 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Cu_re_ligand_colIII_flipped_6_6.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Cu_re_ligand_colIII_flipped_6_6.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-2116.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      2120.
  
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            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                17-Jun-2020 
 ******************************************
 %chk=crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -1   -4.07168   2.53999   3.55948 
 C                    0    -3.32981   1.18152   3.65347 
 C                    0    -2.0823    1.11121   2.81679 
 C                    0    -1.69676   0.25656   1.79477 
 N                    0    -1.00683   2.00124   2.97021 
 C                    0    -0.02947   1.66855   2.06463 
 N                    0    -0.41583   0.61218   1.33444 
 C                    -1   -5.23028   0.89873   0.14672 
 C                    0    -5.86722  -0.17244  -0.76564 
 C                    0    -5.23968  -1.57553  -0.57734 
 C                    0    -3.75742  -1.57389  -0.94266 
 O                    0    -3.36282  -1.07658  -2.04969 
 O                    0    -2.90996  -2.07241  -0.03832 
 C                    -1   -2.26739   4.23783  -2.98316 
 C                    0    -0.99439   3.84055  -3.75955 
 C                    0    -0.19276   2.76414  -3.07583 
 C                    0    -0.32116   2.12247  -1.85343 
 N                    0     0.93169   2.16832  -3.67306 
 C                    0     1.43058   1.20837  -2.82719 
 N                    0     0.69177   1.15846  -1.71038 
 C                    -1    4.68598   4.0033    1.4882 
 C                    0     5.1608    2.62495   1.99749 
 C                    0     4.19242   1.52559   1.65211 
 C                    0     3.2028    1.43262   0.68383 
 N                    0     4.13439   0.30159   2.33773 
 C                    0     3.13526  -0.46932   1.78774 
 N                    0     2.55445   0.19395   0.78233 
 H                    0    -4.98526   2.5156    4.16489 
 H                    0    -4.35355   2.76037   2.52394 
 H                    0    -3.45492   3.37039   3.93048 
 H                    0    -3.99786   0.37855   3.32404 
 H                    0    -3.08878   0.97214   4.70666 
 H                    0    -2.24861  -0.56504   1.36073 
 H                    0    -0.96669   2.76685   3.63025 
 H                    0     0.90825   2.1914    1.97392 
 H                    0    -4.16013   1.01049  -0.06909 
 H                    0    -5.3413    0.62646   1.2061 
 H                    0    -5.71118   1.87496  -0.00251 
 H                    0    -6.94597  -0.23465  -0.56341 
 H                    0    -5.74582   0.12133  -1.81552 
 H                    0    -5.3528   -1.92537   0.4552 
 H                    0    -5.75384  -2.29056  -1.23527 
 H                    0    -2.9366    3.37849  -2.85824 
 H                    0    -2.8132    5.01693  -3.52671 
 H                    0    -2.02084   4.63197  -1.9892 
 H                    0    -1.28208   3.49284  -4.76313 
 H                    0    -0.36554   4.73193  -3.90707 
 H                    0    -1.07473   2.26032  -1.09649 
 H                    0     1.29551   2.39181  -4.59079 
 H                    0     2.26583   0.56268  -3.04207 
 H                    0     4.57996   4.0092    0.39659 
 H                    0     3.7202    4.27751   1.92944 
 H                    0     5.41368   4.77823   1.75361 
 H                    0     5.29646   2.66712   3.0882 
 H                    0     6.14998   2.40233   1.57091 
 H                    0     2.91546   2.15579  -0.06125 
 H                    0     4.72165   0.03675   3.11856 
 H                    0     2.84433  -1.44995   2.1269 
 O                    0    -0.79237  -1.39341  -1.07002 
 H                    0    -1.22754  -1.05551  -1.88636 
 H                    0    -1.65771  -1.78391  -0.51807 
 C                    0     2.98275  -2.51787  -1.5799 
 O                    0     2.28272  -1.46794  -1.70419 
 N                    0     2.44038  -3.71063  -1.18986 
 C                    0     1.00344  -3.90008  -0.97619 
 C                    0     0.52521  -3.44035   0.40889 
 O                    0     0.98945  -2.36982   0.92679 
 N                    0    -0.44869  -4.17781   0.9825 
 H                    0     0.45005  -3.26418  -1.67914 
 H                    0     0.75047  -4.94894  -1.1639 
 H                    0     3.05554  -4.50557  -1.06494 
 H                    0    -0.80406  -4.98166   0.47496 
 C                    0    -1.21373  -3.74757   2.16913 
 H                    0    -1.37167  -4.60159   2.83576 
 H                    0    -0.64151  -2.97842   2.69171 
 H                    0    -2.1737   -3.32858   1.84519 
 C                    0     4.46995  -2.51088  -1.88428 
 H                    0     4.61641  -2.32745  -2.95534 
 H                    0     4.94282  -1.68647  -1.34117 
 H                    0     4.96965  -3.44888  -1.62136 
 Cu                   0     0.75944  -0.39487  -0.22331 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.0717         Frozen                          !
 ! Y1    R(1,-2)                 2.54           Frozen                          !
 ! Z1    R(1,-3)                 3.5595         Frozen                          !
 ! X8    R(8,-1)                -5.2303         Frozen                          !
 ! Y8    R(8,-2)                 0.8987         Frozen                          !
 ! Z8    R(8,-3)                 0.1467         Frozen                          !
 ! X14   R(14,-1)               -2.2674         Frozen                          !
 ! Y14   R(14,-2)                4.2378         Frozen                          !
 ! Z14   R(14,-3)               -2.9832         Frozen                          !
 ! X21   R(21,-1)                4.686          Frozen                          !
 ! Y21   R(21,-2)                4.0033         Frozen                          !
 ! Z21   R(21,-3)                1.4882         Frozen                          !
 ! R1    R(1,2)                  1.5507         estimate D2E/DX2                !
 ! R2    R(1,28)                 1.0962         estimate D2E/DX2                !
 ! R3    R(1,29)                 1.0956         estimate D2E/DX2                !
 ! R4    R(1,30)                 1.0989         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5037         estimate D2E/DX2                !
 ! R6    R(2,31)                 1.0952         estimate D2E/DX2                !
 ! R7    R(2,32)                 1.1005         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3869         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4044         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4068         estimate D2E/DX2                !
 ! R11   R(4,33)                 1.0807         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3733         estimate D2E/DX2                !
 ! R13   R(5,34)                 1.0116         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.341          estimate D2E/DX2                !
 ! R15   R(6,35)                 1.0775         estimate D2E/DX2                !
 ! R16   R(7,81)                 2.1959         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5445         estimate D2E/DX2                !
 ! R18   R(8,36)                 1.0974         estimate D2E/DX2                !
 ! R19   R(8,37)                 1.0994         estimate D2E/DX2                !
 ! R20   R(8,38)                 1.0984         estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5485         estimate D2E/DX2                !
 ! R22   R(9,39)                 1.0993         estimate D2E/DX2                !
 ! R23   R(9,40)                 1.0969         estimate D2E/DX2                !
 ! R24   R(10,11)                1.5266         estimate D2E/DX2                !
 ! R25   R(10,41)                1.096          estimate D2E/DX2                !
 ! R26   R(10,42)                1.0993         estimate D2E/DX2                !
 ! R27   R(11,12)                1.2761         estimate D2E/DX2                !
 ! R28   R(11,13)                1.3359         estimate D2E/DX2                !
 ! R29   R(12,60)                2.1416         estimate D2E/DX2                !
 ! R30   R(13,61)                1.3717         estimate D2E/DX2                !
 ! R31   R(14,15)                1.5431         estimate D2E/DX2                !
 ! R32   R(14,43)                1.0963         estimate D2E/DX2                !
 ! R33   R(14,44)                1.0956         estimate D2E/DX2                !
 ! R34   R(14,45)                1.0973         estimate D2E/DX2                !
 ! R35   R(15,16)                1.5062         estimate D2E/DX2                !
 ! R36   R(15,46)                1.1004         estimate D2E/DX2                !
 ! R37   R(15,47)                1.1008         estimate D2E/DX2                !
 ! R38   R(16,17)                1.3865         estimate D2E/DX2                !
 ! R39   R(16,18)                1.4057         estimate D2E/DX2                !
 ! R40   R(17,20)                1.4056         estimate D2E/DX2                !
 ! R41   R(17,48)                1.0769         estimate D2E/DX2                !
 ! R42   R(18,19)                1.3733         estimate D2E/DX2                !
 ! R43   R(18,49)                1.0122         estimate D2E/DX2                !
 ! R44   R(19,20)                1.34           estimate D2E/DX2                !
 ! R45   R(19,50)                1.0774         estimate D2E/DX2                !
 ! R46   R(20,81)                2.1515         estimate D2E/DX2                !
 ! R47   R(21,22)                1.5442         estimate D2E/DX2                !
 ! R48   R(21,51)                1.0968         estimate D2E/DX2                !
 ! R49   R(21,52)                1.0966         estimate D2E/DX2                !
 ! R50   R(21,53)                1.0957         estimate D2E/DX2                !
 ! R51   R(22,23)                1.5052         estimate D2E/DX2                !
 ! R52   R(22,54)                1.0999         estimate D2E/DX2                !
 ! R53   R(22,55)                1.1            estimate D2E/DX2                !
 ! R54   R(23,24)                1.3876         estimate D2E/DX2                !
 ! R55   R(23,25)                1.4041         estimate D2E/DX2                !
 ! R56   R(24,27)                1.4016         estimate D2E/DX2                !
 ! R57   R(24,56)                1.0774         estimate D2E/DX2                !
 ! R58   R(25,26)                1.3766         estimate D2E/DX2                !
 ! R59   R(25,57)                1.0123         estimate D2E/DX2                !
 ! R60   R(26,27)                1.3372         estimate D2E/DX2                !
 ! R61   R(26,58)                1.0776         estimate D2E/DX2                !
 ! R62   R(27,81)                2.1401         estimate D2E/DX2                !
 ! R63   R(59,60)                0.9849         estimate D2E/DX2                !
 ! R64   R(59,61)                1.0982         estimate D2E/DX2                !
 ! R65   R(59,81)                2.0303         estimate D2E/DX2                !
 ! R66   R(62,63)                1.268          estimate D2E/DX2                !
 ! R67   R(62,64)                1.3671         estimate D2E/DX2                !
 ! R68   R(62,77)                1.518          estimate D2E/DX2                !
 ! R69   R(63,81)                2.3801         estimate D2E/DX2                !
 ! R70   R(64,65)                1.465          estimate D2E/DX2                !
 ! R71   R(64,71)                1.0129         estimate D2E/DX2                !
 ! R72   R(65,66)                1.5357         estimate D2E/DX2                !
 ! R73   R(65,69)                1.0976         estimate D2E/DX2                !
 ! R74   R(65,70)                1.0951         estimate D2E/DX2                !
 ! R75   R(66,67)                1.2766         estimate D2E/DX2                !
 ! R76   R(66,68)                1.3496         estimate D2E/DX2                !
 ! R77   R(67,81)                2.297          estimate D2E/DX2                !
 ! R78   R(68,72)                1.0149         estimate D2E/DX2                !
 ! R79   R(68,73)                1.476          estimate D2E/DX2                !
 ! R80   R(73,74)                1.0949         estimate D2E/DX2                !
 ! R81   R(73,75)                1.0918         estimate D2E/DX2                !
 ! R82   R(73,76)                1.0964         estimate D2E/DX2                !
 ! R83   R(77,78)                1.0965         estimate D2E/DX2                !
 ! R84   R(77,79)                1.0946         estimate D2E/DX2                !
 ! R85   R(77,80)                1.0948         estimate D2E/DX2                !
 ! A1    A(2,1,28)             110.2267         estimate D2E/DX2                !
 ! A2    A(2,1,29)             110.8909         estimate D2E/DX2                !
 ! A3    A(2,1,30)             111.9023         estimate D2E/DX2                !
 ! A4    A(28,1,29)            108.1826         estimate D2E/DX2                !
 ! A5    A(28,1,30)            107.3429         estimate D2E/DX2                !
 ! A6    A(29,1,30)            108.1488         estimate D2E/DX2                !
 ! A7    A(1,2,3)              113.8362         estimate D2E/DX2                !
 ! A8    A(1,2,31)             109.4038         estimate D2E/DX2                !
 ! A9    A(1,2,32)             109.2354         estimate D2E/DX2                !
 ! A10   A(3,2,31)             107.7215         estimate D2E/DX2                !
 ! A11   A(3,2,32)             109.991          estimate D2E/DX2                !
 ! A12   A(31,2,32)            106.3769         estimate D2E/DX2                !
 ! A13   A(2,3,4)              132.0229         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.017          estimate D2E/DX2                !
 ! A15   A(4,3,5)              104.9601         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.783          estimate D2E/DX2                !
 ! A17   A(3,4,33)             128.4966         estimate D2E/DX2                !
 ! A18   A(7,4,33)             121.7152         estimate D2E/DX2                !
 ! A19   A(3,5,6)              108.6288         estimate D2E/DX2                !
 ! A20   A(3,5,34)             125.5402         estimate D2E/DX2                !
 ! A21   A(6,5,34)             125.8262         estimate D2E/DX2                !
 ! A22   A(5,6,7)              110.1718         estimate D2E/DX2                !
 ! A23   A(5,6,35)             123.8723         estimate D2E/DX2                !
 ! A24   A(7,6,35)             125.9552         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.4563         estimate D2E/DX2                !
 ! A26   A(4,7,81)             127.1216         estimate D2E/DX2                !
 ! A27   A(6,7,81)             126.3928         estimate D2E/DX2                !
 ! A28   A(9,8,36)             110.8923         estimate D2E/DX2                !
 ! A29   A(9,8,37)             110.8425         estimate D2E/DX2                !
 ! A30   A(9,8,38)             110.8288         estimate D2E/DX2                !
 ! A31   A(36,8,37)            108.2512         estimate D2E/DX2                !
 ! A32   A(36,8,38)            108.0416         estimate D2E/DX2                !
 ! A33   A(37,8,38)            107.8663         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.9201         estimate D2E/DX2                !
 ! A35   A(8,9,39)             109.5882         estimate D2E/DX2                !
 ! A36   A(8,9,40)             109.5118         estimate D2E/DX2                !
 ! A37   A(10,9,39)            108.9063         estimate D2E/DX2                !
 ! A38   A(10,9,40)            108.3117         estimate D2E/DX2                !
 ! A39   A(39,9,40)            107.4475         estimate D2E/DX2                !
 ! A40   A(9,10,11)            111.3091         estimate D2E/DX2                !
 ! A41   A(9,10,41)            111.219          estimate D2E/DX2                !
 ! A42   A(9,10,42)            109.0886         estimate D2E/DX2                !
 ! A43   A(11,10,41)           109.0257         estimate D2E/DX2                !
 ! A44   A(11,10,42)           108.1554         estimate D2E/DX2                !
 ! A45   A(41,10,42)           107.9349         estimate D2E/DX2                !
 ! A46   A(10,11,12)           120.5464         estimate D2E/DX2                !
 ! A47   A(10,11,13)           116.9721         estimate D2E/DX2                !
 ! A48   A(12,11,13)           122.4473         estimate D2E/DX2                !
 ! A49   A(11,12,60)           104.2391         estimate D2E/DX2                !
 ! A50   A(11,13,61)           105.3009         estimate D2E/DX2                !
 ! A51   A(15,14,43)           111.0452         estimate D2E/DX2                !
 ! A52   A(15,14,44)           110.1481         estimate D2E/DX2                !
 ! A53   A(15,14,45)           111.2763         estimate D2E/DX2                !
 ! A54   A(43,14,44)           108.0492         estimate D2E/DX2                !
 ! A55   A(43,14,45)           108.3902         estimate D2E/DX2                !
 ! A56   A(44,14,45)           107.8119         estimate D2E/DX2                !
 ! A57   A(14,15,16)           113.2443         estimate D2E/DX2                !
 ! A58   A(14,15,46)           108.9385         estimate D2E/DX2                !
 ! A59   A(14,15,47)           109.2825         estimate D2E/DX2                !
 ! A60   A(16,15,46)           109.1059         estimate D2E/DX2                !
 ! A61   A(16,15,47)           109.6017         estimate D2E/DX2                !
 ! A62   A(46,15,47)           106.4395         estimate D2E/DX2                !
 ! A63   A(15,16,17)           132.9711         estimate D2E/DX2                !
 ! A64   A(15,16,18)           122.3956         estimate D2E/DX2                !
 ! A65   A(17,16,18)           104.6246         estimate D2E/DX2                !
 ! A66   A(16,17,20)           109.8998         estimate D2E/DX2                !
 ! A67   A(16,17,48)           128.6977         estimate D2E/DX2                !
 ! A68   A(20,17,48)           121.3651         estimate D2E/DX2                !
 ! A69   A(16,18,19)           108.9768         estimate D2E/DX2                !
 ! A70   A(16,18,49)           125.39           estimate D2E/DX2                !
 ! A71   A(19,18,49)           125.6071         estimate D2E/DX2                !
 ! A72   A(18,19,20)           109.822          estimate D2E/DX2                !
 ! A73   A(18,19,50)           125.2913         estimate D2E/DX2                !
 ! A74   A(20,19,50)           124.844          estimate D2E/DX2                !
 ! A75   A(17,20,19)           106.6754         estimate D2E/DX2                !
 ! A76   A(17,20,81)           126.0267         estimate D2E/DX2                !
 ! A77   A(19,20,81)           125.8466         estimate D2E/DX2                !
 ! A78   A(22,21,51)           111.2705         estimate D2E/DX2                !
 ! A79   A(22,21,52)           111.1787         estimate D2E/DX2                !
 ! A80   A(22,21,53)           110.3148         estimate D2E/DX2                !
 ! A81   A(51,21,52)           108.3            estimate D2E/DX2                !
 ! A82   A(51,21,53)           107.5476         estimate D2E/DX2                !
 ! A83   A(52,21,53)           108.0946         estimate D2E/DX2                !
 ! A84   A(21,22,23)           112.2357         estimate D2E/DX2                !
 ! A85   A(21,22,54)           109.3133         estimate D2E/DX2                !
 ! A86   A(21,22,55)           109.2228         estimate D2E/DX2                !
 ! A87   A(23,22,54)           109.5661         estimate D2E/DX2                !
 ! A88   A(23,22,55)           109.9828         estimate D2E/DX2                !
 ! A89   A(54,22,55)           106.3442         estimate D2E/DX2                !
 ! A90   A(22,23,24)           131.9023         estimate D2E/DX2                !
 ! A91   A(22,23,25)           123.4504         estimate D2E/DX2                !
 ! A92   A(24,23,25)           104.6461         estimate D2E/DX2                !
 ! A93   A(23,24,27)           109.8812         estimate D2E/DX2                !
 ! A94   A(23,24,56)           128.8893         estimate D2E/DX2                !
 ! A95   A(27,24,56)           121.2294         estimate D2E/DX2                !
 ! A96   A(23,25,26)           108.8489         estimate D2E/DX2                !
 ! A97   A(23,25,57)           125.5017         estimate D2E/DX2                !
 ! A98   A(26,25,57)           125.6424         estimate D2E/DX2                !
 ! A99   A(25,26,27)           109.7471         estimate D2E/DX2                !
 ! A100  A(25,26,58)           125.4361         estimate D2E/DX2                !
 ! A101  A(27,26,58)           124.8014         estimate D2E/DX2                !
 ! A102  A(24,27,26)           106.8748         estimate D2E/DX2                !
 ! A103  A(24,27,81)           126.7363         estimate D2E/DX2                !
 ! A104  A(26,27,81)           125.5309         estimate D2E/DX2                !
 ! A105  A(60,59,61)           100.978          estimate D2E/DX2                !
 ! A106  A(60,59,81)           120.9747         estimate D2E/DX2                !
 ! A107  A(61,59,81)           124.5806         estimate D2E/DX2                !
 ! A108  A(12,60,59)           120.0256         estimate D2E/DX2                !
 ! A109  A(63,62,64)           122.0975         estimate D2E/DX2                !
 ! A110  A(63,62,77)           121.1566         estimate D2E/DX2                !
 ! A111  A(64,62,77)           116.7373         estimate D2E/DX2                !
 ! A112  A(62,63,81)           131.7323         estimate D2E/DX2                !
 ! A113  A(62,64,65)           122.9261         estimate D2E/DX2                !
 ! A114  A(62,64,71)           118.6185         estimate D2E/DX2                !
 ! A115  A(65,64,71)           118.4375         estimate D2E/DX2                !
 ! A116  A(64,65,66)           113.4695         estimate D2E/DX2                !
 ! A117  A(64,65,69)           109.0376         estimate D2E/DX2                !
 ! A118  A(64,65,70)           108.9905         estimate D2E/DX2                !
 ! A119  A(66,65,69)           104.3104         estimate D2E/DX2                !
 ! A120  A(66,65,70)           111.6759         estimate D2E/DX2                !
 ! A121  A(69,65,70)           109.1854         estimate D2E/DX2                !
 ! A122  A(65,66,67)           120.243          estimate D2E/DX2                !
 ! A123  A(65,66,68)           116.3895         estimate D2E/DX2                !
 ! A124  A(67,66,68)           123.2447         estimate D2E/DX2                !
 ! A125  A(66,67,81)           118.7808         estimate D2E/DX2                !
 ! A126  A(66,68,72)           118.2247         estimate D2E/DX2                !
 ! A127  A(66,68,73)           123.8117         estimate D2E/DX2                !
 ! A128  A(72,68,73)           116.8356         estimate D2E/DX2                !
 ! A129  A(68,73,74)           109.6889         estimate D2E/DX2                !
 ! A130  A(68,73,75)           108.572          estimate D2E/DX2                !
 ! A131  A(68,73,76)           109.1293         estimate D2E/DX2                !
 ! A132  A(74,73,75)           109.492          estimate D2E/DX2                !
 ! A133  A(74,73,76)           110.5905         estimate D2E/DX2                !
 ! A134  A(75,73,76)           109.3348         estimate D2E/DX2                !
 ! A135  A(62,77,78)           109.1168         estimate D2E/DX2                !
 ! A136  A(62,77,79)           109.0989         estimate D2E/DX2                !
 ! A137  A(62,77,80)           113.2685         estimate D2E/DX2                !
 ! A138  A(78,77,79)           107.5156         estimate D2E/DX2                !
 ! A139  A(78,77,80)           108.4777         estimate D2E/DX2                !
 ! A140  A(79,77,80)           109.2035         estimate D2E/DX2                !
 ! A141  A(7,81,20)             98.1857         estimate D2E/DX2                !
 ! A142  A(7,81,27)             89.3917         estimate D2E/DX2                !
 ! A143  A(7,81,59)             96.4489         estimate D2E/DX2                !
 ! A144  A(7,81,67)             95.3194         estimate D2E/DX2                !
 ! A145  A(20,81,27)            98.7732         estimate D2E/DX2                !
 ! A146  A(20,81,59)            92.4528         estimate D2E/DX2                !
 ! A147  A(20,81,63)            85.1576         estimate D2E/DX2                !
 ! A148  A(27,81,63)            83.0853         estimate D2E/DX2                !
 ! A149  A(27,81,67)            85.256          estimate D2E/DX2                !
 ! A150  A(59,81,63)            90.4562         estimate D2E/DX2                !
 ! A151  A(59,81,67)            82.0956         estimate D2E/DX2                !
 ! A152  A(63,81,67)            81.9409         estimate D2E/DX2                !
 ! A153  L(13,61,59,3,-1)      180.4782         estimate D2E/DX2                !
 ! A154  L(7,81,63,20,-1)      183.3433         estimate D2E/DX2                !
 ! A155  L(20,81,67,7,-1)      193.5051         estimate D2E/DX2                !
 ! A156  L(27,81,59,7,-1)      185.8407         estimate D2E/DX2                !
 ! A157  L(13,61,59,3,-2)      194.4164         estimate D2E/DX2                !
 ! A158  L(7,81,63,20,-2)      172.8726         estimate D2E/DX2                !
 ! A159  L(20,81,67,7,-2)      176.0454         estimate D2E/DX2                !
 ! A160  L(27,81,59,7,-2)      192.2029         estimate D2E/DX2                !
 ! D1    D(28,1,2,3)           178.224          estimate D2E/DX2                !
 ! D2    D(28,1,2,31)           57.6645         estimate D2E/DX2                !
 ! D3    D(28,1,2,32)          -58.4082         estimate D2E/DX2                !
 ! D4    D(29,1,2,3)            58.4495         estimate D2E/DX2                !
 ! D5    D(29,1,2,31)          -62.1099         estimate D2E/DX2                !
 ! D6    D(29,1,2,32)         -178.1827         estimate D2E/DX2                !
 ! D7    D(30,1,2,3)           -62.4006         estimate D2E/DX2                !
 ! D8    D(30,1,2,31)          177.04           estimate D2E/DX2                !
 ! D9    D(30,1,2,32)           60.9673         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -121.7557         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             58.3546         estimate D2E/DX2                !
 ! D12   D(31,2,3,4)            -0.2571         estimate D2E/DX2                !
 ! D13   D(31,2,3,5)           179.8532         estimate D2E/DX2                !
 ! D14   D(32,2,3,4)           115.2885         estimate D2E/DX2                !
 ! D15   D(32,2,3,5)           -64.6012         estimate D2E/DX2                !
 ! D16   D(2,3,4,7)           -179.8071         estimate D2E/DX2                !
 ! D17   D(2,3,4,33)             1.0263         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)              0.0972         estimate D2E/DX2                !
 ! D19   D(5,3,4,33)          -179.0694         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)            179.8421         estimate D2E/DX2                !
 ! D21   D(2,3,5,34)            -0.9123         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)             -0.0731         estimate D2E/DX2                !
 ! D23   D(4,3,5,34)           179.1725         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)             -0.086          estimate D2E/DX2                !
 ! D25   D(3,4,7,81)           178.0351         estimate D2E/DX2                !
 ! D26   D(33,4,7,6)           179.1472         estimate D2E/DX2                !
 ! D27   D(33,4,7,81)           -2.7317         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.0221         estimate D2E/DX2                !
 ! D29   D(3,5,6,35)          -179.6862         estimate D2E/DX2                !
 ! D30   D(34,5,6,7)          -179.2208         estimate D2E/DX2                !
 ! D31   D(34,5,6,35)            1.0709         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)              0.0382         estimate D2E/DX2                !
 ! D33   D(5,6,7,81)          -178.1007         estimate D2E/DX2                !
 ! D34   D(35,6,7,4)           179.739          estimate D2E/DX2                !
 ! D35   D(35,6,7,81)            1.6001         estimate D2E/DX2                !
 ! D36   D(4,7,81,20)          111.8788         estimate D2E/DX2                !
 ! D37   D(4,7,81,27)         -149.345          estimate D2E/DX2                !
 ! D38   D(4,7,81,59)           18.4521         estimate D2E/DX2                !
 ! D39   D(4,7,81,67)          -64.1666         estimate D2E/DX2                !
 ! D40   D(6,7,81,20)          -70.3599         estimate D2E/DX2                !
 ! D41   D(6,7,81,27)           28.4164         estimate D2E/DX2                !
 ! D42   D(6,7,81,59)         -163.7865         estimate D2E/DX2                !
 ! D43   D(6,7,81,67)          113.5947         estimate D2E/DX2                !
 ! D44   D(36,8,9,10)           60.9464         estimate D2E/DX2                !
 ! D45   D(36,8,9,39)         -177.4613         estimate D2E/DX2                !
 ! D46   D(36,8,9,40)          -59.8329         estimate D2E/DX2                !
 ! D47   D(37,8,9,10)          -59.3199         estimate D2E/DX2                !
 ! D48   D(37,8,9,39)           62.2725         estimate D2E/DX2                !
 ! D49   D(37,8,9,40)          179.9009         estimate D2E/DX2                !
 ! D50   D(38,8,9,10)         -179.0603         estimate D2E/DX2                !
 ! D51   D(38,8,9,39)          -57.4679         estimate D2E/DX2                !
 ! D52   D(38,8,9,40)           60.1605         estimate D2E/DX2                !
 ! D53   D(8,9,10,11)          -62.1154         estimate D2E/DX2                !
 ! D54   D(8,9,10,41)           59.6746         estimate D2E/DX2                !
 ! D55   D(8,9,10,42)          178.6157         estimate D2E/DX2                !
 ! D56   D(39,9,10,11)         175.908          estimate D2E/DX2                !
 ! D57   D(39,9,10,41)         -62.302          estimate D2E/DX2                !
 ! D58   D(39,9,10,42)          56.6391         estimate D2E/DX2                !
 ! D59   D(40,9,10,11)          59.3449         estimate D2E/DX2                !
 ! D60   D(40,9,10,41)        -178.8651         estimate D2E/DX2                !
 ! D61   D(40,9,10,42)         -59.924          estimate D2E/DX2                !
 ! D62   D(9,10,11,12)         -49.791          estimate D2E/DX2                !
 ! D63   D(9,10,11,13)         128.1345         estimate D2E/DX2                !
 ! D64   D(41,10,11,12)       -172.8462         estimate D2E/DX2                !
 ! D65   D(41,10,11,13)          5.0792         estimate D2E/DX2                !
 ! D66   D(42,10,11,12)         70.0327         estimate D2E/DX2                !
 ! D67   D(42,10,11,13)       -112.0419         estimate D2E/DX2                !
 ! D68   D(10,11,12,60)        171.149          estimate D2E/DX2                !
 ! D69   D(13,11,12,60)         -6.66           estimate D2E/DX2                !
 ! D70   D(10,11,13,61)       -171.7013         estimate D2E/DX2                !
 ! D71   D(12,11,13,61)          6.1815         estimate D2E/DX2                !
 ! D72   D(11,12,60,59)          0.1501         estimate D2E/DX2                !
 ! D73   D(11,13,59,60)         -6.244          estimate D2E/DX2                !
 ! D74   D(11,13,59,81)        128.7643         estimate D2E/DX2                !
 ! D75   D(43,14,15,16)        -60.0027         estimate D2E/DX2                !
 ! D76   D(43,14,15,46)         61.598          estimate D2E/DX2                !
 ! D77   D(43,14,15,47)        177.5121         estimate D2E/DX2                !
 ! D78   D(44,14,15,16)       -179.6585         estimate D2E/DX2                !
 ! D79   D(44,14,15,46)        -58.0578         estimate D2E/DX2                !
 ! D80   D(44,14,15,47)         57.8563         estimate D2E/DX2                !
 ! D81   D(45,14,15,16)         60.834          estimate D2E/DX2                !
 ! D82   D(45,14,15,46)       -177.5654         estimate D2E/DX2                !
 ! D83   D(45,14,15,47)        -61.6512         estimate D2E/DX2                !
 ! D84   D(14,15,16,17)         -4.9168         estimate D2E/DX2                !
 ! D85   D(14,15,16,18)        173.8303         estimate D2E/DX2                !
 ! D86   D(46,15,16,17)       -126.4235         estimate D2E/DX2                !
 ! D87   D(46,15,16,18)         52.3236         estimate D2E/DX2                !
 ! D88   D(47,15,16,17)        117.3908         estimate D2E/DX2                !
 ! D89   D(47,15,16,18)        -63.8621         estimate D2E/DX2                !
 ! D90   D(15,16,17,20)        178.6524         estimate D2E/DX2                !
 ! D91   D(15,16,17,48)          0.8837         estimate D2E/DX2                !
 ! D92   D(18,16,17,20)         -0.2543         estimate D2E/DX2                !
 ! D93   D(18,16,17,48)       -178.023          estimate D2E/DX2                !
 ! D94   D(15,16,18,19)       -178.671          estimate D2E/DX2                !
 ! D95   D(15,16,18,49)         -0.4486         estimate D2E/DX2                !
 ! D96   D(17,16,18,19)          0.3815         estimate D2E/DX2                !
 ! D97   D(17,16,18,49)        178.604          estimate D2E/DX2                !
 ! D98   D(16,17,20,19)          0.034          estimate D2E/DX2                !
 ! D99   D(16,17,20,81)       -166.8073         estimate D2E/DX2                !
 ! D100  D(48,17,20,19)        177.9946         estimate D2E/DX2                !
 ! D101  D(48,17,20,81)         11.1534         estimate D2E/DX2                !
 ! D102  D(16,18,19,20)         -0.3806         estimate D2E/DX2                !
 ! D103  D(16,18,19,50)        177.3302         estimate D2E/DX2                !
 ! D104  D(49,18,19,20)       -178.5982         estimate D2E/DX2                !
 ! D105  D(49,18,19,50)         -0.8874         estimate D2E/DX2                !
 ! D106  D(18,19,20,17)          0.2124         estimate D2E/DX2                !
 ! D107  D(18,19,20,81)        167.0842         estimate D2E/DX2                !
 ! D108  D(50,19,20,17)       -177.5109         estimate D2E/DX2                !
 ! D109  D(50,19,20,81)        -10.6391         estimate D2E/DX2                !
 ! D110  D(17,20,81,7)         -27.2358         estimate D2E/DX2                !
 ! D111  D(17,20,81,27)       -117.886          estimate D2E/DX2                !
 ! D112  D(17,20,81,59)         69.6413         estimate D2E/DX2                !
 ! D113  D(17,20,81,63)        159.8916         estimate D2E/DX2                !
 ! D114  D(19,20,81,7)         168.371          estimate D2E/DX2                !
 ! D115  D(19,20,81,27)         77.7208         estimate D2E/DX2                !
 ! D116  D(19,20,81,59)        -94.7519         estimate D2E/DX2                !
 ! D117  D(19,20,81,63)         -4.5015         estimate D2E/DX2                !
 ! D118  D(51,21,22,23)        -60.5631         estimate D2E/DX2                !
 ! D119  D(51,21,22,54)        177.6578         estimate D2E/DX2                !
 ! D120  D(51,21,22,55)         61.6819         estimate D2E/DX2                !
 ! D121  D(52,21,22,23)         60.2462         estimate D2E/DX2                !
 ! D122  D(52,21,22,54)        -61.5329         estimate D2E/DX2                !
 ! D123  D(52,21,22,55)       -177.5088         estimate D2E/DX2                !
 ! D124  D(53,21,22,23)       -179.8456         estimate D2E/DX2                !
 ! D125  D(53,21,22,54)         58.3753         estimate D2E/DX2                !
 ! D126  D(53,21,22,55)        -57.6006         estimate D2E/DX2                !
 ! D127  D(21,22,23,24)         21.1917         estimate D2E/DX2                !
 ! D128  D(21,22,23,25)       -158.3434         estimate D2E/DX2                !
 ! D129  D(54,22,23,24)        142.8264         estimate D2E/DX2                !
 ! D130  D(54,22,23,25)        -36.7086         estimate D2E/DX2                !
 ! D131  D(55,22,23,24)       -100.6206         estimate D2E/DX2                !
 ! D132  D(55,22,23,25)         79.8443         estimate D2E/DX2                !
 ! D133  D(22,23,24,27)       -179.1734         estimate D2E/DX2                !
 ! D134  D(22,23,24,56)          0.7021         estimate D2E/DX2                !
 ! D135  D(25,23,24,27)          0.4257         estimate D2E/DX2                !
 ! D136  D(25,23,24,56)       -179.6988         estimate D2E/DX2                !
 ! D137  D(22,23,25,26)        179.2178         estimate D2E/DX2                !
 ! D138  D(22,23,25,57)          0.1432         estimate D2E/DX2                !
 ! D139  D(24,23,25,26)         -0.4246         estimate D2E/DX2                !
 ! D140  D(24,23,25,57)       -179.4991         estimate D2E/DX2                !
 ! D141  D(23,24,27,26)         -0.2725         estimate D2E/DX2                !
 ! D142  D(23,24,27,81)        169.527          estimate D2E/DX2                !
 ! D143  D(56,24,27,26)        179.8409         estimate D2E/DX2                !
 ! D144  D(56,24,27,81)        -10.3596         estimate D2E/DX2                !
 ! D145  D(23,25,26,27)          0.2751         estimate D2E/DX2                !
 ! D146  D(23,25,26,58)       -178.3528         estimate D2E/DX2                !
 ! D147  D(57,25,26,27)        179.348          estimate D2E/DX2                !
 ! D148  D(57,25,26,58)          0.7202         estimate D2E/DX2                !
 ! D149  D(25,26,27,24)         -0.0046         estimate D2E/DX2                !
 ! D150  D(25,26,27,81)       -169.9612         estimate D2E/DX2                !
 ! D151  D(58,26,27,24)        178.6339         estimate D2E/DX2                !
 ! D152  D(58,26,27,81)          8.6773         estimate D2E/DX2                !
 ! D153  D(24,27,81,7)         -82.7221         estimate D2E/DX2                !
 ! D154  D(24,27,81,20)         15.4668         estimate D2E/DX2                !
 ! D155  D(24,27,81,63)         99.4537         estimate D2E/DX2                !
 ! D156  D(24,27,81,67)       -178.1109         estimate D2E/DX2                !
 ! D157  D(26,27,81,7)          85.2585         estimate D2E/DX2                !
 ! D158  D(26,27,81,20)       -176.5526         estimate D2E/DX2                !
 ! D159  D(26,27,81,63)        -92.5657         estimate D2E/DX2                !
 ! D160  D(26,27,81,67)        -10.1302         estimate D2E/DX2                !
 ! D161  D(61,59,60,12)          5.4504         estimate D2E/DX2                !
 ! D162  D(81,59,60,12)       -136.8045         estimate D2E/DX2                !
 ! D163  D(60,59,81,7)          99.2107         estimate D2E/DX2                !
 ! D164  D(60,59,81,20)          0.6846         estimate D2E/DX2                !
 ! D165  D(60,59,81,63)        -84.4881         estimate D2E/DX2                !
 ! D166  D(60,59,81,67)       -166.2869         estimate D2E/DX2                !
 ! D167  D(61,59,81,7)         -33.9114         estimate D2E/DX2                !
 ! D168  D(61,59,81,20)       -132.4376         estimate D2E/DX2                !
 ! D169  D(61,59,81,63)        142.3898         estimate D2E/DX2                !
 ! D170  D(61,59,81,67)         60.591          estimate D2E/DX2                !
 ! D171  D(64,62,63,81)         51.7052         estimate D2E/DX2                !
 ! D172  D(77,62,63,81)       -129.3928         estimate D2E/DX2                !
 ! D173  D(63,62,64,65)          4.4407         estimate D2E/DX2                !
 ! D174  D(63,62,64,71)       -177.124          estimate D2E/DX2                !
 ! D175  D(77,62,64,65)       -174.5071         estimate D2E/DX2                !
 ! D176  D(77,62,64,71)          3.9282         estimate D2E/DX2                !
 ! D177  D(63,62,77,78)        -65.9154         estimate D2E/DX2                !
 ! D178  D(63,62,77,79)         51.285          estimate D2E/DX2                !
 ! D179  D(63,62,77,80)        173.1419         estimate D2E/DX2                !
 ! D180  D(64,62,77,78)        113.0431         estimate D2E/DX2                !
 ! D181  D(64,62,77,79)       -129.7565         estimate D2E/DX2                !
 ! D182  D(64,62,77,80)         -7.8996         estimate D2E/DX2                !
 ! D183  D(62,63,81,20)        173.7117         estimate D2E/DX2                !
 ! D184  D(62,63,81,27)         74.2455         estimate D2E/DX2                !
 ! D185  D(62,63,81,59)        -93.8654         estimate D2E/DX2                !
 ! D186  D(62,63,81,67)        -11.9146         estimate D2E/DX2                !
 ! D187  D(62,64,65,66)        -82.7776         estimate D2E/DX2                !
 ! D188  D(62,64,65,69)         33.0            estimate D2E/DX2                !
 ! D189  D(62,64,65,70)        152.1042         estimate D2E/DX2                !
 ! D190  D(71,64,65,66)         98.7844         estimate D2E/DX2                !
 ! D191  D(71,64,65,69)       -145.4381         estimate D2E/DX2                !
 ! D192  D(71,64,65,70)        -26.3338         estimate D2E/DX2                !
 ! D193  D(64,65,66,67)         40.0569         estimate D2E/DX2                !
 ! D194  D(64,65,66,68)       -143.8426         estimate D2E/DX2                !
 ! D195  D(69,65,66,67)        -78.4816         estimate D2E/DX2                !
 ! D196  D(69,65,66,68)         97.6189         estimate D2E/DX2                !
 ! D197  D(70,65,66,67)        163.7211         estimate D2E/DX2                !
 ! D198  D(70,65,66,68)        -20.1784         estimate D2E/DX2                !
 ! D199  D(65,66,67,81)         57.6183         estimate D2E/DX2                !
 ! D200  D(68,66,67,81)       -118.2045         estimate D2E/DX2                !
 ! D201  D(65,66,68,72)          0.0306         estimate D2E/DX2                !
 ! D202  D(65,66,68,73)       -167.4242         estimate D2E/DX2                !
 ! D203  D(67,66,68,72)        176.0023         estimate D2E/DX2                !
 ! D204  D(67,66,68,73)          8.5476         estimate D2E/DX2                !
 ! D205  D(66,67,81,7)         119.7537         estimate D2E/DX2                !
 ! D206  D(66,67,81,27)       -151.3021         estimate D2E/DX2                !
 ! D207  D(66,67,81,59)         23.9593         estimate D2E/DX2                !
 ! D208  D(66,67,81,63)        -67.6324         estimate D2E/DX2                !
 ! D209  D(66,68,73,74)       -140.2722         estimate D2E/DX2                !
 ! D210  D(66,68,73,75)        -20.6621         estimate D2E/DX2                !
 ! D211  D(66,68,73,76)         98.431          estimate D2E/DX2                !
 ! D212  D(72,68,73,74)         52.1129         estimate D2E/DX2                !
 ! D213  D(72,68,73,75)        171.723          estimate D2E/DX2                !
 ! D214  D(72,68,73,76)        -69.1838         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    481 maximum allowed number of steps=    486.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.068020   -2.539210   -3.559810
      2          6           0       -3.326564   -1.180490   -3.653414
      3          6           0       -2.079180   -1.109980   -2.816567
      4          6           0       -1.694023   -0.255430   -1.794320
      5          7           0       -1.003412   -1.999648   -2.970046
      6          6           0       -0.026264   -1.666851   -2.064276
      7          7           0       -0.413041   -0.610751   -1.333911
      8          6           0       -5.227551   -0.899048   -0.146843
      9          6           0       -5.864932    0.171724    0.765674
     10          6           0       -5.237804    1.575056    0.577751
     11          6           0       -3.755590    1.573794    0.943258
     12          8           0       -3.360976    1.076365    2.050230
     13          8           0       -2.908166    2.072774    0.039126
     14          6           0       -2.264012   -4.237903    2.982684
     15          6           0       -0.991236   -3.840404    3.759312
     16          6           0       -0.189854   -2.763595    3.075921
     17          6           0       -0.318298   -2.121706    1.853645
     18          7           0        0.934340   -2.167557    3.673421
     19          6           0        1.433035   -1.207270    2.827825
     20          7           0        0.694351   -1.157347    1.710929
     21          6           0        4.689832   -4.000266   -1.487772
     22          6           0        5.164293   -2.621656   -1.996708
     23          6           0        4.195530   -1.522667   -1.651204
     24          6           0        3.205763   -1.430219   -0.683025
     25          7           0        4.137204   -0.298545   -2.336570
     26          6           0        3.137773    0.471938   -1.786535
     27          7           0        2.557044   -0.191726   -0.781338
     28          1           0       -4.981541   -2.514978   -4.165329
     29          1           0       -4.349950   -2.759907   -2.524357
     30          1           0       -3.450960   -3.369344   -3.930914
     31          1           0       -3.994902   -0.377799   -3.323899
     32          1           0       -3.085463   -0.970816   -4.706530
     33          1           0       -2.246184    0.565905   -1.360172
     34          1           0       -0.962954   -2.765094   -3.630250
     35          1           0        0.911602   -2.189425   -1.973560
     36          1           0       -4.157394   -1.010522    0.069073
     37          1           0       -5.338525   -0.626582   -1.206171
     38          1           0       -5.708165   -1.875454    0.002117
     39          1           0       -6.943675    0.233648    0.563322
     40          1           0       -5.743570   -0.122229    1.815504
     41          1           0       -5.350907    1.925079   -0.454726
     42          1           0       -5.752264    2.289786    1.235772
     43          1           0       -2.933474   -3.378749    2.857864
     44          1           0       -2.809645   -5.017289    3.525993
     45          1           0       -2.017218   -4.631760    1.988671
     46          1           0       -1.279150   -3.492998    4.762936
     47          1           0       -0.362129   -4.731620    3.906717
     48          1           0       -1.071733   -2.259617    1.096588
     49          1           0        1.298120   -2.391130    4.591155
     50          1           0        2.268065   -0.561365    3.042942
     51          1           0        4.583677   -4.006430   -0.396177
     52          1           0        3.724195   -4.274682   -1.929193
     53          1           0        5.417807   -4.774915   -1.753263
     54          1           0        5.300098   -2.663556   -3.087403
     55          1           0        6.153352   -2.398823   -1.569951
     56          1           0        2.918555   -2.153641    0.061862
     57          1           0        4.724480   -0.033357   -3.117267
     58          1           0        2.846580    1.452549   -2.125522
     59          8           0       -0.790497    1.394202    1.070939
     60          1           0       -1.225659    1.055993    1.887153
     61          1           0       -1.655892    1.784554    0.518969
     62          6           0        2.984216    2.519720    1.581522
     63          8           0        2.284492    1.469538    1.705503
     64          7           0        2.441523    3.712389    1.191678
     65          6           0        1.004552    3.901440    0.977866
     66          6           0        0.526631    3.441865   -0.407366
     67          8           0        0.991262    2.371596   -0.925443
     68          7           0       -0.447426    4.179150   -0.980933
     69          1           0        0.451264    3.265222    1.680613
     70          1           0        0.751234    4.950186    1.165772
     71          1           0        3.056448    4.507549    1.067007
     72          1           0       -0.803105    4.982778   -0.473267
     73          6           0       -1.212185    3.748927   -2.167749
     74          1           0       -1.370310    4.603045   -2.834217
     75          1           0       -0.639661    2.980065   -2.690431
     76          1           0       -2.172068    3.329572   -1.844021
     77          6           0        4.471371    2.513116    1.886090
     78          1           0        4.617756    2.329503    2.957128
     79          1           0        4.944566    1.688977    1.342858
     80          1           0        4.970819    3.451331    1.623431
     81         29           0        0.761724    0.396327    0.224206
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0968797      0.0727524      0.0660168
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5188.7998957834 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34142 LenP2D=  124153.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.43D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did   100 forward-backward iterations
 EnCoef did     3 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1950.47067916     A.U. after   30 cycles
            NFock= 30  Conv=0.57D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5008
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7517,   after     0.7500

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.21535 -19.21264 -19.19443 -19.15875 -19.14899
 Alpha  occ. eigenvalues --  -14.49921 -14.48231 -14.48015 -14.46878 -14.46237
 Alpha  occ. eigenvalues --  -14.45360 -14.43425 -14.42953 -10.41231 -10.40696
 Alpha  occ. eigenvalues --  -10.36282 -10.34773 -10.34754 -10.34651 -10.34391
 Alpha  occ. eigenvalues --  -10.33337 -10.32620 -10.31930 -10.31485 -10.30094
 Alpha  occ. eigenvalues --  -10.29819 -10.29225 -10.29012 -10.28590 -10.28351
 Alpha  occ. eigenvalues --  -10.27892 -10.27151 -10.25515 -10.25243 -10.23082
 Alpha  occ. eigenvalues --  -10.22872 -10.22254  -4.50456  -3.05307  -2.99234
 Alpha  occ. eigenvalues --   -2.98384  -1.14597  -1.13666  -1.13467  -1.11913
 Alpha  occ. eigenvalues --   -1.11543  -1.09864  -1.05193  -1.03276  -1.02477
 Alpha  occ. eigenvalues --   -0.99779  -0.99532  -0.97721  -0.97334  -0.89975
 Alpha  occ. eigenvalues --   -0.88165  -0.87712  -0.86934  -0.83337  -0.83195
 Alpha  occ. eigenvalues --   -0.82621  -0.81612  -0.81510  -0.77988  -0.74644
 Alpha  occ. eigenvalues --   -0.74357  -0.73429  -0.72588  -0.72382  -0.71713
 Alpha  occ. eigenvalues --   -0.70770  -0.70344  -0.69452  -0.68971  -0.68219
 Alpha  occ. eigenvalues --   -0.67694  -0.65053  -0.64730  -0.63113  -0.62892
 Alpha  occ. eigenvalues --   -0.62754  -0.60488  -0.58916  -0.58440  -0.57105
 Alpha  occ. eigenvalues --   -0.56527  -0.56321  -0.55441  -0.55193  -0.54961
 Alpha  occ. eigenvalues --   -0.54783  -0.54754  -0.54491  -0.54041  -0.53761
 Alpha  occ. eigenvalues --   -0.53570  -0.53021  -0.52855  -0.52535  -0.52001
 Alpha  occ. eigenvalues --   -0.51731  -0.51490  -0.51233  -0.51165  -0.51139
 Alpha  occ. eigenvalues --   -0.51031  -0.50711  -0.50150  -0.49771  -0.49593
 Alpha  occ. eigenvalues --   -0.48877  -0.47906  -0.47193  -0.46994  -0.46907
 Alpha  occ. eigenvalues --   -0.46704  -0.46571  -0.46097  -0.46064  -0.45905
 Alpha  occ. eigenvalues --   -0.45294  -0.45180  -0.44975  -0.44889  -0.44519
 Alpha  occ. eigenvalues --   -0.44209  -0.43948  -0.43551  -0.43443  -0.43333
 Alpha  occ. eigenvalues --   -0.42839  -0.42614  -0.40337  -0.39845  -0.39208
 Alpha  occ. eigenvalues --   -0.38589  -0.38197  -0.37957  -0.37753  -0.37732
 Alpha  occ. eigenvalues --   -0.37273  -0.36290  -0.35802  -0.35082  -0.34428
 Alpha  occ. eigenvalues --   -0.34012  -0.32383  -0.31848  -0.31203  -0.31146
 Alpha  occ. eigenvalues --   -0.29129
 Alpha virt. eigenvalues --   -0.10373  -0.09799  -0.08908  -0.08370  -0.08111
 Alpha virt. eigenvalues --   -0.06448  -0.05842  -0.05513  -0.05164  -0.04149
 Alpha virt. eigenvalues --   -0.03777  -0.02754  -0.02155  -0.01736  -0.00242
 Alpha virt. eigenvalues --   -0.00131   0.00294   0.00900   0.02570   0.02717
 Alpha virt. eigenvalues --    0.02983   0.03925   0.04001   0.04618   0.04971
 Alpha virt. eigenvalues --    0.05785   0.05789   0.06292   0.06582   0.07207
 Alpha virt. eigenvalues --    0.07496   0.07676   0.07891   0.08062   0.08148
 Alpha virt. eigenvalues --    0.08776   0.09008   0.09325   0.09599   0.09840
 Alpha virt. eigenvalues --    0.09975   0.10040   0.10580   0.10782   0.10900
 Alpha virt. eigenvalues --    0.11184   0.11471   0.11675   0.11880   0.12124
 Alpha virt. eigenvalues --    0.12232   0.12400   0.12710   0.12911   0.12987
 Alpha virt. eigenvalues --    0.13124   0.13177   0.13732   0.13761   0.14136
 Alpha virt. eigenvalues --    0.14300   0.14395   0.14718   0.14947   0.14996
 Alpha virt. eigenvalues --    0.15074   0.15976   0.16103   0.16509   0.16714
 Alpha virt. eigenvalues --    0.17066   0.17136   0.17595   0.17970   0.18463
 Alpha virt. eigenvalues --    0.18636   0.18942   0.19644   0.19928   0.20089
 Alpha virt. eigenvalues --    0.20436   0.20776   0.20912   0.21023   0.21343
 Alpha virt. eigenvalues --    0.21721   0.21810   0.22166   0.22223   0.22929
 Alpha virt. eigenvalues --    0.23041   0.23501   0.23794   0.24161   0.24593
 Alpha virt. eigenvalues --    0.24698   0.24960   0.25197   0.25708   0.25832
 Alpha virt. eigenvalues --    0.26269   0.26781   0.27167   0.27275   0.27601
 Alpha virt. eigenvalues --    0.27865   0.28276   0.28423   0.29333   0.29954
 Alpha virt. eigenvalues --    0.30805   0.30861   0.31252   0.32017   0.32322
 Alpha virt. eigenvalues --    0.32560   0.33101   0.33333   0.33857   0.34552
 Alpha virt. eigenvalues --    0.34893   0.35253   0.35576   0.35981   0.36153
 Alpha virt. eigenvalues --    0.36581   0.37000   0.37180   0.37359   0.37575
 Alpha virt. eigenvalues --    0.38044   0.38690   0.38908   0.39284   0.39569
 Alpha virt. eigenvalues --    0.39658   0.40137   0.40398   0.40687   0.40970
 Alpha virt. eigenvalues --    0.41501   0.41878   0.42317   0.42649   0.43109
 Alpha virt. eigenvalues --    0.43578   0.43933   0.44561   0.44869   0.45276
 Alpha virt. eigenvalues --    0.45811   0.46596   0.47352   0.47443   0.48175
 Alpha virt. eigenvalues --    0.48893   0.49487   0.49856   0.50482   0.51247
 Alpha virt. eigenvalues --    0.51674   0.52827   0.52916   0.53342   0.54203
 Alpha virt. eigenvalues --    0.55241   0.55281   0.57118   0.57581   0.58257
 Alpha virt. eigenvalues --    0.58830   0.61173   0.63393   0.63580   0.64233
 Alpha virt. eigenvalues --    0.65400   0.66926   0.67753   0.69283   0.70061
 Alpha virt. eigenvalues --    0.71112   0.71988   0.73236   0.74280   0.75106
 Alpha virt. eigenvalues --    0.75385   0.76296   0.77027   0.77993   0.79018
 Alpha virt. eigenvalues --    0.79408   0.80155   0.80723   0.81180   0.83477
 Alpha virt. eigenvalues --    0.84035   0.84154   0.86688   0.86917   0.87608
 Alpha virt. eigenvalues --    0.88153   0.89113   0.89249   0.90732   0.91561
 Alpha virt. eigenvalues --    0.92265   0.93412   0.94009   0.95346   0.96203
 Alpha virt. eigenvalues --    0.96641   0.96915   0.98204   0.98615   0.99181
 Alpha virt. eigenvalues --    0.99627   1.00004   1.00462   1.01112   1.01534
 Alpha virt. eigenvalues --    1.02560   1.03171   1.03340   1.03828   1.03965
 Alpha virt. eigenvalues --    1.04883   1.04985   1.05348   1.05650   1.05983
 Alpha virt. eigenvalues --    1.06177   1.06698   1.06984   1.07336   1.07774
 Alpha virt. eigenvalues --    1.07851   1.08273   1.08530   1.09266   1.10138
 Alpha virt. eigenvalues --    1.10775   1.10953   1.11311   1.11853   1.13274
 Alpha virt. eigenvalues --    1.13864   1.14230   1.15681   1.16656   1.16902
 Alpha virt. eigenvalues --    1.17108   1.17532   1.18574   1.18986   1.20452
 Alpha virt. eigenvalues --    1.20970   1.21764   1.22357   1.23445   1.25055
 Alpha virt. eigenvalues --    1.25909   1.26639   1.28337   1.28375   1.28882
 Alpha virt. eigenvalues --    1.31131   1.36070   1.37319   1.38775   1.40533
 Alpha virt. eigenvalues --    1.43157   1.44919   1.46358   1.47415   1.47559
 Alpha virt. eigenvalues --    1.49927   1.52024   1.55297   1.55877   1.57720
 Alpha virt. eigenvalues --    1.63587   1.68713   1.70005   1.75436   1.81702
 Alpha virt. eigenvalues --    1.88210   1.90031   2.00064   2.06436   7.23951
  Beta  occ. eigenvalues --  -19.21511 -19.21214 -19.19143 -19.15843 -19.14883
  Beta  occ. eigenvalues --  -14.49914 -14.48228 -14.48014 -14.46877 -14.46224
  Beta  occ. eigenvalues --  -14.45140 -14.43316 -14.42861 -10.41231 -10.40696
  Beta  occ. eigenvalues --  -10.36283 -10.34775 -10.34757 -10.34653 -10.34385
  Beta  occ. eigenvalues --  -10.33337 -10.32616 -10.31926 -10.31487 -10.30093
  Beta  occ. eigenvalues --  -10.29819 -10.29226 -10.29011 -10.28592 -10.28350
  Beta  occ. eigenvalues --  -10.27892 -10.27151 -10.25515 -10.25243 -10.23077
  Beta  occ. eigenvalues --  -10.22872 -10.22254  -4.45575  -2.96352  -2.95703
  Beta  occ. eigenvalues --   -2.95506  -1.14554  -1.13580  -1.13403  -1.11872
  Beta  occ. eigenvalues --   -1.11510  -1.09772  -1.04630  -1.03261  -1.02437
  Beta  occ. eigenvalues --   -0.99702  -0.99353  -0.97629  -0.97258  -0.89962
  Beta  occ. eigenvalues --   -0.88158  -0.87708  -0.86927  -0.83311  -0.83189
  Beta  occ. eigenvalues --   -0.82616  -0.81599  -0.81499  -0.77984  -0.74634
  Beta  occ. eigenvalues --   -0.74332  -0.73286  -0.72574  -0.72365  -0.71638
  Beta  occ. eigenvalues --   -0.70719  -0.70335  -0.69434  -0.68943  -0.68206
  Beta  occ. eigenvalues --   -0.67686  -0.65033  -0.64664  -0.63078  -0.62885
  Beta  occ. eigenvalues --   -0.62735  -0.60466  -0.58787  -0.58346  -0.57010
  Beta  occ. eigenvalues --   -0.56444  -0.56045  -0.55257  -0.55074  -0.54822
  Beta  occ. eigenvalues --   -0.54724  -0.54697  -0.54138  -0.53942  -0.53708
  Beta  occ. eigenvalues --   -0.52966  -0.52896  -0.52516  -0.51947  -0.51709
  Beta  occ. eigenvalues --   -0.51448  -0.51166  -0.51145  -0.51073  -0.50995
  Beta  occ. eigenvalues --   -0.50662  -0.50280  -0.49846  -0.49738  -0.49258
  Beta  occ. eigenvalues --   -0.47813  -0.47145  -0.46706  -0.46527  -0.46384
  Beta  occ. eigenvalues --   -0.46165  -0.45927  -0.45762  -0.45471  -0.45225
  Beta  occ. eigenvalues --   -0.45083  -0.44870  -0.44553  -0.44287  -0.43777
  Beta  occ. eigenvalues --   -0.43513  -0.43372  -0.43202  -0.42831  -0.42536
  Beta  occ. eigenvalues --   -0.42036  -0.41586  -0.39986  -0.39386  -0.38539
  Beta  occ. eigenvalues --   -0.38395  -0.38024  -0.37745  -0.37683  -0.37147
  Beta  occ. eigenvalues --   -0.36418  -0.36110  -0.34980  -0.34106  -0.33528
  Beta  occ. eigenvalues --   -0.32380  -0.31843  -0.31181  -0.31119  -0.29077
  Beta virt. eigenvalues --   -0.20652  -0.10254  -0.09727  -0.08864  -0.08338
  Beta virt. eigenvalues --   -0.08073  -0.06389  -0.05825  -0.05500  -0.05148
  Beta virt. eigenvalues --   -0.04111  -0.03745  -0.02736  -0.02096  -0.01711
  Beta virt. eigenvalues --   -0.00232  -0.00107   0.00301   0.00978   0.02587
  Beta virt. eigenvalues --    0.02724   0.03009   0.03931   0.04017   0.04638
  Beta virt. eigenvalues --    0.04986   0.05789   0.05846   0.06328   0.06604
  Beta virt. eigenvalues --    0.07219   0.07504   0.07695   0.07923   0.08071
  Beta virt. eigenvalues --    0.08165   0.08789   0.09027   0.09349   0.09620
  Beta virt. eigenvalues --    0.09853   0.09987   0.10050   0.10607   0.10800
  Beta virt. eigenvalues --    0.10914   0.11204   0.11487   0.11693   0.11901
  Beta virt. eigenvalues --    0.12147   0.12247   0.12408   0.12736   0.12942
  Beta virt. eigenvalues --    0.12994   0.13136   0.13210   0.13751   0.13774
  Beta virt. eigenvalues --    0.14156   0.14314   0.14403   0.14735   0.14967
  Beta virt. eigenvalues --    0.15017   0.15097   0.16012   0.16133   0.16518
  Beta virt. eigenvalues --    0.16725   0.17086   0.17152   0.17619   0.17983
  Beta virt. eigenvalues --    0.18475   0.18654   0.18993   0.19674   0.19946
  Beta virt. eigenvalues --    0.20118   0.20464   0.20799   0.20922   0.21042
  Beta virt. eigenvalues --    0.21358   0.21749   0.21839   0.22179   0.22237
  Beta virt. eigenvalues --    0.23016   0.23049   0.23516   0.23811   0.24174
  Beta virt. eigenvalues --    0.24612   0.24712   0.24967   0.25213   0.25720
  Beta virt. eigenvalues --    0.25839   0.26288   0.26809   0.27213   0.27299
  Beta virt. eigenvalues --    0.27623   0.27877   0.28292   0.28437   0.29367
  Beta virt. eigenvalues --    0.29985   0.30840   0.30887   0.31284   0.32048
  Beta virt. eigenvalues --    0.32346   0.32590   0.33155   0.33373   0.33878
  Beta virt. eigenvalues --    0.34570   0.34929   0.35273   0.35597   0.36005
  Beta virt. eigenvalues --    0.36175   0.36592   0.37053   0.37207   0.37396
  Beta virt. eigenvalues --    0.37619   0.38073   0.38704   0.38926   0.39308
  Beta virt. eigenvalues --    0.39598   0.39699   0.40162   0.40437   0.40709
  Beta virt. eigenvalues --    0.40993   0.41516   0.41904   0.42341   0.42665
  Beta virt. eigenvalues --    0.43153   0.43603   0.43980   0.44600   0.44897
  Beta virt. eigenvalues --    0.45306   0.45859   0.46623   0.47387   0.47462
  Beta virt. eigenvalues --    0.48204   0.48910   0.49515   0.49879   0.50509
  Beta virt. eigenvalues --    0.51262   0.51691   0.52855   0.52933   0.53367
  Beta virt. eigenvalues --    0.54226   0.55257   0.55301   0.57135   0.57624
  Beta virt. eigenvalues --    0.58290   0.58859   0.61192   0.63465   0.63641
  Beta virt. eigenvalues --    0.64265   0.65495   0.66950   0.67798   0.69316
  Beta virt. eigenvalues --    0.70113   0.71169   0.72043   0.73306   0.74304
  Beta virt. eigenvalues --    0.75133   0.75447   0.76343   0.77075   0.78064
  Beta virt. eigenvalues --    0.79080   0.79454   0.80233   0.80773   0.81276
  Beta virt. eigenvalues --    0.83563   0.84081   0.84223   0.86756   0.87026
  Beta virt. eigenvalues --    0.87680   0.88343   0.89177   0.89412   0.90767
  Beta virt. eigenvalues --    0.91603   0.92347   0.93442   0.94112   0.95419
  Beta virt. eigenvalues --    0.96259   0.96861   0.96974   0.98298   0.98682
  Beta virt. eigenvalues --    0.99310   0.99663   1.00126   1.00507   1.01254
  Beta virt. eigenvalues --    1.01856   1.02593   1.03292   1.03388   1.03849
  Beta virt. eigenvalues --    1.04004   1.04911   1.05072   1.05387   1.05659
  Beta virt. eigenvalues --    1.06029   1.06192   1.06716   1.07007   1.07411
  Beta virt. eigenvalues --    1.07866   1.07936   1.08288   1.08693   1.09498
  Beta virt. eigenvalues --    1.10180   1.10800   1.10975   1.11358   1.11884
  Beta virt. eigenvalues --    1.13335   1.13900   1.14396   1.15727   1.16691
  Beta virt. eigenvalues --    1.16932   1.17153   1.17563   1.18628   1.19062
  Beta virt. eigenvalues --    1.20523   1.21086   1.21850   1.22525   1.23479
  Beta virt. eigenvalues --    1.25253   1.25932   1.26777   1.28383   1.28728
  Beta virt. eigenvalues --    1.29167   1.31241   1.36097   1.37339   1.38790
  Beta virt. eigenvalues --    1.40564   1.43205   1.44929   1.46369   1.47428
  Beta virt. eigenvalues --    1.47565   1.49946   1.52200   1.55338   1.55902
  Beta virt. eigenvalues --    1.57891   1.63632   1.68853   1.70220   1.75510
  Beta virt. eigenvalues --    1.81914   1.88261   1.90081   2.00143   2.06602
  Beta virt. eigenvalues --    7.23673
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.629057   0.000027
     2  C   -0.456459   0.000090
     3  C    0.378678   0.001638
     4  C   -0.388165  -0.001789
     5  N   -0.415138   0.000282
     6  C   -0.104513  -0.003075
     7  N   -0.163496   0.032896
     8  C   -0.634530   0.000029
     9  C   -0.325131   0.000014
    10  C   -0.404775   0.002027
    11  C    0.241154  -0.001986
    12  O   -0.400289   0.005461
    13  O   -0.540073   0.011678
    14  C   -0.620390   0.000019
    15  C   -0.422091   0.000226
    16  C    0.336804   0.001881
    17  C   -0.304137  -0.001389
    18  N   -0.397661   0.000529
    19  C   -0.097928  -0.003589
    20  N   -0.205062   0.039245
    21  C   -0.613461   0.000029
    22  C   -0.428066   0.000310
    23  C    0.330577   0.003122
    24  C   -0.325304  -0.003600
    25  N   -0.400859   0.001637
    26  C   -0.096230  -0.005803
    27  N   -0.171135   0.079940
    28  H    0.226765   0.000013
    29  H    0.233784   0.000002
    30  H    0.178716  -0.000002
    31  H    0.227158   0.000018
    32  H    0.211201   0.000113
    33  H    0.345745   0.000153
    34  H    0.324742   0.000431
    35  H    0.264234   0.000350
    36  H    0.215557   0.000008
    37  H    0.179937   0.000001
    38  H    0.196250  -0.000005
    39  H    0.185048   0.000045
    40  H    0.213467  -0.000017
    41  H    0.192313  -0.000095
    42  H    0.209321   0.000065
    43  H    0.225599  -0.000003
    44  H    0.218222  -0.000001
    45  H    0.198945   0.000007
    46  H    0.219282   0.000126
    47  H    0.216440   0.000027
    48  H    0.273363   0.000216
    49  H    0.331011   0.000440
    50  H    0.290596   0.000559
    51  H    0.206019   0.000016
    52  H    0.204109  -0.000007
    53  H    0.224408   0.000000
    54  H    0.207202   0.000235
    55  H    0.231652   0.000009
    56  H    0.283755   0.000935
    57  H    0.334103   0.001227
    58  H    0.300418   0.000771
    59  O   -0.759583   0.102936
    60  H    0.426400  -0.002586
    61  H    0.433154  -0.002853
    62  C    0.389963  -0.000355
    63  O   -0.317319   0.006531
    64  N   -0.350955   0.000902
    65  C   -0.457420  -0.000122
    66  C    0.437532  -0.000977
    67  O   -0.364844   0.013029
    68  N   -0.350838   0.005788
    69  H    0.327858  -0.000255
    70  H    0.216685  -0.000102
    71  H    0.318198  -0.000068
    72  H    0.320839   0.000019
    73  C   -0.581841  -0.000462
    74  H    0.216599   0.000198
    75  H    0.253115   0.000041
    76  H    0.295059   0.000351
    77  C   -0.719865   0.000518
    78  H    0.254673  -0.000034
    79  H    0.251701  -0.000029
    80  H    0.213334   0.000170
    81  Cu   0.434929   0.711872
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.010208   0.000040
     2  C   -0.018100   0.000222
     3  C    0.378678   0.001638
     4  C   -0.042420  -0.001636
     5  N   -0.090396   0.000712
     6  C    0.159721  -0.002725
     7  N   -0.163496   0.032896
     8  C   -0.042786   0.000034
     9  C    0.073384   0.000041
    10  C   -0.003140   0.001997
    11  C    0.241154  -0.001986
    12  O   -0.400289   0.005461
    13  O   -0.540073   0.011678
    14  C    0.022376   0.000022
    15  C    0.013632   0.000378
    16  C    0.336804   0.001881
    17  C   -0.030774  -0.001173
    18  N   -0.066650   0.000969
    19  C    0.192668  -0.003030
    20  N   -0.205062   0.039245
    21  C    0.021075   0.000038
    22  C    0.010788   0.000554
    23  C    0.330577   0.003122
    24  C   -0.041549  -0.002665
    25  N   -0.066756   0.002865
    26  C    0.204188  -0.005032
    27  N   -0.171135   0.079940
    59  O    0.099971   0.097497
    62  C    0.389963  -0.000355
    63  O   -0.317319   0.006531
    64  N   -0.032757   0.000834
    65  C    0.087123  -0.000478
    66  C    0.437532  -0.000977
    67  O   -0.364844   0.013029
    68  N   -0.029998   0.005807
    73  C    0.182932   0.000127
    77  C   -0.000157   0.000624
    81  Cu   0.434929   0.711872
 Electronic spatial extent (au):  <R**2>=          20237.0248
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             11.5879    Y=             -1.0601    Z=             -3.6793  Tot=             12.2041
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -166.2517   YY=           -152.4655   ZZ=           -173.3483
   XY=             11.5002   XZ=              9.0259   YZ=             -1.2727
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.2299   YY=             11.5564   ZZ=             -9.3265
   XY=             11.5002   XZ=              9.0259   YZ=             -1.2727
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            249.8914  YYY=            202.3564  ZZZ=             27.7266  XYY=             82.4739
  XXY=              5.6346  XXZ=           -108.7351  XZZ=             92.0326  YZZ=           -111.1995
  YYZ=             36.4596  XYZ=             38.8385
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10940.7386 YYYY=          -6406.8474 ZZZZ=          -5066.4939 XXXY=             -1.1198
 XXXZ=           -232.4647 YYYX=            158.0811 YYYZ=              4.6557 ZZZX=            191.0331
 ZZZY=           -228.2152 XXYY=          -2913.3151 XXZZ=          -2612.2727 YYZZ=          -1850.0616
 XXYZ=            186.8700 YYXZ=             67.4838 ZZXY=             62.1859
 N-N= 5.188799895783D+03 E-N=-1.492018106468D+04  KE= 1.871171174430D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00003       0.02946       0.01051       0.00983
     2  C(13)              0.00006       0.06575       0.02346       0.02193
     3  C(13)              0.00114       1.28357       0.45801       0.42815
     4  C(13)             -0.00017      -0.19096      -0.06814      -0.06370
     5  N(14)              0.00195       0.62876       0.22436       0.20973
     6  C(13)              0.00121       1.35643       0.48401       0.45246
     7  N(14)              0.04918      15.89005       5.66997       5.30035
     8  C(13)              0.00003       0.03040       0.01085       0.01014
     9  C(13)             -0.00010      -0.10756      -0.03838      -0.03588
    10  C(13)              0.00134       1.50108       0.53562       0.50070
    11  C(13)             -0.00092      -1.02933      -0.36729      -0.34335
    12  O(17)              0.00113      -0.68592      -0.24475      -0.22880
    13  O(17)              0.00186      -1.12563      -0.40165      -0.37547
    14  C(13)              0.00002       0.02168       0.00774       0.00723
    15  C(13)              0.00012       0.13668       0.04877       0.04559
    16  C(13)              0.00164       1.84220       0.65734       0.61449
    17  C(13)              0.00072       0.80971       0.28893       0.27009
    18  N(14)              0.00226       0.72979       0.26041       0.24343
    19  C(13)              0.00082       0.91664       0.32708       0.30576
    20  N(14)              0.05705      18.43315       6.57741       6.14864
    21  C(13)              0.00003       0.03428       0.01223       0.01143
    22  C(13)              0.00017       0.19519       0.06965       0.06511
    23  C(13)              0.00264       2.96738       1.05884       0.98981
    24  C(13)              0.00002       0.02550       0.00910       0.00850
    25  N(14)              0.00618       1.99565       0.71210       0.66568
    26  C(13)              0.00491       5.52534       1.97158       1.84306
    27  N(14)              0.11946      38.59965      13.77332      12.87546
    28  H(1)               0.00001       0.03747       0.01337       0.01250
    29  H(1)               0.00000       0.00024       0.00009       0.00008
    30  H(1)               0.00000      -0.00531      -0.00189      -0.00177
    31  H(1)               0.00001       0.04850       0.01731       0.01618
    32  H(1)               0.00005       0.20464       0.07302       0.06826
    33  H(1)               0.00010       0.46812       0.16704       0.15615
    34  H(1)               0.00014       0.64580       0.23044       0.21542
    35  H(1)               0.00011       0.49942       0.17821       0.16659
    36  H(1)               0.00000      -0.00001      -0.00001       0.00000
    37  H(1)               0.00000      -0.00012      -0.00004      -0.00004
    38  H(1)               0.00000      -0.00778      -0.00278      -0.00260
    39  H(1)               0.00004       0.17289       0.06169       0.05767
    40  H(1)               0.00000       0.00308       0.00110       0.00103
    41  H(1)              -0.00005      -0.23683      -0.08451      -0.07900
    42  H(1)               0.00001       0.05981       0.02134       0.01995
    43  H(1)               0.00000      -0.00270      -0.00096      -0.00090
    44  H(1)               0.00000       0.00221       0.00079       0.00074
    45  H(1)               0.00000       0.00996       0.00355       0.00332
    46  H(1)               0.00006       0.25590       0.09131       0.08536
    47  H(1)               0.00001       0.05340       0.01905       0.01781
    48  H(1)               0.00015       0.68546       0.24459       0.22865
    49  H(1)               0.00014       0.63595       0.22692       0.21213
    50  H(1)               0.00017       0.75882       0.27077       0.25312
    51  H(1)               0.00000       0.02053       0.00732       0.00685
    52  H(1)               0.00000      -0.01026      -0.00366      -0.00342
    53  H(1)               0.00000       0.00324       0.00116       0.00108
    54  H(1)               0.00012       0.52079       0.18583       0.17372
    55  H(1)               0.00001       0.03756       0.01340       0.01253
    56  H(1)               0.00034       1.52553       0.54435       0.50886
    57  H(1)               0.00038       1.68965       0.60291       0.56361
    58  H(1)               0.00037       1.64752       0.58788       0.54955
    59  O(17)              0.07918     -47.99690     -17.12649     -16.01004
    60  H(1)              -0.00072      -3.19938      -1.14162      -1.06720
    61  H(1)              -0.00049      -2.19000      -0.78145      -0.73051
    62  C(13)             -0.00018      -0.20551      -0.07333      -0.06855
    63  O(17)              0.01059      -6.42059      -2.29103      -2.14168
    64  N(14)             -0.00023      -0.07423      -0.02649      -0.02476
    65  C(13)             -0.00015      -0.17003      -0.06067      -0.05672
    66  C(13)             -0.00014      -0.16006      -0.05711      -0.05339
    67  O(17)              0.02109     -12.78349      -4.56147      -4.26411
    68  N(14)              0.00235       0.76005       0.27120       0.25352
    69  H(1)               0.00010       0.43315       0.15456       0.14448
    70  H(1)              -0.00003      -0.15148      -0.05405      -0.05053
    71  H(1)              -0.00002      -0.10351      -0.03694      -0.03453
    72  H(1)               0.00001       0.05666       0.02022       0.01890
    73  C(13)             -0.00019      -0.21826      -0.07788      -0.07280
    74  H(1)               0.00010       0.43188       0.15411       0.14406
    75  H(1)               0.00001       0.05142       0.01835       0.01715
    76  H(1)               0.00018       0.81967       0.29248       0.27341
    77  C(13)              0.00050       0.56557       0.20181       0.18865
    78  H(1)              -0.00001      -0.02841      -0.01014      -0.00948
    79  H(1)              -0.00001      -0.04131      -0.01474      -0.01378
    80  H(1)               0.00006       0.26219       0.09356       0.08746
    81  Cu(63)             0.00000      -0.00009      -0.00003      -0.00003
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000243     -0.000177     -0.000066
     2   Atom        0.000341     -0.000710      0.000369
     3   Atom       -0.000279     -0.001547      0.001825
     4   Atom        0.004339     -0.004473      0.000134
     5   Atom       -0.000616     -0.001243      0.001860
     6   Atom       -0.002634      0.000949      0.001684
     7   Atom       -0.005973     -0.012794      0.018767
     8   Atom        0.001107     -0.000470     -0.000637
     9   Atom        0.001110     -0.000546     -0.000564
    10   Atom        0.004279     -0.002157     -0.002122
    11   Atom        0.003559     -0.002142     -0.001417
    12   Atom        0.027361     -0.014293     -0.013068
    13   Atom        0.037333     -0.025537     -0.011796
    14   Atom       -0.000153      0.000425     -0.000272
    15   Atom       -0.000685      0.000481      0.000204
    16   Atom       -0.002316      0.000541      0.001775
    17   Atom       -0.001161      0.003013     -0.001853
    18   Atom       -0.002317     -0.001465      0.003782
    19   Atom       -0.004478     -0.003249      0.007727
    20   Atom       -0.046857      0.023159      0.023699
    21   Atom        0.000066      0.000460     -0.000526
    22   Atom        0.000662     -0.000109     -0.000553
    23   Atom        0.001500     -0.001953      0.000453
    24   Atom        0.000230      0.005830     -0.006060
    25   Atom       -0.000106     -0.001039      0.001145
    26   Atom       -0.002468     -0.004032      0.006499
    27   Atom        0.079484     -0.067086     -0.012398
    28   Atom        0.000186     -0.000174     -0.000012
    29   Atom        0.000378     -0.000135     -0.000243
    30   Atom        0.000023     -0.000035      0.000012
    31   Atom        0.000588     -0.000642      0.000054
    32   Atom        0.000023     -0.000496      0.000473
    33   Atom        0.004141     -0.003320     -0.000821
    34   Atom       -0.000645      0.000104      0.000541
    35   Atom       -0.003091      0.002585      0.000507
    36   Atom        0.001765     -0.000672     -0.001094
    37   Atom        0.000970     -0.000496     -0.000474
    38   Atom        0.000720     -0.000252     -0.000467
    39   Atom        0.000699     -0.000333     -0.000366
    40   Atom        0.000952     -0.000478     -0.000474
    41   Atom        0.001224     -0.000752     -0.000471
    42   Atom        0.000940     -0.000435     -0.000506
    43   Atom        0.000122      0.000205     -0.000327
    44   Atom       -0.000104      0.000268     -0.000164
    45   Atom       -0.000238      0.000744     -0.000506
    46   Atom       -0.000423      0.000092      0.000331
    47   Atom       -0.000513      0.000557     -0.000044
    48   Atom       -0.000067      0.003057     -0.002990
    49   Atom       -0.000932     -0.000257      0.001189
    50   Atom       -0.001231     -0.002751      0.003982
    51   Atom        0.000138      0.000575     -0.000713
    52   Atom       -0.000226      0.000689     -0.000463
    53   Atom        0.000067      0.000255     -0.000323
    54   Atom        0.000232     -0.000176     -0.000056
    55   Atom        0.000780     -0.000272     -0.000508
    56   Atom        0.000208      0.003641     -0.003848
    57   Atom        0.000653     -0.001058      0.000405
    58   Atom        0.000039     -0.002149      0.002110
    59   Atom        0.034799      0.102549     -0.137348
    60   Atom       -0.001607     -0.007807      0.009415
    61   Atom        0.012454     -0.008917     -0.003537
    62   Atom        0.001353      0.000669     -0.002022
    63   Atom        0.014403     -0.018209      0.003806
    64   Atom       -0.000845      0.002625     -0.001779
    65   Atom       -0.002206      0.005064     -0.002858
    66   Atom       -0.004164      0.006150     -0.001986
    67   Atom       -0.040291      0.030323      0.009968
    68   Atom        0.004485     -0.001046     -0.003438
    69   Atom       -0.003379      0.005426     -0.002047
    70   Atom       -0.001313      0.002564     -0.001252
    71   Atom       -0.000317      0.001502     -0.001185
    72   Atom       -0.001135      0.002470     -0.001336
    73   Atom       -0.000700      0.000832     -0.000131
    74   Atom       -0.000487      0.000424      0.000063
    75   Atom       -0.001250      0.000129      0.001121
    76   Atom        0.000167      0.000132     -0.000299
    77   Atom        0.002175     -0.000939     -0.001237
    78   Atom        0.000724     -0.000646     -0.000078
    79   Atom        0.002252     -0.001074     -0.001178
    80   Atom        0.000723      0.000018     -0.000741
    81   Atom        1.840812     -1.065352     -0.775461
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000468      0.000551      0.000360
     2   Atom        0.000450      0.001239      0.000495
     3   Atom        0.001439      0.002258      0.001319
     4   Atom        0.000284      0.007125      0.002282
     5   Atom        0.000792      0.003743      0.003991
     6   Atom       -0.000958      0.001890      0.009629
     7   Atom        0.034466      0.042817      0.036387
     8   Atom        0.000464      0.000127      0.000102
     9   Atom        0.000226     -0.000159     -0.000048
    10   Atom       -0.000284      0.000202     -0.000035
    11   Atom       -0.001052     -0.000613     -0.000778
    12   Atom       -0.001212      0.000876      0.000436
    13   Atom        0.001482      0.031392      0.002750
    14   Atom        0.000685     -0.000348     -0.000596
    15   Atom        0.000666     -0.000609     -0.001347
    16   Atom        0.000558     -0.001211     -0.003110
    17   Atom        0.006517     -0.002869     -0.006239
    18   Atom        0.001654     -0.000692     -0.004595
    19   Atom        0.001557      0.005469     -0.005276
    20   Atom        0.002138     -0.011402     -0.068089
    21   Atom       -0.000879     -0.000342      0.000322
    22   Atom       -0.001398     -0.001107      0.000825
    23   Atom       -0.002349     -0.003122      0.002260
    24   Atom       -0.009779     -0.004721      0.001613
    25   Atom       -0.004719     -0.008337      0.003271
    26   Atom       -0.001509     -0.012795     -0.007937
    27   Atom       -0.054265     -0.096735      0.045693
    28   Atom        0.000261      0.000386      0.000208
    29   Atom        0.000570      0.000470      0.000315
    30   Atom        0.000407      0.000439      0.000419
    31   Atom        0.000172      0.000959      0.000198
    32   Atom        0.000207      0.000752      0.000274
    33   Atom       -0.000688      0.004183      0.000268
    34   Atom        0.000491      0.000688      0.001341
    35   Atom       -0.000203     -0.000214      0.005138
    36   Atom        0.000958      0.000140      0.000117
    37   Atom        0.000326      0.000405      0.000126
    38   Atom        0.000468      0.000056      0.000037
    39   Atom        0.000085     -0.000015     -0.000003
    40   Atom        0.000244     -0.000334     -0.000066
    41   Atom       -0.000389      0.000397     -0.000156
    42   Atom       -0.000476     -0.000276      0.000187
    43   Atom        0.000829     -0.000557     -0.000602
    44   Atom        0.000418     -0.000244     -0.000380
    45   Atom        0.000761     -0.000243     -0.000454
    46   Atom        0.000332     -0.000424     -0.000764
    47   Atom        0.000202     -0.000174     -0.000777
    48   Atom        0.004616     -0.001160     -0.001910
    49   Atom       -0.000161      0.000366     -0.001366
    50   Atom       -0.001203      0.004164     -0.002252
    51   Atom       -0.001063     -0.000136      0.000112
    52   Atom       -0.000779     -0.000365      0.000598
    53   Atom       -0.000549     -0.000200      0.000219
    54   Atom       -0.000639     -0.000652      0.000459
    55   Atom       -0.000733     -0.000390      0.000230
    56   Atom       -0.005324     -0.000296     -0.000316
    57   Atom       -0.000132     -0.001875      0.000001
    58   Atom        0.002193     -0.004915     -0.003487
    59   Atom       -0.279685     -0.139306      0.154334
    60   Atom       -0.001165     -0.018902     -0.006566
    61   Atom       -0.012465      0.011096     -0.002413
    62   Atom        0.004869      0.001314      0.001579
    63   Atom        0.009736      0.030672      0.010079
    64   Atom        0.001567     -0.000824      0.002705
    65   Atom        0.001226      0.000025      0.001710
    66   Atom       -0.002279     -0.002004     -0.001412
    67   Atom        0.002039     -0.001899     -0.058411
    68   Atom        0.004701     -0.007509     -0.005439
    69   Atom        0.000311     -0.000106      0.004697
    70   Atom        0.000207      0.000037      0.000815
    71   Atom        0.001598      0.000291      0.000590
    72   Atom       -0.001124     -0.000221     -0.000148
    73   Atom       -0.001162      0.000980     -0.001812
    74   Atom       -0.000657      0.000545     -0.001049
    75   Atom       -0.001109      0.001337     -0.002391
    76   Atom       -0.001504      0.001189     -0.001388
    77   Atom        0.001643      0.001183      0.000743
    78   Atom        0.000862      0.001306      0.000626
    79   Atom        0.001187      0.001057      0.000458
    80   Atom        0.001181      0.000534      0.000393
    81   Atom       -1.782917     -2.091346      0.597015
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0005    -0.065    -0.023    -0.022 -0.2380 -0.5616  0.7924
     1 C(13)  Bbb    -0.0005    -0.064    -0.023    -0.021 -0.6657  0.6884  0.2880
              Bcc     0.0010     0.130     0.046     0.043  0.7073  0.4590  0.5377
 
              Baa    -0.0009    -0.123    -0.044    -0.041  0.3423  0.7170 -0.6073
     2 C(13)  Bbb    -0.0009    -0.115    -0.041    -0.038  0.6514 -0.6469 -0.3965
              Bcc     0.0018     0.238     0.085     0.079  0.6771  0.2598  0.6885
 
              Baa    -0.0025    -0.335    -0.119    -0.112 -0.5859  0.8082  0.0595
     3 C(13)  Bbb    -0.0014    -0.191    -0.068    -0.064 -0.6111 -0.4889  0.6225
              Bcc     0.0039     0.526     0.188     0.175  0.5322  0.3284  0.7803
 
              Baa    -0.0066    -0.885    -0.316    -0.295 -0.4060 -0.6439  0.6485
     4 C(13)  Bbb    -0.0033    -0.437    -0.156    -0.146 -0.4621  0.7569  0.4622
              Bcc     0.0098     1.321     0.471     0.441  0.7884  0.1120  0.6048
 
              Baa    -0.0047    -0.183    -0.065    -0.061 -0.4575 -0.6218  0.6356
     5 N(14)  Bbb    -0.0017    -0.065    -0.023    -0.022  0.7617 -0.6429 -0.0806
              Bcc     0.0064     0.248     0.088     0.083  0.4587  0.4473  0.7678
 
              Baa    -0.0090    -1.202    -0.429    -0.401  0.3028  0.6793 -0.6685
     6 C(13)  Bbb    -0.0020    -0.273    -0.097    -0.091  0.9516 -0.2537  0.1733
              Bcc     0.0110     1.475     0.526     0.492  0.0519  0.6887  0.7232
 
              Baa    -0.0442    -1.705    -0.608    -0.569  0.7260 -0.6803 -0.1006
     7 N(14)  Bbb    -0.0341    -1.314    -0.469    -0.438 -0.4186 -0.5533  0.7202
              Bcc     0.0783     3.019     1.077     1.007  0.5456  0.4808  0.6865
 
              Baa    -0.0007    -0.093    -0.033    -0.031  0.0858 -0.5582  0.8252
     8 C(13)  Bbb    -0.0006    -0.074    -0.026    -0.025 -0.2629  0.7862  0.5592
              Bcc     0.0012     0.167     0.060     0.056  0.9610  0.2650  0.0793
 
              Baa    -0.0006    -0.081    -0.029    -0.027 -0.0232  0.6858  0.7275
     9 C(13)  Bbb    -0.0006    -0.074    -0.026    -0.025 -0.1623  0.7154 -0.6796
              Bcc     0.0012     0.155     0.055     0.052  0.9865  0.1338 -0.0948
 
              Baa    -0.0022    -0.293    -0.104    -0.098  0.0254  0.8958  0.4437
    10 C(13)  Bbb    -0.0021    -0.284    -0.101    -0.095 -0.0480 -0.4422  0.8956
              Bcc     0.0043     0.577     0.206     0.192  0.9985 -0.0441  0.0317
 
              Baa    -0.0029    -0.385    -0.137    -0.128  0.1861  0.8312  0.5239
    11 C(13)  Bbb    -0.0009    -0.124    -0.044    -0.041 -0.0090 -0.5317  0.8469
              Bcc     0.0038     0.509     0.181     0.170  0.9825 -0.1623 -0.0915
 
              Baa    -0.0145     1.048     0.374     0.350  0.0341  0.9489 -0.3137
    12 O(17)  Bbb    -0.0129     0.936     0.334     0.312 -0.0112  0.3143  0.9493
              Bcc     0.0274    -1.984    -0.708    -0.662  0.9994 -0.0288  0.0213
 
              Baa    -0.0283     2.049     0.731     0.684 -0.3474 -0.5589  0.7530
    13 O(17)  Bbb    -0.0244     1.765     0.630     0.589 -0.2695  0.8286  0.4907
              Bcc     0.0527    -3.814    -1.361    -1.272  0.8982  0.0324  0.4385
 
              Baa    -0.0006    -0.086    -0.031    -0.029 -0.4964  0.6457  0.5802
    14 C(13)  Bbb    -0.0006    -0.076    -0.027    -0.025  0.7143 -0.0760  0.6957
              Bcc     0.0012     0.161     0.058     0.054  0.4933  0.7598 -0.4235
 
              Baa    -0.0010    -0.136    -0.048    -0.045  0.2247  0.5954  0.7713
    15 C(13)  Bbb    -0.0010    -0.132    -0.047    -0.044  0.9209 -0.3886  0.0317
              Bcc     0.0020     0.268     0.096     0.090  0.3186  0.7032 -0.6357
 
              Baa    -0.0027    -0.364    -0.130    -0.121  0.8893  0.2270  0.3971
    16 C(13)  Bbb    -0.0019    -0.249    -0.089    -0.083 -0.4185  0.7540  0.5063
              Bcc     0.0046     0.613     0.219     0.205 -0.1845 -0.6164  0.7655
 
              Baa    -0.0069    -0.923    -0.329    -0.308 -0.4873  0.6725  0.5570
    17 C(13)  Bbb    -0.0044    -0.588    -0.210    -0.196  0.7203 -0.0511  0.6918
              Bcc     0.0113     1.510     0.539     0.504  0.4937  0.7383 -0.4595
 
              Baa    -0.0047    -0.180    -0.064    -0.060 -0.4455  0.8014  0.3991
    18 N(14)  Bbb    -0.0020    -0.077    -0.028    -0.026  0.8811  0.3134  0.3541
              Bcc     0.0067     0.258     0.092     0.086 -0.1587 -0.5094  0.8458
 
              Baa    -0.0090    -1.201    -0.429    -0.401  0.7057 -0.5753 -0.4134
    19 C(13)  Bbb    -0.0023    -0.302    -0.108    -0.101  0.6476  0.7605  0.0472
              Bcc     0.0112     1.503     0.536     0.501  0.2873 -0.3011  0.9093
 
              Baa    -0.0528    -2.035    -0.726    -0.679  0.7774  0.4077  0.4790
    20 N(14)  Bbb    -0.0394    -1.520    -0.542    -0.507  0.6252 -0.5843 -0.5174
              Bcc     0.0922     3.555     1.269     1.186 -0.0689 -0.7017  0.7091
 
              Baa    -0.0007    -0.095    -0.034    -0.032  0.6453  0.2917  0.7060
    21 C(13)  Bbb    -0.0006    -0.077    -0.028    -0.026 -0.4572 -0.5929  0.6629
              Bcc     0.0013     0.172     0.061     0.057 -0.6120  0.7506  0.2492
 
              Baa    -0.0012    -0.162    -0.058    -0.054  0.5307  0.0395  0.8467
    22 C(13)  Bbb    -0.0012    -0.157    -0.056    -0.052  0.4461  0.8363 -0.3186
              Bcc     0.0024     0.319     0.114     0.106  0.7207 -0.5468 -0.4262
 
              Baa    -0.0034    -0.455    -0.162    -0.152  0.1977  0.9068 -0.3723
    23 C(13)  Bbb    -0.0022    -0.290    -0.103    -0.097  0.6929  0.1394  0.7074
              Bcc     0.0056     0.745     0.266     0.249  0.6933 -0.3979 -0.6008
 
              Baa    -0.0098    -1.312    -0.468    -0.438  0.6508  0.3375  0.6802
    24 C(13)  Bbb    -0.0043    -0.576    -0.205    -0.192 -0.4513 -0.5484  0.7039
              Bcc     0.0141     1.887     0.674     0.630 -0.6106  0.7651  0.2046
 
              Baa    -0.0081    -0.314    -0.112    -0.105  0.7628  0.2286  0.6049
    25 N(14)  Bbb    -0.0033    -0.127    -0.045    -0.042  0.1010  0.8818 -0.4606
              Bcc     0.0114     0.440     0.157     0.147 -0.6387  0.4125  0.6496
 
              Baa    -0.0150    -2.008    -0.717    -0.670  0.6467  0.5046  0.5721
    26 C(13)  Bbb    -0.0022    -0.292    -0.104    -0.098 -0.5658  0.8203 -0.0839
              Bcc     0.0171     2.300     0.821     0.767 -0.5116 -0.2694  0.8159
 
              Baa    -0.0930    -3.587    -1.280    -1.196 -0.0088  0.8653 -0.5012
    27 N(14)  Bbb    -0.0692    -2.670    -0.953    -0.890  0.5978  0.4063  0.6910
              Bcc     0.1622     6.256     2.232     2.087  0.8016 -0.2935 -0.5209
 
              Baa    -0.0003    -0.169    -0.060    -0.056  0.1430  0.7238 -0.6750
    28 H(1)   Bbb    -0.0003    -0.164    -0.059    -0.055  0.6706 -0.5725 -0.4718
              Bcc     0.0006     0.334     0.119     0.111  0.7280  0.3852  0.5672
 
              Baa    -0.0005    -0.273    -0.097    -0.091 -0.2154  0.7988 -0.5617
    29 H(1)   Bbb    -0.0005    -0.263    -0.094    -0.088 -0.6091  0.3397  0.7167
              Bcc     0.0010     0.536     0.191     0.179  0.7633  0.4965  0.4133
 
              Baa    -0.0004    -0.231    -0.082    -0.077 -0.1937 -0.6110  0.7676
    30 H(1)   Bbb    -0.0004    -0.220    -0.078    -0.073  0.7845 -0.5663 -0.2527
              Bcc     0.0008     0.450     0.161     0.150  0.5891  0.5532  0.5890
 
              Baa    -0.0007    -0.388    -0.139    -0.130  0.3570  0.7023 -0.6158
    31 H(1)   Bbb    -0.0006    -0.332    -0.118    -0.111 -0.5019  0.7003  0.5077
              Bcc     0.0013     0.720     0.257     0.240  0.7878  0.1278  0.6025
 
              Baa    -0.0006    -0.304    -0.108    -0.101 -0.1779  0.9756 -0.1284
    32 H(1)   Bbb    -0.0005    -0.287    -0.102    -0.096  0.7918  0.0644 -0.6073
              Bcc     0.0011     0.591     0.211     0.197  0.5842  0.2097  0.7840
 
              Baa    -0.0038    -2.054    -0.733    -0.685  0.3573  0.7477 -0.5597
    33 H(1)   Bbb    -0.0027    -1.438    -0.513    -0.480 -0.3414  0.6624  0.6669
              Bcc     0.0065     3.492     1.246     1.165  0.8694 -0.0472  0.4919
 
              Baa    -0.0011    -0.570    -0.203    -0.190 -0.3948 -0.6155  0.6822
    34 H(1)   Bbb    -0.0009    -0.473    -0.169    -0.158  0.8655 -0.4984  0.0513
              Bcc     0.0020     1.043     0.372     0.348  0.3084  0.6106  0.7294
 
              Baa    -0.0037    -1.973    -0.704    -0.658  0.0614 -0.6307  0.7736
    35 H(1)   Bbb    -0.0031    -1.653    -0.590    -0.551  0.9977  0.0617 -0.0288
              Bcc     0.0068     3.626     1.294     1.210 -0.0296  0.7736  0.6330
 
              Baa    -0.0011    -0.605    -0.216    -0.202  0.0997 -0.4327  0.8960
    36 H(1)   Bbb    -0.0010    -0.518    -0.185    -0.173 -0.3166  0.8399  0.4409
              Bcc     0.0021     1.124     0.401     0.375  0.9433  0.3276  0.0532
 
              Baa    -0.0006    -0.327    -0.117    -0.109 -0.0637 -0.6412  0.7647
    37 H(1)   Bbb    -0.0005    -0.286    -0.102    -0.095 -0.3196  0.7390  0.5931
              Bcc     0.0011     0.613     0.219     0.204  0.9454  0.2066  0.2520
 
              Baa    -0.0005    -0.254    -0.091    -0.085  0.0933 -0.3502  0.9320
    38 H(1)   Bbb    -0.0004    -0.232    -0.083    -0.077 -0.3650  0.8589  0.3593
              Bcc     0.0009     0.486     0.173     0.162  0.9263  0.3737  0.0477
 
              Baa    -0.0004    -0.195    -0.070    -0.065  0.0095  0.0618  0.9980
    39 H(1)   Bbb    -0.0003    -0.181    -0.065    -0.061 -0.0818  0.9948 -0.0608
              Bcc     0.0007     0.377     0.134     0.126  0.9966  0.0811 -0.0145
 
              Baa    -0.0006    -0.295    -0.105    -0.098  0.1589  0.3064  0.9385
    40 H(1)   Bbb    -0.0005    -0.275    -0.098    -0.092 -0.2172  0.9382 -0.2695
              Bcc     0.0011     0.570     0.203     0.190  0.9631  0.1611 -0.2157
 
              Baa    -0.0008    -0.452    -0.161    -0.151  0.1298  0.9568  0.2603
    41 H(1)   Bbb    -0.0005    -0.290    -0.104    -0.097 -0.2596 -0.2206  0.9402
              Bcc     0.0014     0.743     0.265     0.248  0.9570 -0.1896  0.2197
 
              Baa    -0.0007    -0.357    -0.128    -0.119  0.1048  0.7397 -0.6647
    42 H(1)   Bbb    -0.0005    -0.257    -0.092    -0.086  0.3417  0.6009  0.7226
              Bcc     0.0012     0.614     0.219     0.205  0.9339 -0.3029 -0.1898
 
              Baa    -0.0007    -0.385    -0.137    -0.128  0.1588  0.4339  0.8869
    43 H(1)   Bbb    -0.0007    -0.355    -0.127    -0.118  0.7685 -0.6183  0.1648
              Bcc     0.0014     0.739     0.264     0.247  0.6198  0.6554 -0.4316
 
              Baa    -0.0004    -0.206    -0.073    -0.069  0.0543  0.4758  0.8779
    44 H(1)   Bbb    -0.0004    -0.200    -0.071    -0.067  0.8706 -0.4531  0.1917
              Bcc     0.0008     0.406     0.145     0.135  0.4889  0.7539 -0.4388
 
              Baa    -0.0007    -0.350    -0.125    -0.117 -0.5371  0.5102  0.6717
    45 H(1)   Bbb    -0.0006    -0.346    -0.124    -0.116  0.7070 -0.1620  0.6884
              Bcc     0.0013     0.697     0.249     0.232  0.4600  0.8447 -0.2737
 
              Baa    -0.0006    -0.328    -0.117    -0.109  0.8747  0.1011  0.4739
    46 H(1)   Bbb    -0.0006    -0.295    -0.105    -0.098 -0.3635  0.7838  0.5035
              Bcc     0.0012     0.622     0.222     0.208 -0.3205 -0.6127  0.7224
 
              Baa    -0.0006    -0.318    -0.114    -0.106  0.5678  0.3892  0.7254
    47 H(1)   Bbb    -0.0005    -0.286    -0.102    -0.095  0.8077 -0.4333 -0.3997
              Bcc     0.0011     0.604     0.216     0.202  0.1587  0.8129 -0.5604
 
              Baa    -0.0036    -1.927    -0.688    -0.643 -0.3674  0.4821  0.7954
    48 H(1)   Bbb    -0.0033    -1.740    -0.621    -0.580  0.7384 -0.3689  0.5646
              Bcc     0.0069     3.667     1.308     1.223  0.5656  0.7947 -0.2204
 
              Baa    -0.0011    -0.588    -0.210    -0.196 -0.3901  0.7620  0.5168
    49 H(1)   Bbb    -0.0010    -0.514    -0.183    -0.171  0.9114  0.3996  0.0988
              Bcc     0.0021     1.101     0.393     0.367  0.1312 -0.5095  0.8504
 
              Baa    -0.0035    -1.893    -0.676    -0.631  0.8049 -0.2732 -0.5268
    50 H(1)   Bbb    -0.0034    -1.820    -0.649    -0.607  0.3652  0.9278  0.0769
              Bcc     0.0070     3.713     1.325     1.239  0.4677 -0.2543  0.8465
 
              Baa    -0.0008    -0.407    -0.145    -0.136  0.5921  0.4126  0.6922
    51 H(1)   Bbb    -0.0007    -0.370    -0.132    -0.123 -0.5015 -0.4837  0.7173
              Bcc     0.0015     0.777     0.277     0.259 -0.6308  0.7719  0.0795
 
              Baa    -0.0007    -0.391    -0.139    -0.130  0.4148 -0.1502  0.8974
    52 H(1)   Bbb    -0.0007    -0.356    -0.127    -0.119  0.7804  0.5659 -0.2660
              Bcc     0.0014     0.746     0.266     0.249 -0.4679  0.8107  0.3520
 
              Baa    -0.0004    -0.219    -0.078    -0.073  0.6073  0.2539  0.7528
    53 H(1)   Bbb    -0.0004    -0.207    -0.074    -0.069  0.4901  0.6260 -0.6066
              Bcc     0.0008     0.425     0.152     0.142 -0.6252  0.7373  0.2557
 
              Baa    -0.0006    -0.344    -0.123    -0.115  0.6438  0.7549  0.1253
    54 H(1)   Bbb    -0.0006    -0.298    -0.106    -0.100  0.3416 -0.4301  0.8357
              Bcc     0.0012     0.642     0.229     0.214  0.6847 -0.4952 -0.5348
 
              Baa    -0.0007    -0.354    -0.126    -0.118  0.2756  0.8146 -0.5103
    55 H(1)   Bbb    -0.0006    -0.324    -0.116    -0.108  0.4279  0.3714  0.8240
              Bcc     0.0013     0.678     0.242     0.226  0.8608 -0.4455 -0.2462
 
              Baa    -0.0042    -2.238    -0.798    -0.746  0.5060  0.3751  0.7767
    56 H(1)   Bbb    -0.0033    -1.774    -0.633    -0.592  0.6306  0.4534 -0.6299
              Bcc     0.0075     4.011     1.431     1.338 -0.5885  0.8085 -0.0071
 
              Baa    -0.0014    -0.734    -0.262    -0.245  0.6623  0.2740  0.6973
    57 H(1)   Bbb    -0.0010    -0.552    -0.197    -0.184 -0.1676  0.9613 -0.2186
              Bcc     0.0024     1.286     0.459     0.429  0.7302 -0.0279 -0.6826
 
              Baa    -0.0044    -2.322    -0.829    -0.775  0.4319  0.6146  0.6601
    58 H(1)   Bbb    -0.0034    -1.831    -0.653    -0.611  0.6991 -0.6906  0.1855
              Bcc     0.0078     4.153     1.482     1.385 -0.5699 -0.3813  0.7279
 
              Baa    -0.2153    15.581     5.560     5.197  0.6415  0.2057  0.7390
    59 O(17)  Bbb    -0.2117    15.316     5.465     5.109  0.4474  0.6823 -0.5782
              Bcc     0.4270   -30.897   -11.025   -10.306 -0.6231  0.7016  0.3457
 
              Baa    -0.0182    -9.704    -3.463    -3.237  0.6878  0.4417  0.5761
    60 H(1)   Bbb    -0.0061    -3.236    -1.155    -1.079 -0.4367  0.8857 -0.1576
              Bcc     0.0243    12.939     4.617     4.316 -0.5798 -0.1432  0.8021
 
              Baa    -0.0154    -8.206    -2.928    -2.737  0.4841  0.8273 -0.2850
    61 H(1)   Bbb    -0.0075    -3.997    -1.426    -1.333 -0.2187  0.4298  0.8760
              Bcc     0.0229    12.203     4.354     4.071  0.8472 -0.3617  0.3890
 
              Baa    -0.0039    -0.525    -0.187    -0.175 -0.6447  0.7445 -0.1735
    62 C(13)  Bbb    -0.0025    -0.332    -0.118    -0.111 -0.2912 -0.0293  0.9562
              Bcc     0.0064     0.857     0.306     0.286  0.7068  0.6670  0.2357
 
              Baa    -0.0231     1.674     0.597     0.558 -0.4029 -0.6064  0.6855
    63 O(17)  Bbb    -0.0203     1.465     0.523     0.489 -0.5346  0.7639  0.3615
              Bcc     0.0434    -3.139    -1.120    -1.047  0.7429  0.2208  0.6319
 
              Baa    -0.0038    -0.146    -0.052    -0.049  0.4515 -0.4384  0.7771
    64 N(14)  Bbb    -0.0004    -0.014    -0.005    -0.005  0.8649  0.0009 -0.5019
              Bcc     0.0041     0.160     0.057     0.053  0.2193  0.8988  0.3796
 
              Baa    -0.0033    -0.438    -0.156    -0.146  0.2423 -0.2292  0.9428
    65 C(13)  Bbb    -0.0023    -0.313    -0.112    -0.105  0.9581 -0.0964 -0.2696
              Bcc     0.0056     0.752     0.268     0.251  0.1527  0.9686  0.1962
 
              Baa    -0.0059    -0.798    -0.285    -0.266  0.8381  0.2163  0.5008
    66 C(13)  Bbb    -0.0008    -0.107    -0.038    -0.036 -0.5140  0.0057  0.8578
              Bcc     0.0067     0.905     0.323     0.302 -0.1827  0.9763 -0.1160
 
              Baa    -0.0404     2.921     1.042     0.974  0.9932  0.0560  0.1024
    67 O(17)  Bbb    -0.0391     2.831     1.010     0.944 -0.1144  0.6414  0.7586
              Bcc     0.0795    -5.753    -2.053    -1.919  0.0232  0.7652 -0.6434
 
              Baa    -0.0089    -0.344    -0.123    -0.115  0.3442  0.3861  0.8558
    68 N(14)  Bbb    -0.0036    -0.139    -0.050    -0.046 -0.5837  0.8020 -0.1270
              Bcc     0.0125     0.483     0.172     0.161  0.7354  0.4559 -0.5014
 
              Baa    -0.0044    -2.330    -0.831    -0.777  0.2286 -0.4269  0.8749
    69 H(1)   Bbb    -0.0033    -1.777    -0.634    -0.593  0.9733  0.0807 -0.2149
              Bcc     0.0077     4.106     1.465     1.370  0.0211  0.9007  0.4339
 
              Baa    -0.0014    -0.757    -0.270    -0.252  0.0508 -0.2027  0.9779
    70 H(1)   Bbb    -0.0013    -0.706    -0.252    -0.236  0.9974 -0.0404 -0.0602
              Bcc     0.0027     1.463     0.522     0.488  0.0517  0.9784  0.2002
 
              Baa    -0.0013    -0.707    -0.252    -0.236  0.3445 -0.3743  0.8609
    71 H(1)   Bbb    -0.0012    -0.652    -0.233    -0.217  0.7987 -0.3651 -0.4783
              Bcc     0.0025     1.359     0.485     0.453  0.4934  0.8524  0.1732
 
              Baa    -0.0017    -0.884    -0.315    -0.295  0.7504  0.2266  0.6209
    72 H(1)   Bbb    -0.0011    -0.606    -0.216    -0.202 -0.6015 -0.1553  0.7837
              Bcc     0.0028     1.491     0.532     0.497 -0.2740  0.9615 -0.0197
 
              Baa    -0.0015    -0.207    -0.074    -0.069 -0.2789  0.4923  0.8245
    73 C(13)  Bbb    -0.0013    -0.178    -0.063    -0.059  0.8770  0.4804  0.0098
              Bcc     0.0029     0.385     0.137     0.129 -0.3913  0.7258 -0.5658
 
              Baa    -0.0008    -0.443    -0.158    -0.148  0.8015  0.5701  0.1805
    74 H(1)   Bbb    -0.0008    -0.436    -0.156    -0.146 -0.4690  0.4121  0.7812
              Bcc     0.0016     0.880     0.314     0.293 -0.3710  0.7108 -0.5976
 
              Baa    -0.0019    -0.996    -0.355    -0.332  0.9027  0.4256 -0.0634
    75 H(1)   Bbb    -0.0018    -0.967    -0.345    -0.322 -0.2733  0.6808  0.6795
              Bcc     0.0037     1.963     0.700     0.655  0.3324 -0.5961  0.7309
 
              Baa    -0.0015    -0.802    -0.286    -0.268  0.1985  0.7339  0.6497
    76 H(1)   Bbb    -0.0012    -0.663    -0.236    -0.221  0.7777  0.2855 -0.5601
              Bcc     0.0027     1.465     0.523     0.489 -0.5965  0.6164 -0.5140
 
              Baa    -0.0019    -0.249    -0.089    -0.083 -0.0918  0.7204 -0.6875
    77 C(13)  Bbb    -0.0014    -0.194    -0.069    -0.065 -0.4778  0.5738  0.6651
              Bcc     0.0033     0.443     0.158     0.148  0.8736  0.3896  0.2915
 
              Baa    -0.0011    -0.567    -0.202    -0.189 -0.5006  0.8575  0.1187
    78 H(1)   Bbb    -0.0010    -0.555    -0.198    -0.185 -0.4317 -0.3661  0.8244
              Bcc     0.0021     1.122     0.400     0.374  0.7504  0.3615  0.5534
 
              Baa    -0.0016    -0.847    -0.302    -0.282  0.0022 -0.6690  0.7433
    79 H(1)   Bbb    -0.0014    -0.728    -0.260    -0.243 -0.4024  0.6799  0.6131
              Bcc     0.0030     1.574     0.562     0.525  0.9154  0.3004  0.2678
 
              Baa    -0.0009    -0.489    -0.174    -0.163 -0.2476 -0.0928  0.9644
    80 H(1)   Bbb    -0.0009    -0.460    -0.164    -0.153 -0.5805  0.8111 -0.0710
              Bcc     0.0018     0.949     0.339     0.316  0.7757  0.5775  0.2547
 
              Baa    -2.1868  -309.609  -110.476  -103.275  0.5626  0.5816  0.5876
    81 Cu(63) Bbb    -1.5305  -216.692   -77.321   -72.281 -0.0389  0.7286 -0.6838
              Bcc     3.7173   526.301   187.797   175.555  0.8258 -0.3619 -0.4325
 

 ---------------------------------------------------------------------------------

   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34142 LenP2D=  124153.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000041065    0.000129183   -0.000012157
      3        6           0.000184956    0.000095160   -0.000084342
      4        6           0.000557412   -0.000397563   -0.000442377
      5        7          -0.000713708    0.000154381    0.000584397
      6        6           0.001071224   -0.000930604   -0.001485370
      7        7          -0.000471264   -0.001244318    0.000499503
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000037286    0.000213419   -0.000016881
     10        6          -0.000025599   -0.000035849    0.000159883
     11        6          -0.000734544    0.000398454   -0.000412919
     12        8           0.000992663   -0.000551609    0.000276445
     13        8           0.002522162    0.000070393   -0.001833640
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000011815   -0.000002693    0.000060539
     16        6           0.000318384   -0.000222777    0.000121865
     17        6          -0.000412961   -0.000781126    0.001069221
     18        7          -0.000203750    0.000440580   -0.000274258
     19        6           0.000529734   -0.001271271    0.000860521
     20        7           0.000072830   -0.002164766    0.000842463
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000016658    0.000044912   -0.000206100
     23        6          -0.000717269   -0.000501499   -0.000518340
     24        6          -0.001121715    0.001211991   -0.001902000
     25        7          -0.000993192   -0.000213301   -0.001279425
     26        6          -0.001669395   -0.002824775    0.000489551
     27        7          -0.010185061    0.000795073   -0.005314521
     28        1          -0.000029255    0.000024317    0.000014230
     29        1           0.000023446    0.000013642   -0.000023422
     30        1           0.000001309   -0.000020851   -0.000022823
     31        1          -0.000032954   -0.000035606    0.000001855
     32        1          -0.000009520   -0.000009101    0.000024500
     33        1           0.000239664    0.000242942    0.000363255
     34        1          -0.000018406    0.000014455   -0.000007141
     35        1          -0.000107200    0.000013618   -0.000030087
     36        1          -0.000021376    0.000069853    0.000034595
     37        1           0.000011768    0.000031488   -0.000039670
     38        1           0.000031005   -0.000068816   -0.000005699
     39        1           0.000071000   -0.000101895   -0.000018718
     40        1          -0.000051123    0.000005847    0.000005504
     41        1           0.000020538    0.000016657   -0.000065420
     42        1           0.000160520   -0.000031533    0.000010717
     43        1          -0.000004086   -0.000023798    0.000002243
     44        1          -0.000018215    0.000007502   -0.000004171
     45        1           0.000016002   -0.000010231    0.000009668
     46        1          -0.000020308   -0.000005976   -0.000027882
     47        1          -0.000021819    0.000030062    0.000003853
     48        1           0.000126960   -0.000063605    0.000106847
     49        1           0.000053019    0.000028144   -0.000006919
     50        1          -0.000118525   -0.000135504    0.000135676
     51        1           0.000020059    0.000007727   -0.000007801
     52        1          -0.000002001   -0.000000589    0.000017413
     53        1          -0.000013672   -0.000030120    0.000000398
     54        1          -0.000086626   -0.000061189    0.000007550
     55        1          -0.000021775   -0.000028854   -0.000023281
     56        1          -0.000158501   -0.000199710    0.000128385
     57        1          -0.000109967   -0.000297608   -0.000046961
     58        1          -0.000332888    0.000095104   -0.000111685
     59        8           0.010975521    0.006085721    0.003789621
     60        1           0.000740922    0.003704345   -0.001374067
     61        1          -0.003357624    0.000334811    0.005259095
     62        6          -0.001185955    0.002336646   -0.000116641
     63        8           0.001360341   -0.001626907   -0.001093202
     64        7          -0.000410678   -0.001029065    0.000210484
     65        6           0.000196574    0.000294988    0.000170100
     66        6           0.001610368    0.001696018   -0.000709506
     67        8          -0.000161600    0.000154120    0.000539242
     68        7          -0.001240657   -0.000426054    0.000282562
     69        1           0.000466901   -0.000054801   -0.000170658
     70        1          -0.000068424   -0.000109208    0.000006515
     71        1          -0.000141803   -0.000008710    0.000005503
     72        1           0.000133549   -0.000152429    0.000111351
     73        6           0.000085584   -0.000055093   -0.000079513
     74        1          -0.000041866   -0.000005741    0.000012878
     75        1          -0.000009763    0.000063181   -0.000060947
     76        1           0.000053342   -0.000053033    0.000231070
     77        6           0.000284128   -0.000128136    0.000001184
     78        1           0.000006436   -0.000028573    0.000007426
     79        1           0.000041243    0.000022408    0.000035937
     80        1           0.000110114   -0.000049897    0.000026708
     81       29           0.001921223   -0.002886450    0.001276849
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010975521 RMS     0.001358053

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.017089564 RMS     0.001235198
 Search for a local minimum.
 Step number   1 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00256
     Eigenvalues ---    0.00341   0.00397   0.00487   0.00527   0.00529
     Eigenvalues ---    0.00687   0.00692   0.00725   0.00767   0.00851
     Eigenvalues ---    0.01017   0.01105   0.01232   0.01293   0.01304
     Eigenvalues ---    0.01345   0.01366   0.01372   0.01395   0.01439
     Eigenvalues ---    0.01462   0.01569   0.01626   0.01685   0.01817
     Eigenvalues ---    0.01829   0.01835   0.01904   0.01925   0.01944
     Eigenvalues ---    0.02075   0.02108   0.02122   0.02244   0.02271
     Eigenvalues ---    0.02274   0.02276   0.02359   0.02459   0.02737
     Eigenvalues ---    0.03025   0.03155   0.03391   0.03538   0.03759
     Eigenvalues ---    0.03911   0.04051   0.04115   0.04368   0.04743
     Eigenvalues ---    0.05106   0.05256   0.05346   0.05364   0.05381
     Eigenvalues ---    0.05394   0.05398   0.05428   0.05447   0.05471
     Eigenvalues ---    0.05508   0.05511   0.05514   0.05534   0.06355
     Eigenvalues ---    0.06408   0.06778   0.06897   0.06976   0.07244
     Eigenvalues ---    0.07417   0.07473   0.07474   0.07642   0.08281
     Eigenvalues ---    0.08756   0.08928   0.09118   0.09280   0.09317
     Eigenvalues ---    0.09471   0.09590   0.09720   0.10010   0.10372
     Eigenvalues ---    0.10490   0.11777   0.11874   0.12329   0.12795
     Eigenvalues ---    0.12922   0.12946   0.13000   0.13369   0.14107
     Eigenvalues ---    0.15481   0.15776   0.15977   0.15983   0.15990
     Eigenvalues ---    0.15993   0.15995   0.15997   0.15998   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16050   0.17147   0.17472   0.20154   0.20997
     Eigenvalues ---    0.21575   0.21599   0.21823   0.22058   0.22150
     Eigenvalues ---    0.22397   0.22725   0.22766   0.22807   0.23415
     Eigenvalues ---    0.23434   0.23501   0.24369   0.24624   0.24795
     Eigenvalues ---    0.24826   0.24957   0.24988   0.24997   0.27138
     Eigenvalues ---    0.27674   0.27951   0.27972   0.28101   0.28194
     Eigenvalues ---    0.29429   0.30556   0.31414   0.31517   0.31682
     Eigenvalues ---    0.32612   0.33593   0.33625   0.33640   0.33681
     Eigenvalues ---    0.33692   0.33746   0.33758   0.33759   0.33803
     Eigenvalues ---    0.33856   0.33947   0.33971   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34086   0.34093
     Eigenvalues ---    0.34100   0.34123   0.34164   0.34173   0.34173
     Eigenvalues ---    0.34213   0.34225   0.34258   0.34259   0.34283
     Eigenvalues ---    0.34600   0.34920   0.35035   0.35907   0.36281
     Eigenvalues ---    0.36304   0.36313   0.36316   0.36365   0.39033
     Eigenvalues ---    0.39453   0.39729   0.42315   0.42482   0.42641
     Eigenvalues ---    0.45060   0.45160   0.45228   0.45491   0.45593
     Eigenvalues ---    0.45602   0.45606   0.45699   0.48678   0.48732
     Eigenvalues ---    0.48786   0.49012   0.49198   0.54752   0.54963
     Eigenvalues ---    0.55112   0.55517   0.55796   0.71173   0.71263
     Eigenvalues ---    0.744761000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-6.22986843D-03 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.06858096 RMS(Int)=  0.00129119
 Iteration  2 RMS(Cart)=  0.00268629 RMS(Int)=  0.00010976
 New curvilinear step failed, DQL= 3.18D-05 SP=-2.15D-02.
 ITry= 1 IFail=1 DXMaxC= 4.82D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06182689 RMS(Int)=  0.00104851
 Iteration  2 RMS(Cart)=  0.00217220 RMS(Int)=  0.00008884
 New curvilinear step failed, DQL= 2.10D-05 SP=-2.80D-02.
 ITry= 2 IFail=1 DXMaxC= 4.36D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05503930 RMS(Int)=  0.00083030
 Iteration  2 RMS(Cart)=  0.00171413 RMS(Int)=  0.00007014
 New curvilinear step failed, DQL= 1.32D-05 SP=-3.36D-02.
 ITry= 3 IFail=1 DXMaxC= 3.88D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04822199 RMS(Int)=  0.00063691
 Iteration  2 RMS(Cart)=  0.00131129 RMS(Int)=  0.00005366
 New curvilinear step failed, DQL= 7.81D-06 SP=-3.85D-02.
 ITry= 4 IFail=1 DXMaxC= 3.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04137882 RMS(Int)=  0.00046869
 Iteration  2 RMS(Cart)=  0.00096302 RMS(Int)=  0.00003940
 New curvilinear step failed, DQL= 4.26D-06 SP=-4.23D-02.
 ITry= 5 IFail=1 DXMaxC= 2.93D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03451374 RMS(Int)=  0.00032589
 Iteration  2 RMS(Cart)=  0.00066881 RMS(Int)=  0.00002734
 New curvilinear step failed, DQL= 2.07D-06 SP=-4.59D-02.
 ITry= 6 IFail=1 DXMaxC= 2.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02763073 RMS(Int)=  0.00020877
 Iteration  2 RMS(Cart)=  0.00042826 RMS(Int)=  0.00001748
 New curvilinear step failed, DQL= 8.59D-07 SP=-4.72D-02.
 ITry= 7 IFail=1 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02073379 RMS(Int)=  0.00011751
 Iteration  2 RMS(Cart)=  0.00024113 RMS(Int)=  0.00000983
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000983
 ITry= 8 IFail=0 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69435   0.00031   0.00000   0.00000   0.00000  -7.69435
    Y1        4.79988  -0.00015   0.00000   0.00000   0.00000   4.79988
    Z1        6.72644  -0.00010   0.00000   0.00000   0.00000   6.72644
    X8       -9.88380   0.00023   0.00000   0.00000   0.00000  -9.88380
    Y8        1.69836   0.00047   0.00000   0.00000   0.00000   1.69836
    Z8        0.27726   0.00001   0.00000   0.00000   0.00000   0.27726
   X14       -4.28474   0.00008   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833  -0.00029   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63736   0.00006   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522  -0.00058   0.00000   0.00000   0.00000   8.85522
   Y21        7.56514  -0.00006   0.00000   0.00000   0.00000   7.56514
   Z21        2.81229   0.00000   0.00000   0.00000   0.00000   2.81229
    R1        2.93038   0.00030   0.00000   0.00068   0.00018   2.93056
    R2        2.07161   0.00003   0.00000   0.00009   0.00004   2.07165
    R3        2.07040   0.00002   0.00000   0.00005   0.00001   2.07041
    R4        2.07664  -0.00002   0.00000  -0.00007  -0.00001   2.07662
    R5        2.84167   0.00032   0.00000   0.00054   0.00015   2.84181
    R6        2.06972   0.00005   0.00000   0.00013   0.00004   2.06976
    R7        2.07968   0.00002   0.00000   0.00007   0.00002   2.07970
    R8        2.62093   0.00026   0.00000   0.00054   0.00014   2.62107
    R9        2.65393  -0.00014   0.00000  -0.00025  -0.00007   2.65386
   R10        2.65851  -0.00054   0.00000  -0.00144  -0.00044   2.65806
   R11        2.04226  -0.00045   0.00000  -0.00124  -0.00037   2.04189
   R12        2.59519   0.00086   0.00000   0.00154   0.00046   2.59565
   R13        1.91172   0.00001   0.00000   0.00001   0.00000   1.91173
   R14        2.53419  -0.00095   0.00000  -0.00178  -0.00054   2.53365
   R15        2.03609  -0.00008   0.00000  -0.00023  -0.00007   2.03602
   R16        4.14966  -0.00141   0.00000  -0.01592  -0.00480   4.14487
   R17        2.91869  -0.00041   0.00000  -0.00018  -0.00004   2.91865
   R18        2.07378  -0.00002   0.00000  -0.00006   0.00000   2.07378
   R19        2.07761  -0.00005   0.00000  -0.00014  -0.00005   2.07756
   R20        2.07573  -0.00007   0.00000  -0.00021  -0.00008   2.07565
   R21        2.92630  -0.00023   0.00000  -0.00065  -0.00018   2.92611
   R22        2.07738  -0.00007   0.00000  -0.00020  -0.00006   2.07732
   R23        2.07292  -0.00001   0.00000  -0.00003  -0.00001   2.07291
   R24        2.88488   0.00001   0.00000  -0.00124  -0.00036   2.88453
   R25        2.07123  -0.00007   0.00000  -0.00020  -0.00006   2.07117
   R26        2.07741  -0.00006   0.00000  -0.00018  -0.00005   2.07736
   R27        2.41156   0.00006   0.00000  -0.00056  -0.00017   2.41140
   R28        2.52444   0.00045   0.00000   0.00030   0.00010   2.52454
   R29        4.04710  -0.00066   0.00000  -0.02500  -0.00750   4.03959
   R30        2.59210  -0.00273   0.00000  -0.01631  -0.00487   2.58723
   R31        2.91601   0.00011   0.00000   0.00091   0.00026   2.91627
   R32        2.07173   0.00002   0.00000   0.00006   0.00002   2.07175
   R33        2.07039   0.00002   0.00000   0.00005   0.00002   2.07040
   R34        2.07362   0.00001   0.00000   0.00003   0.00001   2.07363
   R35        2.84638   0.00027   0.00000   0.00151   0.00045   2.84683
   R36        2.07943   0.00003   0.00000   0.00010   0.00003   2.07945
   R37        2.08022   0.00001   0.00000   0.00003   0.00001   2.08023
   R38        2.62017   0.00021   0.00000   0.00070   0.00021   2.62038
   R39        2.65645   0.00034   0.00000   0.00100   0.00030   2.65674
   R40        2.65627  -0.00079   0.00000  -0.00149  -0.00045   2.65582
   R41        2.03514  -0.00002   0.00000  -0.00006  -0.00002   2.03512
   R42        2.59511   0.00050   0.00000   0.00108   0.00032   2.59543
   R43        1.91279   0.00003   0.00000   0.00007   0.00002   1.91281
   R44        2.53224  -0.00086   0.00000  -0.00163  -0.00049   2.53175
   R45        2.03595  -0.00004   0.00000  -0.00010  -0.00003   2.03592
   R46        4.06567  -0.00477   0.00000  -0.04422  -0.01327   4.05241
   R47        2.91820  -0.00015   0.00000  -0.00089  -0.00026   2.91794
   R48        2.07258   0.00001   0.00000   0.00002   0.00001   2.07259
   R49        2.07234   0.00001   0.00000   0.00002   0.00000   2.07235
   R50        2.07053  -0.00003   0.00000  -0.00009  -0.00003   2.07050
   R51        2.84443   0.00024   0.00000   0.00008   0.00003   2.84446
   R52        2.07854  -0.00001   0.00000  -0.00002   0.00000   2.07853
   R53        2.07871   0.00000   0.00000  -0.00001   0.00000   2.07871
   R54        2.62227  -0.00029   0.00000  -0.00032  -0.00009   2.62218
   R55        2.65344   0.00105   0.00000   0.00239   0.00072   2.65415
   R56        2.64856  -0.00085   0.00000  -0.00223  -0.00066   2.64790
   R57        2.03590  -0.00018   0.00000  -0.00049  -0.00015   2.03575
   R58        2.60141  -0.00144   0.00000  -0.00320  -0.00096   2.60045
   R59        1.91293  -0.00002   0.00000  -0.00005  -0.00001   1.91291
   R60        2.52695  -0.00138   0.00000  -0.00263  -0.00079   2.52616
   R61        2.03644  -0.00003   0.00000  -0.00009  -0.00003   2.03642
   R62        4.04423  -0.01709   0.00000  -0.15945  -0.04783   3.99640
   R63        1.86112   0.00143   0.00000   0.00312   0.00093   1.86205
   R64        2.07522   0.00242   0.00000   0.00742   0.00224   2.07746
   R65        3.83670  -0.01570   0.00000  -0.11732  -0.03519   3.80151
   R66        2.39620  -0.00140   0.00000  -0.00189  -0.00057   2.39564
   R67        2.58344   0.00074   0.00000   0.00132   0.00040   2.58383
   R68        2.86867   0.00042   0.00000   0.00134   0.00040   2.86908
   R69        4.49772   0.00116   0.00000   0.01670   0.00501   4.50274
   R70        2.76852  -0.00072   0.00000  -0.00188  -0.00056   2.76796
   R71        1.91409  -0.00008   0.00000  -0.00017  -0.00005   1.91404
   R72        2.90212   0.00004   0.00000   0.00007   0.00002   2.90214
   R73        2.07419  -0.00016   0.00000  -0.00046  -0.00014   2.07405
   R74        2.06953   0.00012   0.00000   0.00034   0.00010   2.06963
   R75        2.41246  -0.00089   0.00000  -0.00117  -0.00035   2.41211
   R76        2.55033   0.00129   0.00000   0.00232   0.00069   2.55102
   R77        4.34064  -0.00082   0.00000  -0.00925  -0.00278   4.33787
   R78        1.91791   0.00002   0.00000   0.00004   0.00001   1.91792
   R79        2.78918   0.00002   0.00000   0.00006   0.00002   2.78920
   R80        2.06897   0.00002   0.00000   0.00005   0.00002   2.06899
   R81        2.06329   0.00001   0.00000   0.00003   0.00001   2.06330
   R82        2.07184  -0.00014   0.00000  -0.00039  -0.00012   2.07173
   R83        2.07204  -0.00001   0.00000  -0.00003  -0.00001   2.07203
   R84        2.06855   0.00005   0.00000   0.00015   0.00005   2.06860
   R85        2.06896   0.00010   0.00000   0.00029   0.00009   2.06904
    A1        1.92382   0.00005   0.00000   0.00040   0.00012   1.92394
    A2        1.93541  -0.00001   0.00000  -0.00012  -0.00002   1.93539
    A3        1.95306  -0.00002   0.00000  -0.00022  -0.00006   1.95300
    A4        1.88814   0.00000   0.00000   0.00013   0.00003   1.88817
    A5        1.87349   0.00000   0.00000   0.00004   0.00000   1.87349
    A6        1.88755   0.00000   0.00000  -0.00022  -0.00007   1.88749
    A7        1.98682   0.00034   0.00000   0.00057   0.00014   1.98696
    A8        1.90946  -0.00012   0.00000  -0.00019  -0.00005   1.90940
    A9        1.90652  -0.00008   0.00000  -0.00013  -0.00002   1.90649
   A10        1.88009  -0.00010   0.00000  -0.00009  -0.00002   1.88008
   A11        1.91971  -0.00010   0.00000   0.00000   0.00001   1.91971
   A12        1.85663   0.00004   0.00000  -0.00021  -0.00007   1.85656
   A13        2.30423   0.00007   0.00000   0.00045   0.00012   2.30436
   A14        2.14705   0.00004   0.00000  -0.00065  -0.00019   2.14686
   A15        1.83190  -0.00011   0.00000   0.00020   0.00007   1.83197
   A16        1.91607  -0.00002   0.00000  -0.00068  -0.00021   1.91587
   A17        2.24269  -0.00008   0.00000  -0.00023  -0.00007   2.24262
   A18        2.12433   0.00010   0.00000   0.00087   0.00026   2.12459
   A19        1.89593  -0.00017   0.00000  -0.00040  -0.00012   1.89581
   A20        2.19109   0.00008   0.00000   0.00013   0.00004   2.19113
   A21        2.19608   0.00010   0.00000   0.00025   0.00008   2.19616
   A22        1.92286  -0.00015   0.00000  -0.00069  -0.00021   1.92265
   A23        2.16198   0.00006   0.00000   0.00026   0.00008   2.16206
   A24        2.19833   0.00009   0.00000   0.00045   0.00014   2.19847
   A25        1.85801   0.00045   0.00000   0.00158   0.00048   1.85849
   A26        2.21869   0.00076   0.00000   0.00395   0.00116   2.21985
   A27        2.20597  -0.00120   0.00000  -0.00542  -0.00161   2.20436
   A28        1.93544   0.00011   0.00000   0.00070   0.00020   1.93563
   A29        1.93457   0.00002   0.00000   0.00019   0.00006   1.93462
   A30        1.93433  -0.00005   0.00000  -0.00041  -0.00012   1.93421
   A31        1.88934  -0.00004   0.00000  -0.00004  -0.00001   1.88933
   A32        1.88568  -0.00004   0.00000  -0.00035  -0.00011   1.88558
   A33        1.88262   0.00000   0.00000  -0.00012  -0.00002   1.88260
   A34        1.97083  -0.00020   0.00000  -0.00199  -0.00057   1.97026
   A35        1.91268   0.00004   0.00000   0.00113   0.00032   1.91300
   A36        1.91134   0.00014   0.00000   0.00047   0.00014   1.91148
   A37        1.90077  -0.00003   0.00000  -0.00052  -0.00016   1.90061
   A38        1.89040   0.00010   0.00000   0.00082   0.00024   1.89063
   A39        1.87531  -0.00004   0.00000   0.00018   0.00006   1.87537
   A40        1.94271   0.00082   0.00000  -0.00188  -0.00052   1.94219
   A41        1.94114  -0.00025   0.00000  -0.00060  -0.00020   1.94094
   A42        1.90396  -0.00009   0.00000   0.00251   0.00074   1.90470
   A43        1.90286  -0.00017   0.00000  -0.00045  -0.00015   1.90271
   A44        1.88767  -0.00045   0.00000   0.00010   0.00001   1.88768
   A45        1.88382   0.00010   0.00000   0.00040   0.00013   1.88395
   A46        2.10393   0.00044   0.00000   0.00069   0.00024   2.10417
   A47        2.04155  -0.00038   0.00000  -0.00155  -0.00046   2.04109
   A48        2.13711  -0.00004   0.00000   0.00083   0.00021   2.13732
   A49        1.81931   0.00056   0.00000   0.00266   0.00073   1.82005
   A50        1.83785   0.00063   0.00000   0.00746   0.00223   1.84008
   A51        1.93810  -0.00002   0.00000  -0.00013  -0.00004   1.93807
   A52        1.92245   0.00002   0.00000   0.00019   0.00006   1.92251
   A53        1.94214  -0.00002   0.00000  -0.00015  -0.00004   1.94210
   A54        1.88581   0.00000   0.00000   0.00003   0.00001   1.88582
   A55        1.89177   0.00001   0.00000  -0.00004  -0.00001   1.89175
   A56        1.88167   0.00001   0.00000   0.00011   0.00003   1.88170
   A57        1.97649   0.00041   0.00000   0.00363   0.00108   1.97757
   A58        1.90133  -0.00007   0.00000  -0.00203  -0.00061   1.90073
   A59        1.90734  -0.00020   0.00000   0.00002   0.00001   1.90735
   A60        1.90426  -0.00012   0.00000  -0.00131  -0.00039   1.90387
   A61        1.91291  -0.00010   0.00000  -0.00005  -0.00001   1.91290
   A62        1.85772   0.00006   0.00000  -0.00052  -0.00016   1.85756
   A63        2.32078   0.00013   0.00000   0.00119   0.00036   2.32114
   A64        2.13621  -0.00021   0.00000  -0.00177  -0.00054   2.13567
   A65        1.82604   0.00009   0.00000   0.00053   0.00016   1.82621
   A66        1.91811  -0.00059   0.00000  -0.00250  -0.00075   1.91736
   A67        2.24620   0.00046   0.00000   0.00219   0.00066   2.24686
   A68        2.11822   0.00013   0.00000   0.00023   0.00007   2.11829
   A69        1.90200  -0.00009   0.00000   0.00044   0.00013   1.90213
   A70        2.18847   0.00006   0.00000  -0.00019  -0.00006   2.18841
   A71        2.19226   0.00003   0.00000  -0.00040  -0.00012   2.19214
   A72        1.91675  -0.00063   0.00000  -0.00271  -0.00081   1.91594
   A73        2.18675   0.00051   0.00000   0.00253   0.00076   2.18750
   A74        2.17894   0.00011   0.00000   0.00017   0.00005   2.17899
   A75        1.86184   0.00121   0.00000   0.00420   0.00126   1.86310
   A76        2.19958  -0.00057   0.00000  -0.00366  -0.00109   2.19849
   A77        2.19644  -0.00063   0.00000  -0.00224  -0.00068   2.19575
   A78        1.94204   0.00001   0.00000   0.00009   0.00002   1.94206
   A79        1.94043  -0.00001   0.00000  -0.00002  -0.00001   1.94043
   A80        1.92536  -0.00002   0.00000  -0.00020  -0.00006   1.92530
   A81        1.89019   0.00001   0.00000   0.00019   0.00006   1.89025
   A82        1.87706   0.00000   0.00000  -0.00005  -0.00001   1.87705
   A83        1.88661   0.00001   0.00000  -0.00002   0.00000   1.88661
   A84        1.95888   0.00110   0.00000   0.00333   0.00101   1.95989
   A85        1.90788  -0.00015   0.00000  -0.00047  -0.00015   1.90773
   A86        1.90630  -0.00042   0.00000  -0.00054  -0.00016   1.90614
   A87        1.91229  -0.00041   0.00000  -0.00162  -0.00049   1.91180
   A88        1.91956  -0.00034   0.00000  -0.00085  -0.00026   1.91930
   A89        1.85606   0.00017   0.00000  -0.00004  -0.00001   1.85605
   A90        2.30213   0.00061   0.00000   0.00147   0.00045   2.30258
   A91        2.15462  -0.00092   0.00000  -0.00420  -0.00126   2.15335
   A92        1.82642   0.00031   0.00000   0.00276   0.00082   1.82724
   A93        1.91779  -0.00226   0.00000  -0.00993  -0.00298   1.91481
   A94        2.24954   0.00133   0.00000   0.00616   0.00185   2.25139
   A95        2.11585   0.00094   0.00000   0.00379   0.00114   2.11699
   A96        1.89977   0.00072   0.00000   0.00328   0.00098   1.90076
   A97        2.19042  -0.00006   0.00000   0.00018   0.00005   2.19047
   A98        2.19287  -0.00065   0.00000  -0.00339  -0.00102   2.19186
   A99        1.91545  -0.00194   0.00000  -0.00921  -0.00276   1.91269
   A100       2.18927   0.00130   0.00000   0.00662   0.00199   2.19126
   A101       2.17820   0.00065   0.00000   0.00275   0.00082   2.17902
   A102       1.86532   0.00317   0.00000   0.01316   0.00395   1.86926
   A103       2.21197   0.00112   0.00000   0.00578   0.00173   2.21370
   A104       2.19093  -0.00424   0.00000  -0.01656  -0.00497   2.18595
   A105       1.76240   0.00160   0.00000   0.01820   0.00542   1.76782
   A106       2.11141  -0.00257   0.00000  -0.02791  -0.00840   2.10300
   A107       2.17434   0.00054   0.00000  -0.00868  -0.00260   2.17174
   A108       2.09484  -0.00097   0.00000   0.00203   0.00053   2.09537
   A109       2.13100   0.00018   0.00000  -0.00055  -0.00017   2.13084
   A110       2.11458   0.00018   0.00000   0.00134   0.00040   2.11499
   A111       2.03745  -0.00036   0.00000  -0.00077  -0.00023   2.03722
   A112       2.29916  -0.00050   0.00000  -0.00359  -0.00108   2.29808
   A113       2.14546  -0.00040   0.00000  -0.00281  -0.00084   2.14462
   A114       2.07028   0.00031   0.00000   0.00206   0.00062   2.07090
   A115       2.06712   0.00009   0.00000   0.00072   0.00021   2.06734
   A116       1.98042  -0.00008   0.00000   0.00071   0.00021   1.98063
   A117       1.90306  -0.00037   0.00000  -0.00355  -0.00107   1.90200
   A118       1.90224   0.00010   0.00000   0.00017   0.00005   1.90229
   A119       1.82056   0.00044   0.00000   0.00291   0.00087   1.82143
   A120       1.94911  -0.00011   0.00000  -0.00058  -0.00017   1.94894
   A121       1.90564   0.00002   0.00000   0.00030   0.00009   1.90573
   A122       2.09864   0.00054   0.00000   0.00260   0.00078   2.09942
   A123       2.03138  -0.00010   0.00000  -0.00050  -0.00015   2.03123
   A124       2.15103  -0.00043   0.00000  -0.00178  -0.00053   2.15049
   A125       2.07312  -0.00071   0.00000  -0.00162  -0.00049   2.07263
   A126       2.06341   0.00007   0.00000   0.00106   0.00032   2.06373
   A127       2.16092  -0.00011   0.00000  -0.00008  -0.00002   2.16090
   A128       2.03917   0.00007   0.00000   0.00089   0.00027   2.03943
   A129       1.91443   0.00000   0.00000   0.00001   0.00000   1.91444
   A130       1.89494  -0.00009   0.00000  -0.00059  -0.00018   1.89476
   A131       1.90466   0.00029   0.00000   0.00179   0.00054   1.90520
   A132       1.91100   0.00003   0.00000   0.00015   0.00004   1.91104
   A133       1.93017  -0.00014   0.00000  -0.00076  -0.00023   1.92994
   A134       1.90825  -0.00010   0.00000  -0.00060  -0.00018   1.90807
   A135       1.90445   0.00000   0.00000   0.00002   0.00001   1.90445
   A136       1.90414   0.00000   0.00000   0.00000   0.00000   1.90413
   A137       1.97691   0.00009   0.00000   0.00053   0.00016   1.97707
   A138       1.87650   0.00000   0.00000   0.00004   0.00001   1.87651
   A139       1.89329  -0.00004   0.00000  -0.00020  -0.00006   1.89323
   A140       1.90596  -0.00006   0.00000  -0.00042  -0.00013   1.90583
   A141       1.71366   0.00065   0.00000   0.00560   0.00168   1.71535
   A142       1.56018   0.00013   0.00000  -0.00468  -0.00140   1.55878
   A143       1.68335  -0.00023   0.00000  -0.00490  -0.00149   1.68186
   A144       1.66364  -0.00062   0.00000  -0.00490  -0.00147   1.66217
   A145       1.72392  -0.00081   0.00000  -0.00648  -0.00194   1.72198
   A146       1.61361  -0.00154   0.00000  -0.02170  -0.00650   1.60710
   A147       1.48628  -0.00036   0.00000  -0.00103  -0.00031   1.48597
   A148       1.45011  -0.00009   0.00000   0.00328   0.00099   1.45110
   A149       1.48800   0.00043   0.00000   0.00851   0.00255   1.49055
   A150       1.57876   0.00025   0.00000   0.00706   0.00214   1.58089
   A151       1.43284   0.00192   0.00000   0.02177   0.00653   1.43937
   A152       1.43014   0.00028   0.00000   0.00057   0.00017   1.43031
   A153       3.14994   0.00305   0.00000   0.10121   0.03034   3.18028
   A154       3.19994   0.00029   0.00000   0.00458   0.00137   3.20132
   A155       3.37730   0.00004   0.00000   0.00071   0.00022   3.37752
   A156       3.24353  -0.00009   0.00000  -0.00958  -0.00289   3.24064
   A157       3.39321   0.00057   0.00000  -0.00525  -0.00154   3.39167
   A158       3.01720   0.00005   0.00000  -0.00101  -0.00029   3.01690
   A159       3.07257   0.00033   0.00000  -0.00104  -0.00031   3.07226
   A160       3.35457  -0.00231   0.00000  -0.02929  -0.00879   3.34579
    D1        3.11059  -0.00001   0.00000  -0.00018  -0.00005   3.11054
    D2        1.00644  -0.00003   0.00000  -0.00031  -0.00008   1.00635
    D3       -1.01942   0.00004   0.00000   0.00012   0.00004  -1.01938
    D4        1.02014  -0.00003   0.00000  -0.00052  -0.00016   1.01998
    D5       -1.08402  -0.00005   0.00000  -0.00066  -0.00019  -1.08421
    D6       -3.10987   0.00002   0.00000  -0.00022  -0.00006  -3.10994
    D7       -1.08910   0.00000   0.00000   0.00000  -0.00001  -1.08911
    D8        3.08993  -0.00002   0.00000  -0.00014  -0.00005   3.08988
    D9        1.06408   0.00005   0.00000   0.00029   0.00008   1.06416
   D10       -2.12504   0.00004   0.00000   0.00029   0.00010  -2.12494
   D11        1.01848   0.00005   0.00000   0.00023   0.00008   1.01856
   D12       -0.00449   0.00004   0.00000   0.00035   0.00011  -0.00438
   D13        3.13903   0.00005   0.00000   0.00030   0.00009   3.13912
   D14        2.01216  -0.00003   0.00000   0.00005   0.00002   2.01219
   D15       -1.12750  -0.00001   0.00000   0.00000   0.00000  -1.12750
   D16       -3.13823  -0.00016   0.00000  -0.00501  -0.00151  -3.13973
   D17        0.01791  -0.00002   0.00000  -0.00194  -0.00058   0.01733
   D18        0.00170  -0.00017   0.00000  -0.00496  -0.00149   0.00020
   D19       -3.12535  -0.00004   0.00000  -0.00189  -0.00057  -3.12592
   D20        3.13884   0.00006   0.00000   0.00257   0.00078   3.13961
   D21       -0.01592   0.00000   0.00000   0.00017   0.00006  -0.01587
   D22       -0.00128   0.00007   0.00000   0.00253   0.00076  -0.00052
   D23        3.12715   0.00001   0.00000   0.00013   0.00004   3.12719
   D24       -0.00150   0.00021   0.00000   0.00560   0.00169   0.00018
   D25        3.10730   0.00030   0.00000   0.00929   0.00280   3.11009
   D26        3.12671   0.00008   0.00000   0.00277   0.00083   3.12754
   D27       -0.04768   0.00017   0.00000   0.00646   0.00194  -0.04574
   D28        0.00039   0.00005   0.00000   0.00091   0.00027   0.00066
   D29       -3.13612  -0.00013   0.00000  -0.00422  -0.00127  -3.13738
   D30       -3.12799   0.00012   0.00000   0.00332   0.00100  -3.12699
   D31        0.01869  -0.00007   0.00000  -0.00181  -0.00054   0.01815
   D32        0.00067  -0.00016   0.00000  -0.00393  -0.00118  -0.00052
   D33       -3.10844  -0.00029   0.00000  -0.00781  -0.00235  -3.11079
   D34        3.13704   0.00003   0.00000   0.00133   0.00040   3.13744
   D35        0.02793  -0.00011   0.00000  -0.00255  -0.00077   0.02716
   D36        1.95265  -0.00005   0.00000   0.00900   0.00270   1.95535
   D37       -2.60656  -0.00084   0.00000   0.00184   0.00055  -2.60601
   D38        0.32205   0.00147   0.00000   0.03113   0.00934   0.33139
   D39       -1.11992  -0.00038   0.00000   0.01004   0.00301  -1.11691
   D40       -1.22801   0.00010   0.00000   0.01357   0.00407  -1.22394
   D41        0.49596  -0.00069   0.00000   0.00641   0.00192   0.49788
   D42       -2.85861   0.00162   0.00000   0.03570   0.01071  -2.84790
   D43        1.98260  -0.00024   0.00000   0.01461   0.00439   1.98699
   D44        1.06371   0.00010   0.00000   0.00110   0.00033   1.06405
   D45       -3.09728  -0.00005   0.00000  -0.00010  -0.00003  -3.09732
   D46       -1.04428   0.00001   0.00000   0.00105   0.00031  -1.04397
   D47       -1.03533   0.00007   0.00000   0.00056   0.00018  -1.03514
   D48        1.08686  -0.00008   0.00000  -0.00064  -0.00018   1.08668
   D49        3.13986  -0.00003   0.00000   0.00051   0.00016   3.14002
   D50       -3.12519   0.00009   0.00000   0.00085   0.00025  -3.12494
   D51       -1.00300  -0.00007   0.00000  -0.00035  -0.00011  -1.00312
   D52        1.05000  -0.00001   0.00000   0.00080   0.00023   1.05023
   D53       -1.08412  -0.00024   0.00000   0.00326   0.00096  -1.08316
   D54        1.04152  -0.00006   0.00000   0.00095   0.00028   1.04179
   D55        3.11743  -0.00013   0.00000   0.00268   0.00079   3.11822
   D56        3.07017  -0.00013   0.00000   0.00351   0.00105   3.07122
   D57       -1.08737   0.00005   0.00000   0.00120   0.00036  -1.08701
   D58        0.98854  -0.00002   0.00000   0.00293   0.00087   0.98941
   D59        1.03576  -0.00012   0.00000   0.00314   0.00094   1.03670
   D60       -3.12178   0.00006   0.00000   0.00083   0.00025  -3.12153
   D61       -1.04587  -0.00002   0.00000   0.00255   0.00076  -1.04511
   D62       -0.86902  -0.00019   0.00000  -0.00802  -0.00242  -0.87143
   D63        2.23637   0.00017   0.00000  -0.00907  -0.00272   2.23365
   D64       -3.01674  -0.00031   0.00000  -0.00570  -0.00172  -3.01846
   D65        0.08865   0.00005   0.00000  -0.00675  -0.00203   0.08662
   D66        1.22230  -0.00009   0.00000  -0.00599  -0.00180   1.22050
   D67       -1.95550   0.00027   0.00000  -0.00704  -0.00211  -1.95761
   D68        2.98711   0.00146   0.00000   0.01712   0.00517   2.99229
   D69       -0.11624   0.00108   0.00000   0.01828   0.00551  -0.11073
   D70       -2.99675  -0.00008   0.00000   0.03156   0.00949  -2.98727
   D71        0.10789   0.00030   0.00000   0.03048   0.00918   0.11706
   D72        0.00262  -0.00041   0.00000  -0.01229  -0.00370  -0.00108
   D73       -0.10898   0.00062   0.00000   0.00618   0.00185  -0.10713
   D74        2.24736  -0.00056   0.00000  -0.00120  -0.00031   2.24705
   D75       -1.04724  -0.00001   0.00000   0.00114   0.00034  -1.04690
   D76        1.07509   0.00006   0.00000   0.00043   0.00013   1.07522
   D77        3.09817  -0.00002   0.00000  -0.00130  -0.00039   3.09778
   D78       -3.13563  -0.00002   0.00000   0.00107   0.00032  -3.13531
   D79       -1.01330   0.00005   0.00000   0.00036   0.00011  -1.01319
   D80        1.00978  -0.00003   0.00000  -0.00137  -0.00041   1.00937
   D81        1.06175  -0.00003   0.00000   0.00090   0.00027   1.06203
   D82       -3.09910   0.00004   0.00000   0.00019   0.00006  -3.09904
   D83       -1.07602  -0.00004   0.00000  -0.00154  -0.00046  -1.07648
   D84       -0.08582   0.00008   0.00000  -0.00586  -0.00176  -0.08758
   D85        3.03391   0.00012   0.00000  -0.00939  -0.00282   3.03109
   D86       -2.20651  -0.00002   0.00000  -0.00476  -0.00143  -2.20793
   D87        0.91322   0.00002   0.00000  -0.00829  -0.00249   0.91073
   D88        2.04886   0.00004   0.00000  -0.00336  -0.00101   2.04785
   D89       -1.11460   0.00007   0.00000  -0.00689  -0.00207  -1.11667
   D90        3.11807   0.00022   0.00000  -0.00552  -0.00166   3.11641
   D91        0.01542  -0.00002   0.00000  -0.00300  -0.00090   0.01452
   D92       -0.00444   0.00019   0.00000  -0.00242  -0.00073  -0.00516
   D93       -3.10709  -0.00005   0.00000   0.00010   0.00003  -3.10706
   D94       -3.11840  -0.00012   0.00000   0.00748   0.00224  -3.11615
   D95       -0.00783  -0.00006   0.00000   0.00233   0.00070  -0.00713
   D96        0.00666  -0.00009   0.00000   0.00482   0.00145   0.00811
   D97        3.11723  -0.00003   0.00000  -0.00032  -0.00010   3.11713
   D98        0.00059  -0.00023   0.00000  -0.00088  -0.00026   0.00033
   D99       -2.91134  -0.00020   0.00000   0.00683   0.00205  -2.90928
   D100       3.10659   0.00000   0.00000  -0.00313  -0.00094   3.10565
   D101       0.19466   0.00004   0.00000   0.00458   0.00138   0.19604
   D102      -0.00664  -0.00005   0.00000  -0.00563  -0.00169  -0.00833
   D103       3.09500   0.00002   0.00000  -0.00586  -0.00176   3.09324
   D104      -3.11713  -0.00011   0.00000  -0.00048  -0.00014  -3.11727
   D105      -0.01549  -0.00005   0.00000  -0.00071  -0.00021  -0.01570
   D106       0.00371   0.00017   0.00000   0.00397   0.00119   0.00490
   D107       2.91617   0.00015   0.00000  -0.00396  -0.00119   2.91498
   D108      -3.09815   0.00009   0.00000   0.00414   0.00124  -3.09691
   D109      -0.18569   0.00007   0.00000  -0.00380  -0.00114  -0.18683
   D110      -0.47535   0.00038   0.00000  -0.01293  -0.00387  -0.47923
   D111      -2.05750   0.00025   0.00000  -0.00807  -0.00241  -2.05991
   D112       1.21547  -0.00005   0.00000  -0.02080  -0.00626   1.20921
   D113       2.79064   0.00032   0.00000  -0.01192  -0.00358   2.78706
   D114       2.93863   0.00019   0.00000  -0.00452  -0.00135   2.93728
   D115       1.35648   0.00007   0.00000   0.00034   0.00011   1.35659
   D116      -1.65373  -0.00024   0.00000  -0.01239  -0.00374  -1.65747
   D117      -0.07857   0.00013   0.00000  -0.00351  -0.00105  -0.07962
   D118      -1.05702   0.00002   0.00000  -0.00076  -0.00023  -1.05725
   D119       3.10071  -0.00008   0.00000  -0.00060  -0.00018   3.10053
   D120       1.07655   0.00003   0.00000   0.00001   0.00000   1.07656
   D121       1.05150   0.00004   0.00000  -0.00047  -0.00015   1.05135
   D122      -1.07395  -0.00007   0.00000  -0.00030  -0.00009  -1.07405
   D123      -3.09811   0.00005   0.00000   0.00030   0.00009  -3.09802
   D124      -3.13890   0.00003   0.00000  -0.00063  -0.00019  -3.13909
   D125       1.01884  -0.00008   0.00000  -0.00047  -0.00014   1.01870
   D126      -1.00532   0.00004   0.00000   0.00014   0.00005  -1.00527
   D127       0.36986  -0.00014   0.00000   0.00169   0.00051   0.37038
   D128      -2.76361  -0.00029   0.00000  -0.00292  -0.00087  -2.76448
   D129       2.49279   0.00011   0.00000   0.00220   0.00066   2.49345
   D130      -0.64069  -0.00004   0.00000  -0.00241  -0.00072  -0.64141
   D131      -1.75616  -0.00012   0.00000   0.00072   0.00022  -1.75594
   D132       1.39355  -0.00027   0.00000  -0.00389  -0.00117   1.39238
   D133      -3.12717  -0.00067   0.00000  -0.01213  -0.00363  -3.13080
   D134       0.01225  -0.00013   0.00000  -0.00079  -0.00023   0.01202
   D135       0.00743  -0.00055   0.00000  -0.00818  -0.00244   0.00499
   D136      -3.13634   0.00000   0.00000   0.00316   0.00096  -3.13538
   D137       3.12794   0.00041   0.00000   0.00699   0.00210   3.13004
   D138       0.00250   0.00015   0.00000   0.00277   0.00083   0.00333
   D139      -0.00741   0.00029   0.00000   0.00344   0.00103  -0.00638
   D140      -3.13285   0.00003   0.00000  -0.00078  -0.00024  -3.13309
   D141      -0.00476   0.00059   0.00000   0.00995   0.00298  -0.00178
   D142       2.95880   0.00045   0.00000   0.02223   0.00668   2.96548
   D143       3.13882   0.00009   0.00000  -0.00038  -0.00011   3.13870
   D144      -0.18081  -0.00004   0.00000   0.01190   0.00358  -0.17723
   D145       0.00480   0.00006   0.00000   0.00262   0.00079   0.00559
   D146      -3.11284  -0.00028   0.00000  -0.00488  -0.00146  -3.11431
   D147       3.13021   0.00032   0.00000   0.00689   0.00206   3.13228
   D148       0.01257  -0.00002   0.00000  -0.00062  -0.00018   0.01238
   D149      -0.00008  -0.00039   0.00000  -0.00757  -0.00227  -0.00235
   D150      -2.96638  -0.00094   0.00000  -0.02252  -0.00674  -2.97313
   D151       3.11775  -0.00004   0.00000  -0.00006  -0.00002   3.11773
   D152       0.15145  -0.00059   0.00000  -0.01500  -0.00449   0.14695
   D153      -1.44377  -0.00102   0.00000  -0.01919  -0.00575  -1.44952
   D154       0.26995  -0.00035   0.00000  -0.01431  -0.00428   0.26566
   D155       1.73579  -0.00062   0.00000  -0.01392  -0.00417   1.73163
   D156      -3.10862  -0.00038   0.00000  -0.01451  -0.00435  -3.11297
   D157       1.48804  -0.00033   0.00000  -0.00129  -0.00039   1.48765
   D158      -3.08142   0.00034   0.00000   0.00358   0.00107  -3.08035
   D159      -1.61558   0.00007   0.00000   0.00397   0.00119  -1.61439
   D160      -0.17681   0.00031   0.00000   0.00338   0.00101  -0.17579
   D161       0.09513  -0.00188   0.00000  -0.05472  -0.01642   0.07871
   D162      -2.38769  -0.00190   0.00000  -0.03277  -0.00980  -2.39749
   D163       1.73155   0.00000   0.00000  -0.00870  -0.00262   1.72893
   D164       0.01195  -0.00046   0.00000  -0.01144  -0.00346   0.00849
   D165      -1.47459  -0.00010   0.00000  -0.01061  -0.00319  -1.47779
   D166      -2.90225  -0.00040   0.00000  -0.01080  -0.00325  -2.90551
   D167      -0.59186   0.00004   0.00000   0.01142   0.00344  -0.58843
   D168      -2.31147  -0.00042   0.00000   0.00869   0.00260  -2.30887
   D169       2.48517  -0.00006   0.00000   0.00951   0.00287   2.48804
   D170       1.05751  -0.00037   0.00000   0.00932   0.00280   1.06032
   D171       0.90243  -0.00013   0.00000   0.00246   0.00074   0.90316
   D172      -2.25833  -0.00009   0.00000   0.00425   0.00127  -2.25706
   D173       0.07751  -0.00013   0.00000   0.00126   0.00038   0.07788
   D174      -3.09140  -0.00010   0.00000  -0.00022  -0.00007  -3.09146
   D175      -3.04572  -0.00017   0.00000  -0.00047  -0.00014  -3.04587
   D176       0.06856  -0.00014   0.00000  -0.00195  -0.00058   0.06798
   D177      -1.15044  -0.00003   0.00000  -0.00174  -0.00052  -1.15096
   D178       0.89509  -0.00002   0.00000  -0.00167  -0.00050   0.89459
   D179       3.02190  -0.00004   0.00000  -0.00185  -0.00056   3.02134
   D180       1.97297   0.00001   0.00000  -0.00004  -0.00001   1.97296
   D181      -2.26468   0.00002   0.00000   0.00002   0.00001  -2.26467
   D182      -0.13787   0.00000   0.00000  -0.00016  -0.00005  -0.13792
   D183       3.03184  -0.00007   0.00000  -0.00283  -0.00085   3.03099
   D184       1.29583   0.00069   0.00000   0.00393   0.00118   1.29701
   D185      -1.63826  -0.00164   0.00000  -0.02521  -0.00756  -1.64582
   D186      -0.20795   0.00027   0.00000  -0.00421  -0.00126  -0.20921
   D187      -1.44474  -0.00016   0.00000  -0.00276  -0.00083  -1.44557
   D188       0.57596   0.00010   0.00000  -0.00104  -0.00031   0.57565
   D189       2.65472  -0.00004   0.00000  -0.00265  -0.00080   2.65392
   D190       1.72411  -0.00020   0.00000  -0.00131  -0.00039   1.72372
   D191      -2.53837   0.00006   0.00000   0.00042   0.00012  -2.53825
   D192      -0.45961  -0.00007   0.00000  -0.00120  -0.00036  -0.45997
   D193       0.69913  -0.00008   0.00000  -0.00065  -0.00019   0.69893
   D194      -2.51053   0.00003   0.00000   0.00434   0.00130  -2.50923
   D195      -1.36976   0.00013   0.00000   0.00144   0.00043  -1.36933
   D196       1.70377   0.00024   0.00000   0.00642   0.00193   1.70570
   D197       2.85747  -0.00009   0.00000  -0.00033  -0.00010   2.85737
   D198      -0.35218   0.00002   0.00000   0.00465   0.00140  -0.35078
   D199       1.00563   0.00020   0.00000   0.00347   0.00104   1.00667
   D200      -2.06306   0.00006   0.00000  -0.00193  -0.00058  -2.06364
   D201       0.00053   0.00000   0.00000   0.00154   0.00046   0.00100
   D202      -2.92210  -0.00022   0.00000  -0.00887  -0.00266  -2.92477
   D203       3.07182   0.00016   0.00000   0.00687   0.00206   3.07388
   D204       0.14918  -0.00006   0.00000  -0.00353  -0.00106   0.14812
   D205       2.09010   0.00001   0.00000   0.00429   0.00128   2.09138
   D206      -2.64072   0.00023   0.00000   0.00079   0.00023  -2.64049
   D207       0.41817   0.00000   0.00000   0.00689   0.00208   0.42025
   D208      -1.18041   0.00006   0.00000   0.00294   0.00088  -1.17953
   D209      -2.44821   0.00015   0.00000   0.00755   0.00226  -2.44595
   D210      -0.36062   0.00013   0.00000   0.00738   0.00221  -0.35841
   D211       1.71795   0.00013   0.00000   0.00735   0.00220   1.72015
   D212       0.90954  -0.00007   0.00000  -0.00275  -0.00082   0.90872
   D213       2.99713  -0.00008   0.00000  -0.00292  -0.00088   2.99626
   D214      -1.20749  -0.00008   0.00000  -0.00295  -0.00088  -1.20837
         Item               Value     Threshold  Converged?
 Maximum Force            0.017078     0.000450     NO 
 RMS     Force            0.001250     0.000300     NO 
 Maximum Displacement     0.147802     0.001800     NO 
 RMS     Displacement     0.020724     0.001200     NO 
 Predicted change in Energy=-1.609542D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.077939   -2.512352   -3.568017
      2          6           0       -3.327813   -1.158394   -3.663093
      3          6           0       -2.080657   -1.094217   -2.825259
      4          6           0       -1.690953   -0.240478   -1.803954
      5          7           0       -1.010411   -1.990821   -2.976608
      6          6           0       -0.032194   -1.663223   -2.069728
      7          7           0       -0.413594   -0.604436   -1.340949
      8          6           0       -5.236070   -0.863881   -0.158580
      9          6           0       -5.856540    0.190903    0.783692
     10          6           0       -5.220748    1.593228    0.619681
     11          6           0       -3.734884    1.572054    0.968592
     12          8           0       -3.332321    1.049504    2.060931
     13          8           0       -2.893450    2.081447    0.064596
     14          6           0       -2.293347   -4.213393    2.979191
     15          6           0       -1.013309   -3.827575    3.750027
     16          6           0       -0.203973   -2.758072    3.064017
     17          6           0       -0.329423   -2.115232    1.841802
     18          7           0        0.926331   -2.171344    3.659568
     19          6           0        1.430602   -1.213814    2.813878
     20          7           0        0.690533   -1.159051    1.698437
     21          6           0        4.669463   -4.011405   -1.479046
     22          6           0        5.142025   -2.631268   -1.985188
     23          6           0        4.170806   -1.533846   -1.641538
     24          6           0        3.178594   -1.442639   -0.675816
     25          7           0        4.114575   -0.309162   -2.326852
     26          6           0        3.115210    0.462501   -1.779632
     27          7           0        2.534398   -0.202318   -0.775802
     28          1           0       -4.990823   -2.483428   -4.174332
     29          1           0       -4.362028   -2.729691   -2.532439
     30          1           0       -3.465747   -3.346888   -3.937284
     31          1           0       -3.991442   -0.351013   -3.335458
     32          1           0       -3.084550   -0.951880   -4.716348
     33          1           0       -2.238083    0.585075   -1.371934
     34          1           0       -0.974223   -2.757485   -3.635649
     35          1           0        0.901780   -2.192206   -1.976468
     36          1           0       -4.164691   -0.987942    0.043993
     37          1           0       -5.355501   -0.567313   -1.210461
     38          1           0       -5.722411   -1.839812   -0.026335
     39          1           0       -6.936716    0.265310    0.593745
     40          1           0       -5.726869   -0.126859    1.825557
     41          1           0       -5.342006    1.966304   -0.403724
     42          1           0       -5.722020    2.297707    1.298557
     43          1           0       -2.955265   -3.348011    2.857112
     44          1           0       -2.843847   -4.987497    3.525153
     45          1           0       -2.054681   -4.609764    1.984186
     46          1           0       -1.294079   -3.477419    4.754736
     47          1           0       -0.392101   -4.724677    3.895257
     48          1           0       -1.085090   -2.246489    1.085800
     49          1           0        1.289778   -2.397907    4.576712
     50          1           0        2.270067   -0.573289    3.027734
     51          1           0        4.560813   -4.019146   -0.387702
     52          1           0        3.705483   -4.287433   -1.923081
     53          1           0        5.399787   -4.784075   -1.743785
     54          1           0        5.280552   -2.671758   -3.075591
     55          1           0        6.129611   -2.406945   -1.555814
     56          1           0        2.888945   -2.165208    0.068841
     57          1           0        4.704207   -0.043676   -3.105660
     58          1           0        2.825406    1.443958   -2.117317
     59          8           0       -0.772217    1.374417    1.065574
     60          1           0       -1.202524    1.023508    1.879592
     61          1           0       -1.639849    1.764604    0.514637
     62          6           0        3.000213    2.501631    1.578113
     63          8           0        2.295202    1.455387    1.702358
     64          7           0        2.463154    3.697471    1.189450
     65          6           0        1.026960    3.892978    0.978283
     66          6           0        0.544421    3.437051   -0.406566
     67          8           0        1.002846    2.365714   -0.927497
     68          7           0       -0.426591    4.180518   -0.978179
     69          1           0        0.473120    3.258475    1.682033
     70          1           0        0.778475    4.942667    1.167685
     71          1           0        3.081528    4.489843    1.064306
     72          1           0       -0.776823    4.986053   -0.469738
     73          6           0       -1.193403    3.756967   -2.166084
     74          1           0       -1.345719    4.613090   -2.831344
     75          1           0       -0.625317    2.985321   -2.689515
     76          1           0       -2.156181    3.343098   -1.844106
     77          6           0        4.488049    2.487346    1.880146
     78          1           0        4.635351    2.302744    2.950883
     79          1           0        4.956092    1.660914    1.335888
     80          1           0        4.992014    3.423013    1.616842
     81         29           0        0.764683    0.391005    0.218419
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0971931      0.0729570      0.0662747
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5196.2806265485 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34167 LenP2D=  124312.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.42D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.000796   -0.000409    0.002344 Ang=  -0.29 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5008
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47237155     A.U. after   20 cycles
            NFock= 20  Conv=0.48D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5008
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7517,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34167 LenP2D=  124312.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000037332    0.000077807    0.000002340
      3        6           0.000090956    0.000076193    0.000092604
      4        6           0.000553667   -0.000094760   -0.000357719
      5        7          -0.000699647    0.000146887    0.000504884
      6        6           0.000697193   -0.000788290   -0.001355964
      7        7          -0.000710716   -0.001278135    0.000869164
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000056867    0.000181052    0.000004949
     10        6          -0.000034733   -0.000169332    0.000116435
     11        6          -0.000605899    0.000198484   -0.000187352
     12        8           0.000979555   -0.000365509    0.000114675
     13        8           0.002737834    0.000866820   -0.000970463
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000013409   -0.000006458    0.000018967
     16        6           0.000278706   -0.000067381    0.000100468
     17        6          -0.000255212   -0.000673970    0.000693434
     18        7          -0.000311310    0.000338354   -0.000363496
     19        6           0.000377993   -0.000779497    0.000741002
     20        7           0.000091271   -0.001855090    0.000602777
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000001651    0.000017475   -0.000079598
     23        6          -0.000520392   -0.000350357   -0.000216456
     24        6          -0.000426953    0.000287138   -0.001342325
     25        7          -0.000525499    0.000004416   -0.000950635
     26        6          -0.000979016   -0.001944933    0.000177683
     27        7          -0.010131215    0.000731696   -0.005260937
     28        1          -0.000008014    0.000005645    0.000002252
     29        1           0.000016896   -0.000003455   -0.000016619
     30        1           0.000007692   -0.000013532   -0.000015257
     31        1          -0.000048522   -0.000016212   -0.000007943
     32        1          -0.000007025    0.000001447    0.000023240
     33        1           0.000105393    0.000281113    0.000271159
     34        1          -0.000038393    0.000011842   -0.000002624
     35        1          -0.000114912    0.000032163    0.000003656
     36        1          -0.000015897    0.000072610    0.000022687
     37        1           0.000008202    0.000014580    0.000014855
     38        1           0.000016230   -0.000032314   -0.000005055
     39        1           0.000059547   -0.000059344   -0.000006460
     40        1          -0.000055760    0.000005022    0.000000263
     41        1           0.000040555    0.000027478   -0.000063027
     42        1           0.000095753    0.000002849   -0.000004201
     43        1           0.000013014   -0.000024428    0.000001983
     44        1           0.000011870    0.000007893   -0.000015955
     45        1           0.000005692   -0.000002881    0.000016685
     46        1           0.000004748   -0.000018256   -0.000028367
     47        1          -0.000018079    0.000037212    0.000018822
     48        1           0.000107637   -0.000058364    0.000069895
     49        1           0.000011152    0.000027581   -0.000020354
     50        1          -0.000111996   -0.000095081    0.000113795
     51        1           0.000006595    0.000012151   -0.000013232
     52        1          -0.000003203    0.000015022    0.000008441
     53        1          -0.000012902   -0.000026415    0.000002185
     54        1          -0.000049595   -0.000033322    0.000015022
     55        1          -0.000015065   -0.000042976   -0.000025733
     56        1          -0.000182122   -0.000226389    0.000154298
     57        1          -0.000053157   -0.000166898   -0.000008624
     58        1          -0.000325577    0.000198661   -0.000143153
     59        8           0.009757825    0.005996120    0.003625165
     60        1           0.000468472    0.002755846   -0.000788768
     61        1          -0.003687608   -0.001088060    0.003390288
     62        6          -0.000913815    0.002217024   -0.000126000
     63        8           0.001542326   -0.001797396   -0.001316808
     64        7          -0.000317750   -0.000988086    0.000238747
     65        6           0.000023476    0.000369050    0.000132308
     66        6           0.001297496    0.001314901   -0.000488353
     67        8          -0.000228365   -0.000190538    0.000538984
     68        7          -0.001053334   -0.000349731    0.000237603
     69        1           0.000299265   -0.000033406   -0.000196984
     70        1          -0.000106010   -0.000043783    0.000007249
     71        1          -0.000114263    0.000005099   -0.000004620
     72        1           0.000086563   -0.000073967    0.000069407
     73        6           0.000187368   -0.000015813   -0.000218125
     74        1          -0.000075801    0.000021013    0.000007552
     75        1          -0.000018418    0.000053592   -0.000041083
     76        1          -0.000021062   -0.000062567    0.000159110
     77        6           0.000236809   -0.000150149    0.000026998
     78        1           0.000005186   -0.000026220    0.000004197
     79        1           0.000047041    0.000013242    0.000022532
     80        1           0.000089393   -0.000034839    0.000022832
     81       29           0.002348668   -0.002308370    0.001380601
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010131215 RMS     0.001244308

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.014711039 RMS     0.001028801
 Search for a local minimum.
 Step number   2 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -1.69D-03 DEPred=-1.61D-03 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 8.19D-02 DXNew= 5.0454D-01 2.4582D-01
 Trust test= 1.05D+00 RLast= 8.19D-02 DXMaxT set to 3.00D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00259
     Eigenvalues ---    0.00342   0.00399   0.00487   0.00527   0.00528
     Eigenvalues ---    0.00687   0.00691   0.00726   0.00767   0.00847
     Eigenvalues ---    0.01034   0.01107   0.01233   0.01282   0.01294
     Eigenvalues ---    0.01366   0.01366   0.01372   0.01404   0.01439
     Eigenvalues ---    0.01499   0.01568   0.01623   0.01802   0.01816
     Eigenvalues ---    0.01830   0.01835   0.01904   0.01925   0.01943
     Eigenvalues ---    0.02075   0.02108   0.02125   0.02245   0.02271
     Eigenvalues ---    0.02273   0.02277   0.02356   0.02524   0.02778
     Eigenvalues ---    0.02988   0.03191   0.03395   0.03555   0.03778
     Eigenvalues ---    0.03925   0.04042   0.04114   0.04314   0.04542
     Eigenvalues ---    0.04770   0.05110   0.05298   0.05346   0.05367
     Eigenvalues ---    0.05381   0.05394   0.05405   0.05435   0.05446
     Eigenvalues ---    0.05471   0.05512   0.05513   0.05534   0.05537
     Eigenvalues ---    0.06400   0.06776   0.06878   0.06896   0.07104
     Eigenvalues ---    0.07382   0.07472   0.07473   0.07641   0.08028
     Eigenvalues ---    0.08275   0.08957   0.08967   0.09124   0.09324
     Eigenvalues ---    0.09404   0.09486   0.09596   0.09859   0.10045
     Eigenvalues ---    0.10742   0.11717   0.11962   0.12258   0.12543
     Eigenvalues ---    0.12830   0.12932   0.12998   0.13153   0.14055
     Eigenvalues ---    0.15493   0.15782   0.15976   0.15982   0.15989
     Eigenvalues ---    0.15991   0.15995   0.15997   0.15997   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16006
     Eigenvalues ---    0.16158   0.17105   0.17539   0.20155   0.21013
     Eigenvalues ---    0.21523   0.21578   0.21823   0.22056   0.22152
     Eigenvalues ---    0.22411   0.22733   0.22805   0.22940   0.23426
     Eigenvalues ---    0.23461   0.24185   0.24372   0.24621   0.24800
     Eigenvalues ---    0.24933   0.24983   0.24992   0.25230   0.27147
     Eigenvalues ---    0.27674   0.27950   0.27971   0.28101   0.28195
     Eigenvalues ---    0.29429   0.30555   0.31411   0.31516   0.31680
     Eigenvalues ---    0.32557   0.33593   0.33625   0.33640   0.33681
     Eigenvalues ---    0.33692   0.33747   0.33758   0.33759   0.33803
     Eigenvalues ---    0.33857   0.33951   0.33971   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34088   0.34093
     Eigenvalues ---    0.34101   0.34123   0.34164   0.34173   0.34173
     Eigenvalues ---    0.34213   0.34225   0.34258   0.34259   0.34283
     Eigenvalues ---    0.34600   0.34947   0.35044   0.35906   0.36285
     Eigenvalues ---    0.36304   0.36313   0.36317   0.36365   0.39047
     Eigenvalues ---    0.39458   0.39753   0.42356   0.42511   0.42659
     Eigenvalues ---    0.45059   0.45160   0.45223   0.45491   0.45593
     Eigenvalues ---    0.45606   0.45622   0.45699   0.48696   0.48735
     Eigenvalues ---    0.48866   0.49015   0.49202   0.54743   0.54963
     Eigenvalues ---    0.55114   0.55524   0.55806   0.71177   0.71275
     Eigenvalues ---    0.744391000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-4.46544282D-03 EMin= 2.29992760D-03
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.07310308 RMS(Int)=  0.00241012
 Iteration  2 RMS(Cart)=  0.00986699 RMS(Int)=  0.00021078
 Iteration  3 RMS(Cart)=  0.00001355 RMS(Int)=  0.00021075
 New curvilinear step failed, DQL= 3.84D-05 SP=-1.08D-04.
 ITry= 1 IFail=1 DXMaxC= 3.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06777405 RMS(Int)=  0.00169035
 Iteration  2 RMS(Cart)=  0.00695671 RMS(Int)=  0.00016840
 Iteration  3 RMS(Cart)=  0.00000344 RMS(Int)=  0.00016840
 Iteration  4 RMS(Cart)=  0.00000789 RMS(Int)=  0.00016841
 New curvilinear step failed, DQL= 5.77D-09 SP=-3.39D-01.
 ITry= 2 IFail=1 DXMaxC= 3.47D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06286381 RMS(Int)=  0.00102012
 Iteration  2 RMS(Cart)=  0.00412271 RMS(Int)=  0.00013210
 New curvilinear step failed, DQL= 3.46D-05 SP=-2.09D-02.
 ITry= 3 IFail=1 DXMaxC= 3.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05848291 RMS(Int)=  0.00055211
 Iteration  2 RMS(Cart)=  0.00165617 RMS(Int)=  0.00010204
 New curvilinear step failed, DQL= 2.62D-05 SP=-2.97D-02.
 ITry= 4 IFail=1 DXMaxC= 2.92D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05311957 RMS(Int)=  0.00042215
 Iteration  2 RMS(Cart)=  0.00130742 RMS(Int)=  0.00007843
 New curvilinear step failed, DQL= 2.74D-05 SP=-1.22D-02.
 ITry= 5 IFail=1 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04838249 RMS(Int)=  0.00032979
 Iteration  2 RMS(Cart)=  0.00104793 RMS(Int)=  0.00006152
 New curvilinear step failed, DQL= 2.79D-05 SP=-4.29D-03.
 ITry= 6 IFail=1 DXMaxC= 2.38D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04447845 RMS(Int)=  0.00027399
 Iteration  2 RMS(Cart)=  0.00087436 RMS(Int)=  0.00005125
 New curvilinear step failed, DQL= 2.59D-05 SP=-1.10D-03.
 ITry= 7 IFail=1 DXMaxC= 2.11D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04164364 RMS(Int)=  0.00025630
 Iteration  2 RMS(Cart)=  0.00078093 RMS(Int)=  0.00004689
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00004689
 ITry= 8 IFail=0 DXMaxC= 1.85D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69435   0.00017   0.00000   0.00000   0.00000  -7.69435
    Y1        4.79988  -0.00015   0.00000   0.00000   0.00000   4.79988
    Z1        6.72644  -0.00007   0.00000   0.00000   0.00000   6.72644
    X8       -9.88380   0.00028   0.00000   0.00000   0.00000  -9.88380
    Y8        1.69836   0.00044   0.00000   0.00000   0.00000   1.69836
    Z8        0.27726   0.00010   0.00000   0.00000   0.00000   0.27726
   X14       -4.28474   0.00002   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833  -0.00019   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63736   0.00000   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522  -0.00046   0.00000   0.00000   0.00000   8.85522
   Y21        7.56514  -0.00003   0.00000   0.00000   0.00000   7.56514
   Z21        2.81229  -0.00003   0.00000   0.00000   0.00000   2.81229
    R1        2.93056   0.00020   0.00035   0.00109   0.00053   2.93109
    R2        2.07165   0.00001   0.00009  -0.00003   0.00016   2.07182
    R3        2.07041   0.00001   0.00002   0.00000  -0.00003   2.07038
    R4        2.07662  -0.00001  -0.00003   0.00001   0.00002   2.07664
    R5        2.84181   0.00019   0.00029   0.00084   0.00046   2.84227
    R6        2.06976   0.00004   0.00008   0.00020   0.00014   2.06990
    R7        2.07970   0.00002   0.00004   0.00009   0.00007   2.07977
    R8        2.62107   0.00029   0.00029   0.00172   0.00069   2.62177
    R9        2.65386  -0.00029  -0.00015  -0.00159  -0.00060   2.65326
   R10        2.65806  -0.00035  -0.00089  -0.00038  -0.00108   2.65698
   R11        2.04189  -0.00038  -0.00074  -0.00140  -0.00116   2.04073
   R12        2.59565   0.00075   0.00092   0.00199   0.00153   2.59718
   R13        1.91173   0.00001   0.00001   0.00002   0.00001   1.91174
   R14        2.53365  -0.00078  -0.00107  -0.00195  -0.00167   2.53199
   R15        2.03602  -0.00008  -0.00014  -0.00038  -0.00025   2.03577
   R16        4.14487  -0.00042  -0.00959   0.01476  -0.00527   4.13959
   R17        2.91865  -0.00041  -0.00008  -0.00269  -0.00079   2.91786
   R18        2.07378  -0.00001  -0.00001   0.00001   0.00008   2.07386
   R19        2.07756   0.00001  -0.00010   0.00026  -0.00007   2.07749
   R20        2.07565  -0.00004  -0.00015  -0.00003  -0.00024   2.07541
   R21        2.92611  -0.00014  -0.00037  -0.00163  -0.00077   2.92534
   R22        2.07732  -0.00006  -0.00012  -0.00022  -0.00018   2.07714
   R23        2.07291  -0.00001  -0.00002  -0.00001  -0.00002   2.07289
   R24        2.88453   0.00011  -0.00071   0.00080  -0.00038   2.88415
   R25        2.07117  -0.00007  -0.00012  -0.00036  -0.00022   2.07094
   R26        2.07736  -0.00004  -0.00011  -0.00013  -0.00014   2.07721
   R27        2.41140   0.00025  -0.00033   0.00175   0.00023   2.41163
   R28        2.52454   0.00031   0.00019   0.00071   0.00045   2.52499
   R29        4.03959  -0.00054  -0.01501   0.00768  -0.01268   4.02691
   R30        2.58723  -0.00285  -0.00975  -0.03090  -0.01897   2.56826
   R31        2.91627   0.00003   0.00052   0.00025   0.00054   2.91682
   R32        2.07175   0.00001   0.00004   0.00001   0.00003   2.07178
   R33        2.07040   0.00001   0.00004   0.00001   0.00008   2.07048
   R34        2.07363   0.00002   0.00002   0.00010   0.00005   2.07368
   R35        2.84683   0.00012   0.00090   0.00243   0.00159   2.84842
   R36        2.07945   0.00003   0.00006   0.00014   0.00010   2.07955
   R37        2.08023   0.00002   0.00002   0.00011   0.00005   2.08028
   R38        2.62038   0.00016   0.00043   0.00262   0.00120   2.62159
   R39        2.65674   0.00012   0.00059  -0.00023   0.00051   2.65725
   R40        2.65582  -0.00063  -0.00090   0.00007  -0.00090   2.65492
   R41        2.03512  -0.00003  -0.00004  -0.00020  -0.00009   2.03503
   R42        2.59543   0.00050   0.00064   0.00096   0.00091   2.59634
   R43        1.91281   0.00003   0.00004   0.00009   0.00007   1.91288
   R44        2.53175  -0.00062  -0.00098  -0.00161  -0.00146   2.53029
   R45        2.03592  -0.00005  -0.00006  -0.00029  -0.00015   2.03577
   R46        4.05241  -0.00351  -0.02653  -0.01916  -0.03231   4.02010
   R47        2.91794  -0.00012  -0.00052  -0.00186  -0.00102   2.91692
   R48        2.07259   0.00001   0.00002   0.00010   0.00007   2.07265
   R49        2.07235   0.00001   0.00001   0.00005   0.00001   2.07236
   R50        2.07050  -0.00003  -0.00006  -0.00012  -0.00013   2.07038
   R51        2.84446   0.00021   0.00006   0.00163   0.00058   2.84504
   R52        2.07853   0.00001  -0.00001   0.00009   0.00002   2.07855
   R53        2.07871   0.00001  -0.00001   0.00007   0.00001   2.07872
   R54        2.62218  -0.00004  -0.00018   0.00278   0.00067   2.62284
   R55        2.65415   0.00043   0.00143  -0.00093   0.00115   2.65531
   R56        2.64790  -0.00078  -0.00133  -0.00131  -0.00169   2.64621
   R57        2.03575  -0.00021  -0.00029  -0.00105  -0.00061   2.03514
   R58        2.60045  -0.00092  -0.00192  -0.00298  -0.00282   2.59763
   R59        1.91291   0.00001  -0.00003   0.00011   0.00000   1.91292
   R60        2.52616  -0.00100  -0.00158  -0.00225  -0.00225   2.52391
   R61        2.03642  -0.00014  -0.00005  -0.00100  -0.00035   2.03606
   R62        3.99640  -0.01471  -0.09566  -0.14908  -0.14036   3.85604
   R63        1.86205   0.00089   0.00186   0.00050   0.00200   1.86405
   R64        2.07746   0.00216   0.00448   0.00789   0.00689   2.08435
   R65        3.80151  -0.01337  -0.07038  -0.11588  -0.10513   3.69638
   R66        2.39564  -0.00130  -0.00114  -0.00276  -0.00197   2.39367
   R67        2.58383   0.00077   0.00079   0.00243   0.00153   2.58536
   R68        2.86908   0.00035   0.00080   0.00156   0.00127   2.87035
   R69        4.50274   0.00156   0.01002   0.03746   0.02126   4.52399
   R70        2.76796  -0.00044  -0.00113  -0.00084  -0.00137   2.76659
   R71        1.91404  -0.00007  -0.00010  -0.00025  -0.00018   1.91386
   R72        2.90214   0.00002   0.00004   0.00010   0.00008   2.90222
   R73        2.07405  -0.00004  -0.00027   0.00027  -0.00019   2.07386
   R74        2.06963   0.00007   0.00021   0.00009   0.00023   2.06986
   R75        2.41211  -0.00073  -0.00070  -0.00127  -0.00109   2.41103
   R76        2.55102   0.00097   0.00139   0.00213   0.00203   2.55306
   R77        4.33787  -0.00061  -0.00555  -0.00467  -0.00695   4.33091
   R78        1.91792  -0.00001   0.00002  -0.00010   0.00000   1.91792
   R79        2.78920  -0.00011   0.00004  -0.00106  -0.00028   2.78892
   R80        2.06899   0.00000   0.00003  -0.00008   0.00001   2.06899
   R81        2.06330   0.00001   0.00002   0.00003   0.00003   2.06333
   R82        2.07173  -0.00005  -0.00023   0.00009  -0.00021   2.07152
   R83        2.07203  -0.00001  -0.00002  -0.00002  -0.00003   2.07201
   R84        2.06860   0.00004   0.00009   0.00015   0.00014   2.06873
   R85        2.06904   0.00008   0.00017   0.00026   0.00025   2.06929
    A1        1.92394   0.00002   0.00024  -0.00010   0.00021   1.92415
    A2        1.93539  -0.00002  -0.00005  -0.00032  -0.00007   1.93532
    A3        1.95300  -0.00002  -0.00012   0.00000  -0.00010   1.95290
    A4        1.88817   0.00001   0.00007   0.00003   0.00005   1.88822
    A5        1.87349   0.00001   0.00000   0.00021  -0.00003   1.87346
    A6        1.88749   0.00001  -0.00013   0.00021  -0.00007   1.88742
    A7        1.98696   0.00012   0.00028   0.00041   0.00025   1.98721
    A8        1.90940  -0.00005  -0.00011   0.00090   0.00017   1.90957
    A9        1.90649  -0.00004  -0.00005  -0.00183  -0.00051   1.90598
   A10        1.88008  -0.00002  -0.00004   0.00110   0.00033   1.88041
   A11        1.91971  -0.00003   0.00001  -0.00082  -0.00019   1.91952
   A12        1.85656   0.00002  -0.00013   0.00029  -0.00006   1.85650
   A13        2.30436   0.00021   0.00025   0.00306   0.00108   2.30544
   A14        2.14686  -0.00008  -0.00038  -0.00222  -0.00098   2.14588
   A15        1.83197  -0.00013   0.00013  -0.00083  -0.00010   1.83187
   A16        1.91587   0.00010  -0.00041   0.00131  -0.00002   1.91585
   A17        2.24262  -0.00020  -0.00014  -0.00243  -0.00087   2.24175
   A18        2.12459   0.00009   0.00053   0.00115   0.00087   2.12546
   A19        1.89581  -0.00014  -0.00025  -0.00059  -0.00045   1.89536
   A20        2.19113   0.00004   0.00008  -0.00016   0.00004   2.19117
   A21        2.19616   0.00010   0.00015   0.00075   0.00039   2.19654
   A22        1.92265   0.00003  -0.00043   0.00155  -0.00001   1.92263
   A23        2.16206  -0.00007   0.00016  -0.00166  -0.00031   2.16175
   A24        2.19847   0.00004   0.00028   0.00008   0.00033   2.19880
   A25        1.85849   0.00015   0.00096  -0.00143   0.00058   1.85907
   A26        2.21985   0.00091   0.00232   0.00920   0.00488   2.22473
   A27        2.20436  -0.00106  -0.00322  -0.00758  -0.00534   2.19903
   A28        1.93563   0.00009   0.00039   0.00077   0.00055   1.93618
   A29        1.93462   0.00002   0.00011   0.00027   0.00019   1.93482
   A30        1.93421  -0.00004  -0.00024  -0.00035  -0.00032   1.93388
   A31        1.88933  -0.00004  -0.00003  -0.00007  -0.00007   1.88925
   A32        1.88558  -0.00004  -0.00021  -0.00056  -0.00038   1.88520
   A33        1.88260   0.00000  -0.00004  -0.00010   0.00001   1.88261
   A34        1.97026  -0.00004  -0.00114  -0.00247  -0.00172   1.96854
   A35        1.91300  -0.00003   0.00064  -0.00249  -0.00021   1.91278
   A36        1.91148   0.00010   0.00028   0.00387   0.00145   1.91293
   A37        1.90061  -0.00005  -0.00032  -0.00149  -0.00081   1.89980
   A38        1.89063   0.00005   0.00048   0.00293   0.00131   1.89194
   A39        1.87537  -0.00002   0.00011  -0.00022   0.00007   1.87544
   A40        1.94219   0.00089  -0.00103   0.00707   0.00134   1.94353
   A41        1.94094  -0.00023  -0.00039  -0.00159  -0.00095   1.93999
   A42        1.90470  -0.00019   0.00149  -0.00141   0.00102   1.90572
   A43        1.90271  -0.00022  -0.00029   0.00024  -0.00027   1.90244
   A44        1.88768  -0.00041   0.00002  -0.00361  -0.00117   1.88651
   A45        1.88395   0.00013   0.00025  -0.00100  -0.00001   1.88393
   A46        2.10417   0.00046   0.00048   0.00476   0.00200   2.10617
   A47        2.04109  -0.00026  -0.00092  -0.00247  -0.00166   2.03943
   A48        2.13732  -0.00018   0.00042  -0.00124  -0.00008   2.13724
   A49        1.82005   0.00044   0.00146   0.00076   0.00154   1.82159
   A50        1.84008   0.00035   0.00446  -0.00361   0.00335   1.84343
   A51        1.93807  -0.00003  -0.00007  -0.00033  -0.00015   1.93792
   A52        1.92251  -0.00002   0.00012  -0.00062  -0.00007   1.92243
   A53        1.94210   0.00000  -0.00009   0.00030   0.00002   1.94211
   A54        1.88582   0.00003   0.00001   0.00046   0.00013   1.88595
   A55        1.89175   0.00001  -0.00003   0.00010   0.00001   1.89176
   A56        1.88170   0.00001   0.00006   0.00012   0.00007   1.88177
   A57        1.97757   0.00022   0.00217   0.00801   0.00450   1.98207
   A58        1.90073   0.00000  -0.00122  -0.00193  -0.00178   1.89895
   A59        1.90735  -0.00014   0.00002  -0.00194  -0.00054   1.90681
   A60        1.90387  -0.00008  -0.00078  -0.00230  -0.00145   1.90241
   A61        1.91290  -0.00004  -0.00003  -0.00194  -0.00060   1.91230
   A62        1.85756   0.00003  -0.00031  -0.00042  -0.00045   1.85712
   A63        2.32114   0.00010   0.00072   0.00667   0.00269   2.32383
   A64        2.13567  -0.00016  -0.00107  -0.00659  -0.00303   2.13263
   A65        1.82621   0.00007   0.00032  -0.00006   0.00032   1.82653
   A66        1.91736  -0.00033  -0.00151  -0.00141  -0.00194   1.91542
   A67        2.24686   0.00030   0.00132   0.00166   0.00182   2.24868
   A68        2.11829   0.00004   0.00014  -0.00007   0.00012   2.11841
   A69        1.90213  -0.00012   0.00026   0.00034   0.00035   1.90248
   A70        2.18841   0.00005  -0.00011  -0.00043  -0.00024   2.18817
   A71        2.19214   0.00008  -0.00024   0.00037  -0.00012   2.19202
   A72        1.91594  -0.00038  -0.00162  -0.00042  -0.00175   1.91420
   A73        2.18750   0.00035   0.00152   0.00125   0.00189   2.18939
   A74        2.17899   0.00003   0.00010  -0.00097  -0.00019   2.17880
   A75        1.86310   0.00077   0.00252   0.00166   0.00302   1.86612
   A76        2.19849  -0.00049  -0.00218   0.00413  -0.00093   2.19756
   A77        2.19575  -0.00027  -0.00137  -0.00364  -0.00249   2.19327
   A78        1.94206   0.00002   0.00005   0.00025   0.00010   1.94216
   A79        1.94043   0.00001  -0.00001   0.00035   0.00008   1.94051
   A80        1.92530  -0.00003  -0.00012  -0.00031  -0.00021   1.92509
   A81        1.89025   0.00000   0.00011  -0.00012   0.00007   1.89032
   A82        1.87705   0.00000  -0.00003  -0.00002  -0.00002   1.87702
   A83        1.88661   0.00000   0.00000  -0.00017  -0.00002   1.88659
   A84        1.95989   0.00087   0.00202   0.00901   0.00478   1.96467
   A85        1.90773  -0.00014  -0.00029  -0.00119  -0.00068   1.90705
   A86        1.90614  -0.00031  -0.00032  -0.00260  -0.00111   1.90503
   A87        1.91180  -0.00031  -0.00098  -0.00158  -0.00147   1.91033
   A88        1.91930  -0.00029  -0.00052  -0.00342  -0.00156   1.91774
   A89        1.85605   0.00013  -0.00002  -0.00077  -0.00025   1.85580
   A90        2.30258   0.00067   0.00089   0.00918   0.00369   2.30626
   A91        2.15335  -0.00080  -0.00253  -0.00990  -0.00552   2.14783
   A92        1.82724   0.00014   0.00165   0.00075   0.00185   1.82909
   A93        1.91481  -0.00136  -0.00596  -0.00443  -0.00729   1.90751
   A94        2.25139   0.00090   0.00369   0.00447   0.00502   2.25641
   A95        2.11699   0.00046   0.00227  -0.00004   0.00224   2.11923
   A96        1.90076   0.00043   0.00197   0.00125   0.00234   1.90310
   A97        2.19047  -0.00005   0.00010  -0.00035   0.00000   2.19047
   A98        2.19186  -0.00037  -0.00204  -0.00085  -0.00229   2.18956
   A99        1.91269  -0.00113  -0.00552  -0.00191  -0.00609   1.90660
   A100       2.19126   0.00090   0.00397   0.00414   0.00520   2.19646
   A101       2.17902   0.00023   0.00165  -0.00228   0.00096   2.17998
   A102       1.86926   0.00193   0.00789   0.00437   0.00920   1.87846
   A103       2.21370   0.00136   0.00347   0.02009   0.00948   2.22318
   A104       2.18595  -0.00322  -0.00995  -0.02219  -0.01668   2.16928
   A105       1.76782   0.00102   0.01084  -0.00008   0.01069   1.77851
   A106       2.10300  -0.00166  -0.01680   0.00874  -0.01420   2.08881
   A107       2.17174   0.00042  -0.00520   0.01774   0.00009   2.17184
   A108       2.09537  -0.00087   0.00106  -0.01678  -0.00426   2.09111
   A109       2.13084  -0.00017  -0.00033  -0.00266  -0.00113   2.12971
   A110       2.11499   0.00038   0.00081   0.00338   0.00182   2.11680
   A111       2.03722  -0.00022  -0.00046  -0.00076  -0.00069   2.03653
   A112       2.29808  -0.00040  -0.00215  -0.00647  -0.00410   2.29399
   A113       2.14462  -0.00049  -0.00169  -0.00270  -0.00249   2.14213
   A114       2.07090   0.00032   0.00124   0.00184   0.00179   2.07269
   A115       2.06734   0.00017   0.00043   0.00097   0.00072   2.06806
   A116       1.98063  -0.00001   0.00042  -0.00028   0.00034   1.98096
   A117       1.90200  -0.00035  -0.00213  -0.00073  -0.00235   1.89965
   A118       1.90229   0.00016   0.00010   0.00038   0.00022   1.90251
   A119       1.82143   0.00045   0.00175   0.00416   0.00300   1.82443
   A120       1.94894  -0.00025  -0.00035  -0.00261  -0.00113   1.94781
   A121       1.90573  -0.00001   0.00018  -0.00083  -0.00007   1.90566
   A122       2.09942   0.00059   0.00156   0.00111   0.00188   2.10130
   A123       2.03123  -0.00028  -0.00030  -0.00201  -0.00090   2.03032
   A124       2.15049  -0.00031  -0.00107  -0.00065  -0.00126   2.14923
   A125       2.07263  -0.00113  -0.00097  -0.01623  -0.00585   2.06678
   A126       2.06373   0.00008   0.00063  -0.00115   0.00028   2.06401
   A127       2.16090  -0.00013  -0.00005  -0.00192  -0.00063   2.16027
   A128       2.03943   0.00006   0.00053  -0.00100   0.00023   2.03966
   A129       1.91444   0.00005   0.00000   0.00081   0.00025   1.91468
   A130       1.89476  -0.00005  -0.00035   0.00026  -0.00028   1.89449
   A131       1.90520   0.00020   0.00108   0.00069   0.00128   1.90649
   A132       1.91104   0.00002   0.00009   0.00039   0.00021   1.91125
   A133       1.92994  -0.00015  -0.00046  -0.00195  -0.00104   1.92890
   A134       1.90807  -0.00007  -0.00036  -0.00018  -0.00041   1.90766
   A135       1.90445  -0.00001   0.00001  -0.00009  -0.00001   1.90444
   A136       1.90413   0.00003   0.00000   0.00050   0.00015   1.90428
   A137       1.97707   0.00007   0.00032   0.00044   0.00045   1.97752
   A138       1.87651   0.00000   0.00003  -0.00004   0.00002   1.87653
   A139       1.89323  -0.00003  -0.00012  -0.00031  -0.00021   1.89302
   A140       1.90583  -0.00006  -0.00025  -0.00052  -0.00041   1.90543
   A141       1.71535   0.00064   0.00337   0.01258   0.00714   1.72248
   A142       1.55878   0.00022  -0.00281   0.00749  -0.00052   1.55826
   A143       1.68186  -0.00032  -0.00298  -0.00235  -0.00379   1.67807
   A144       1.66217  -0.00063  -0.00293  -0.00566  -0.00463   1.65755
   A145       1.72198  -0.00076  -0.00388   0.00586  -0.00213   1.71985
   A146       1.60710  -0.00107  -0.01301  -0.00865  -0.01558   1.59152
   A147       1.48597  -0.00030  -0.00062  -0.00410  -0.00185   1.48412
   A148       1.45110  -0.00004   0.00198  -0.00318   0.00108   1.45219
   A149       1.49055   0.00079   0.00511   0.01026   0.00819   1.49874
   A150       1.58089   0.00016   0.00427  -0.00348   0.00334   1.58424
   A151       1.43937   0.00105   0.01307  -0.00975   0.01017   1.44954
   A152       1.43031   0.00029   0.00034  -0.00097   0.00003   1.43034
   A153       3.18028   0.00139   0.06067  -0.20107   0.00024   3.18051
   A154       3.20132   0.00033   0.00274   0.00847   0.00528   3.20660
   A155       3.37752   0.00001   0.00043   0.00692   0.00251   3.38003
   A156       3.24064  -0.00010  -0.00579   0.00514  -0.00431   3.23633
   A157       3.39167   0.00018  -0.00307   0.04164   0.00957   3.40124
   A158       3.01690   0.00021  -0.00059   0.00592   0.00126   3.01817
   A159       3.07226  -0.00009  -0.00063  -0.01825  -0.00611   3.06615
   A160       3.34579  -0.00179  -0.01758  -0.00052  -0.01777   3.32801
    D1        3.11054   0.00000  -0.00010   0.00261   0.00070   3.11124
    D2        1.00635  -0.00002  -0.00017   0.00027  -0.00003   1.00633
    D3       -1.01938   0.00001   0.00008   0.00044   0.00024  -1.01914
    D4        1.01998  -0.00001  -0.00031   0.00284   0.00054   1.02052
    D5       -1.08421  -0.00003  -0.00038   0.00051  -0.00018  -1.08439
    D6       -3.10994   0.00001  -0.00013   0.00068   0.00008  -3.10986
    D7       -1.08911   0.00001  -0.00003   0.00280   0.00074  -1.08837
    D8        3.08988  -0.00001  -0.00009   0.00047   0.00002   3.08990
    D9        1.06416   0.00003   0.00015   0.00064   0.00028   1.06444
   D10       -2.12494   0.00002   0.00019  -0.01005  -0.00275  -2.12769
   D11        1.01856  -0.00002   0.00015  -0.01461  -0.00418   1.01438
   D12       -0.00438   0.00001   0.00022  -0.00786  -0.00213  -0.00651
   D13        3.13912  -0.00002   0.00018  -0.01242  -0.00356   3.13556
   D14        2.01219   0.00001   0.00004  -0.00733  -0.00212   2.01007
   D15       -1.12750  -0.00002   0.00000  -0.01189  -0.00355  -1.13105
   D16       -3.13973  -0.00011  -0.00302   0.00619  -0.00120  -3.14094
   D17        0.01733  -0.00001  -0.00117   0.00407   0.00005   0.01738
   D18        0.00020  -0.00008  -0.00298   0.01014   0.00004   0.00024
   D19       -3.12592   0.00002  -0.00113   0.00802   0.00129  -3.12462
   D20        3.13961   0.00007   0.00155  -0.00029   0.00149   3.14110
   D21       -0.01587   0.00001   0.00011  -0.00035   0.00002  -0.01585
   D22       -0.00052   0.00004   0.00152  -0.00380   0.00039  -0.00013
   D23        3.12719  -0.00002   0.00008  -0.00387  -0.00108   3.12611
   D24        0.00018   0.00009   0.00337  -0.01285  -0.00046  -0.00027
   D25        3.11009   0.00020   0.00559  -0.00705   0.00354   3.11364
   D26        3.12754  -0.00001   0.00166  -0.01094  -0.00163   3.12591
   D27       -0.04574   0.00011   0.00388  -0.00513   0.00237  -0.04337
   D28        0.00066   0.00001   0.00055  -0.00420  -0.00070  -0.00004
   D29       -3.13738  -0.00011  -0.00253   0.00168  -0.00204  -3.13942
   D30       -3.12699   0.00007   0.00200  -0.00413   0.00078  -3.12622
   D31        0.01815  -0.00004  -0.00109   0.00175  -0.00056   0.01759
   D32       -0.00052  -0.00006  -0.00236   0.01031   0.00071   0.00019
   D33       -3.11079  -0.00022  -0.00469   0.00418  -0.00346  -3.11425
   D34        3.13744   0.00006   0.00080   0.00428   0.00208   3.13951
   D35        0.02716  -0.00010  -0.00153  -0.00186  -0.00209   0.02507
   D36        1.95535  -0.00011   0.00540  -0.09101  -0.02192   1.93343
   D37       -2.60601  -0.00084   0.00110  -0.08388  -0.02408  -2.63009
   D38        0.33139   0.00095   0.01868  -0.08336  -0.00631   0.32508
   D39       -1.11691  -0.00002   0.00602  -0.07277  -0.01581  -1.13272
   D40       -1.22394   0.00006   0.00814  -0.08391  -0.01702  -1.24096
   D41        0.49788  -0.00067   0.00385  -0.07677  -0.01918   0.47870
   D42       -2.84790   0.00112   0.02143  -0.07625  -0.00141  -2.84931
   D43        1.98699   0.00015   0.00877  -0.06566  -0.01092   1.97607
   D44        1.06405   0.00010   0.00067   0.00381   0.00182   1.06587
   D45       -3.09732  -0.00002  -0.00006  -0.00154  -0.00053  -3.09785
   D46       -1.04397  -0.00001   0.00062  -0.00099   0.00028  -1.04370
   D47       -1.03514   0.00007   0.00037   0.00321   0.00142  -1.03373
   D48        1.08668  -0.00006  -0.00036  -0.00214  -0.00093   1.08574
   D49        3.14002  -0.00004   0.00032  -0.00159  -0.00012   3.13990
   D50       -3.12494   0.00008   0.00050   0.00339   0.00149  -3.12345
   D51       -1.00312  -0.00004  -0.00023  -0.00197  -0.00086  -1.00398
   D52        1.05023  -0.00002   0.00045  -0.00142  -0.00005   1.05017
   D53       -1.08316  -0.00023   0.00192  -0.03601  -0.00898  -1.09214
   D54        1.04179  -0.00005   0.00055  -0.03189  -0.00906   1.03274
   D55        3.11822  -0.00015   0.00157  -0.03499  -0.00901   3.10921
   D56        3.07122  -0.00012   0.00209  -0.03013  -0.00699   3.06423
   D57       -1.08701   0.00006   0.00072  -0.02601  -0.00707  -1.09408
   D58        0.98941  -0.00004   0.00175  -0.02911  -0.00702   0.98239
   D59        1.03670  -0.00010   0.00187  -0.03067  -0.00735   1.02935
   D60       -3.12153   0.00008   0.00051  -0.02655  -0.00743  -3.12896
   D61       -1.04511  -0.00002   0.00153  -0.02965  -0.00738  -1.05249
   D62       -0.87143  -0.00014  -0.00483  -0.00204  -0.00548  -0.87691
   D63        2.23365   0.00023  -0.00544   0.02939   0.00340   2.23705
   D64       -3.01846  -0.00029  -0.00345  -0.00488  -0.00498  -3.02344
   D65        0.08662   0.00007  -0.00405   0.02655   0.00390   0.09052
   D66        1.22050  -0.00010  -0.00361  -0.00182  -0.00417   1.21632
   D67       -1.95761   0.00027  -0.00421   0.02961   0.00471  -1.95290
   D68        2.99229   0.00113   0.01035   0.00893   0.01312   3.00541
   D69       -0.11073   0.00074   0.01102  -0.02426   0.00376  -0.10697
   D70       -2.98727  -0.00055   0.01897  -0.13269  -0.02082  -3.00809
   D71        0.11706  -0.00016   0.01835  -0.10047  -0.01173   0.10534
   D72       -0.00108  -0.00002  -0.00740   0.08763   0.01877   0.01769
   D73       -0.10713   0.00063   0.00369   0.05857   0.02123  -0.08590
   D74        2.24705  -0.00004  -0.00063   0.03296   0.00933   2.25638
   D75       -1.04690  -0.00001   0.00069   0.00029   0.00076  -1.04614
   D76        1.07522   0.00003   0.00026   0.00132   0.00063   1.07585
   D77        3.09778  -0.00001  -0.00078  -0.00131  -0.00118   3.09660
   D78       -3.13531  -0.00001   0.00064   0.00033   0.00074  -3.13457
   D79       -1.01319   0.00003   0.00021   0.00136   0.00061  -1.01259
   D80        1.00937  -0.00001  -0.00082  -0.00127  -0.00121   1.00817
   D81        1.06203  -0.00002   0.00055   0.00040   0.00069   1.06272
   D82       -3.09904   0.00002   0.00012   0.00143   0.00056  -3.09849
   D83       -1.07648  -0.00001  -0.00092  -0.00120  -0.00126  -1.07773
   D84       -0.08758   0.00008  -0.00352   0.01107  -0.00021  -0.08779
   D85        3.03109   0.00010  -0.00564   0.01284  -0.00180   3.02929
   D86       -2.20793  -0.00001  -0.00285   0.00982   0.00010  -2.20784
   D87        0.91073   0.00001  -0.00497   0.01159  -0.00149   0.90924
   D88        2.04785   0.00002  -0.00202   0.01271   0.00179   2.04963
   D89       -1.11667   0.00003  -0.00414   0.01448   0.00020  -1.11648
   D90        3.11641   0.00020  -0.00332   0.00784  -0.00098   3.11544
   D91        0.01452  -0.00002  -0.00180   0.00268  -0.00100   0.01353
   D92       -0.00516   0.00019  -0.00145   0.00638   0.00046  -0.00471
   D93       -3.10706  -0.00003   0.00006   0.00122   0.00043  -3.10662
   D94       -3.11615  -0.00015   0.00449  -0.01227   0.00082  -3.11534
   D95       -0.00713  -0.00006   0.00140  -0.00328   0.00042  -0.00671
   D96        0.00811  -0.00013   0.00290  -0.01082  -0.00034   0.00776
   D97        3.11713  -0.00004  -0.00019  -0.00183  -0.00074   3.11640
   D98        0.00033  -0.00018  -0.00053   0.00041  -0.00040  -0.00007
   D99       -2.90928  -0.00020   0.00411  -0.00843   0.00159  -2.90769
   D100       3.10565   0.00002  -0.00188   0.00517  -0.00033   3.10532
   D101       0.19604   0.00001   0.00275  -0.00366   0.00166   0.19770
   D102      -0.00833   0.00003  -0.00338   0.01166   0.00012  -0.00821
   D103       3.09324   0.00004  -0.00352   0.00771  -0.00121   3.09203
   D104      -3.11727  -0.00007  -0.00029   0.00266   0.00052  -3.11675
   D105      -0.01570  -0.00006  -0.00043  -0.00129  -0.00081  -0.01651
   D106       0.00490   0.00009   0.00238  -0.00738   0.00017   0.00507
   D107       2.91498   0.00007  -0.00238   0.00276  -0.00156   2.91342
   D108      -3.09691   0.00008   0.00248  -0.00352   0.00143  -3.09548
   D109      -0.18683   0.00005  -0.00228   0.00662  -0.00030  -0.18713
   D110      -0.47923   0.00040  -0.00774   0.04043   0.00446  -0.47477
   D111      -2.05991   0.00018  -0.00482   0.02998   0.00422  -2.05569
   D112       1.20921  -0.00006  -0.01252   0.03742  -0.00144   1.20777
   D113       2.78706   0.00019  -0.00715   0.03451   0.00320   2.79025
   D114       2.93728   0.00026  -0.00270   0.02900   0.00608   2.94336
   D115       1.35659   0.00005   0.00022   0.01855   0.00584   1.36243
   D116      -1.65747  -0.00019  -0.00747   0.02599   0.00017  -1.65730
   D117      -0.07962   0.00005  -0.00211   0.02308   0.00481  -0.07481
   D118      -1.05725   0.00003  -0.00046   0.00294   0.00043  -1.05683
   D119       3.10053  -0.00007  -0.00036  -0.00023  -0.00042   3.10011
   D120       1.07656   0.00002   0.00001   0.00281   0.00087   1.07743
   D121       1.05135   0.00004  -0.00029   0.00320   0.00064   1.05199
   D122      -1.07405  -0.00006  -0.00019   0.00003  -0.00021  -1.07425
   D123      -3.09802   0.00004   0.00018   0.00306   0.00109  -3.09694
   D124      -3.13909   0.00003  -0.00038   0.00301   0.00053  -3.13855
   D125       1.01870  -0.00007  -0.00028  -0.00016  -0.00032   1.01839
   D126      -1.00527   0.00003   0.00009   0.00288   0.00098  -1.00430
   D127       0.37038  -0.00009   0.00103   0.00079   0.00130   0.37168
   D128      -2.76448  -0.00023  -0.00174  -0.00716  -0.00387  -2.76836
   D129       2.49345   0.00011   0.00133   0.00421   0.00261   2.49606
   D130      -0.64141  -0.00003  -0.00144  -0.00374  -0.00256  -0.64397
   D131      -1.75594  -0.00008   0.00043   0.00039   0.00056  -1.75539
   D132       1.39238  -0.00022  -0.00234  -0.00756  -0.00461   1.38776
   D133      -3.13080  -0.00045  -0.00726  -0.00719  -0.00939  -3.14019
   D134       0.01202  -0.00011  -0.00046  -0.00457  -0.00179   0.01023
   D135       0.00499  -0.00033  -0.00489  -0.00037  -0.00493   0.00006
   D136      -3.13538   0.00000   0.00191   0.00226   0.00267  -3.13271
   D137       3.13004   0.00030   0.00419   0.00945   0.00702   3.13705
   D138       0.00333   0.00012   0.00166   0.00590   0.00343   0.00676
   D139      -0.00638   0.00019   0.00206   0.00329   0.00304  -0.00334
   D140      -3.13309   0.00001  -0.00047  -0.00026  -0.00055  -3.13364
   D141      -0.00178   0.00035   0.00596  -0.00276   0.00509   0.00332
   D142       2.96548   0.00036   0.01335   0.00822   0.01596   2.98144
   D143       3.13870   0.00005  -0.00023  -0.00514  -0.00180   3.13691
   D144      -0.17723   0.00005   0.00716   0.00584   0.00907  -0.16815
   D145       0.00559   0.00002   0.00157  -0.00521  -0.00001   0.00558
   D146      -3.11431  -0.00020  -0.00293  -0.00290  -0.00377  -3.11808
   D147       3.13228   0.00020   0.00413  -0.00166   0.00361   3.13588
   D148       0.01238  -0.00001  -0.00037   0.00066  -0.00016   0.01223
   D149      -0.00235  -0.00022  -0.00454   0.00486  -0.00307  -0.00542
   D150      -2.97313  -0.00079  -0.01349  -0.01120  -0.01672  -2.98984
   D151       3.11773   0.00000  -0.00004   0.00265   0.00071   3.11844
   D152       0.14695  -0.00057  -0.00899  -0.01340  -0.01293   0.13402
   D153      -1.44952  -0.00096  -0.01150  -0.01675  -0.01648  -1.46600
   D154       0.26566  -0.00029  -0.00856  -0.00283  -0.00936   0.25631
   D155       1.73163  -0.00051  -0.00833  -0.00835  -0.01078   1.72084
   D156      -3.11297  -0.00030  -0.00869  -0.01026  -0.01172  -3.12469
   D157       1.48765  -0.00036  -0.00078  -0.00030  -0.00091   1.48674
   D158      -3.08035   0.00030   0.00215   0.01362   0.00621  -3.07414
   D159      -1.61439   0.00009   0.00238   0.00810   0.00479  -1.60960
   D160      -0.17579   0.00030   0.00202   0.00619   0.00385  -0.17194
   D161       0.07871  -0.00121  -0.03285   0.04205  -0.02031   0.05839
   D162      -2.39749  -0.00132  -0.01961   0.00472  -0.01810  -2.41559
   D163       1.72893   0.00011  -0.00524  -0.00843  -0.00781   1.72112
   D164       0.00849  -0.00038  -0.00691  -0.01996  -0.01303  -0.00454
   D165      -1.47779  -0.00008  -0.00638  -0.01567  -0.01112  -1.48891
   D166      -2.90551  -0.00038  -0.00651  -0.01487  -0.01102  -2.91653
   D167      -0.58843   0.00005   0.00687  -0.04669  -0.00707  -0.59550
   D168      -2.30887  -0.00045   0.00520  -0.05821  -0.01229  -2.32116
   D169       2.48804  -0.00014   0.00573  -0.05392  -0.01038   2.47766
   D170       1.06032  -0.00044   0.00561  -0.05313  -0.01029   1.05003
   D171       0.90316   0.00012   0.00148  -0.00699  -0.00062   0.90254
   D172      -2.25706   0.00003   0.00255  -0.00952  -0.00031  -2.25737
   D173       0.07788  -0.00021   0.00075  -0.01211  -0.00288   0.07500
   D174      -3.09146  -0.00026  -0.00013  -0.00734  -0.00234  -3.09380
   D175      -3.04587  -0.00013  -0.00028  -0.00974  -0.00321  -3.04907
   D176       0.06798  -0.00018  -0.00117  -0.00496  -0.00266   0.06532
   D177      -1.15096   0.00003  -0.00104   0.00284  -0.00019  -1.15115
   D178       0.89459   0.00004  -0.00100   0.00303  -0.00010   0.89450
   D179       3.02134   0.00003  -0.00111   0.00301  -0.00021   3.02113
   D180       1.97296  -0.00006  -0.00003   0.00042   0.00010   1.97306
   D181      -2.26467  -0.00005   0.00001   0.00061   0.00019  -2.26448
   D182      -0.13792  -0.00006  -0.00010   0.00059   0.00008  -0.13784
   D183       3.03099   0.00013  -0.00170   0.03850   0.00984   3.04083
   D184       1.29701   0.00086   0.00236   0.03167   0.01186   1.30887
   D185      -1.64582  -0.00096  -0.01512   0.03008  -0.00610  -1.65192
   D186      -0.20921   0.00008  -0.00253   0.02071   0.00369  -0.20552
   D187      -1.44557  -0.00037  -0.00166  -0.00457  -0.00303  -1.44860
   D188       0.57565  -0.00003  -0.00062  -0.00005  -0.00064   0.57501
   D189       2.65392  -0.00016  -0.00159  -0.00126  -0.00197   2.65196
   D190       1.72372  -0.00032  -0.00079  -0.00936  -0.00359   1.72013
   D191      -2.53825   0.00002   0.00025  -0.00483  -0.00120  -2.53945
   D192      -0.45997  -0.00011  -0.00072  -0.00604  -0.00253  -0.46250
   D193       0.69893  -0.00009  -0.00039   0.00878   0.00225   0.70118
   D194      -2.50923  -0.00008   0.00260  -0.01633  -0.00229  -2.51152
   D195      -1.36933   0.00004   0.00086   0.00718   0.00301  -1.36632
   D196       1.70570   0.00006   0.00385  -0.01793  -0.00153   1.70417
   D197       2.85737  -0.00008  -0.00020   0.00703   0.00191   2.85928
   D198      -0.35078  -0.00006   0.00279  -0.01808  -0.00263  -0.35342
   D199       1.00667   0.00033   0.00209   0.00660   0.00407   1.01074
   D200      -2.06364   0.00031  -0.00116   0.03353   0.00891  -2.05473
   D201       0.00100   0.00006   0.00092   0.00939   0.00374   0.00473
   D202      -2.92477  -0.00002  -0.00532   0.03214   0.00432  -2.92045
   D203       3.07388   0.00011   0.00412  -0.01645  -0.00081   3.07307
   D204       0.14812   0.00003  -0.00212   0.00630  -0.00023   0.14789
   D205       2.09138  -0.00013   0.00256  -0.01935  -0.00329   2.08809
   D206      -2.64049   0.00022   0.00046  -0.01039  -0.00271  -2.64320
   D207       0.42025   0.00004   0.00417  -0.01691  -0.00079   0.41947
   D208      -1.17953   0.00006   0.00176  -0.01491  -0.00271  -1.18224
   D209      -2.44595   0.00005   0.00453  -0.01572  -0.00019  -2.44614
   D210      -0.35841   0.00007   0.00443  -0.01461   0.00004  -0.35837
   D211       1.72015   0.00008   0.00441  -0.01427   0.00013   1.72028
   D212       0.90872  -0.00003  -0.00165   0.00675   0.00038   0.90909
   D213       2.99626  -0.00001  -0.00175   0.00787   0.00061   2.99686
   D214      -1.20837   0.00000  -0.00177   0.00820   0.00069  -1.20768
         Item               Value     Threshold  Converged?
 Maximum Force            0.014702     0.000450     NO 
 RMS     Force            0.001042     0.000300     NO 
 Maximum Displacement     0.185278     0.001800     NO 
 RMS     Displacement     0.041738     0.001200     NO 
 Predicted change in Energy=-3.366556D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.136440   -2.442477   -3.556469
      2          6           0       -3.382735   -1.089516   -3.641510
      3          6           0       -2.123428   -1.041990   -2.820478
      4          6           0       -1.713844   -0.203838   -1.793557
      5          7           0       -1.061444   -1.943063   -2.998223
      6          6           0       -0.068594   -1.633037   -2.099881
      7          7           0       -0.433054   -0.581704   -1.353477
      8          6           0       -5.261498   -0.779345   -0.143079
      9          6           0       -5.819598    0.270286    0.842281
     10          6           0       -5.141909    1.653933    0.691818
     11          6           0       -3.650490    1.579590    1.007269
     12          8           0       -3.239108    1.028865    2.082492
     13          8           0       -2.814813    2.084695    0.095212
     14          6           0       -2.350081   -4.165554    2.984492
     15          6           0       -1.055280   -3.795604    3.738852
     16          6           0       -0.232188   -2.742246    3.042459
     17          6           0       -0.352978   -2.098960    1.819288
     18          7           0        0.911652   -2.174730    3.631383
     19          6           0        1.429223   -1.227396    2.781471
     20          7           0        0.683838   -1.162563    1.671045
     21          6           0        4.598757   -4.051664   -1.498595
     22          6           0        5.058649   -2.664715   -1.996059
     23          6           0        4.084749   -1.572188   -1.643173
     24          6           0        3.095088   -1.484173   -0.674035
     25          7           0        4.030787   -0.344111   -2.323834
     26          6           0        3.039189    0.431408   -1.771704
     27          7           0        2.463669   -0.237942   -0.769422
     28          1           0       -5.057418   -2.401662   -4.149878
     29          1           0       -4.407153   -2.674326   -2.520471
     30          1           0       -3.532131   -3.273387   -3.946352
     31          1           0       -4.038948   -0.284728   -3.292977
     32          1           0       -3.153403   -0.868450   -4.694974
     33          1           0       -2.250350    0.618187   -1.343404
     34          1           0       -1.039688   -2.701914   -3.666882
     35          1           0        0.862283   -2.170081   -2.025085
     36          1           0       -4.189710   -0.944463    0.025396
     37          1           0       -5.400002   -0.452122   -1.183432
     38          1           0       -5.776673   -1.741577   -0.021103
     39          1           0       -6.901260    0.385573    0.684460
     40          1           0       -5.672559   -0.077111    1.872304
     41          1           0       -5.272989    2.050401   -0.321404
     42          1           0       -5.604580    2.361198    1.394659
     43          1           0       -2.999349   -3.290331    2.864511
     44          1           0       -2.906664   -4.927521    3.541334
     45          1           0       -2.128917   -4.571572    1.989301
     46          1           0       -1.321055   -3.435878    4.744315
     47          1           0       -0.447824   -4.702201    3.883498
     48          1           0       -1.114196   -2.216485    1.066674
     49          1           0        1.275273   -2.406138    4.547288
     50          1           0        2.280223   -0.600242    2.988874
     51          1           0        4.494349   -4.068437   -0.406903
     52          1           0        3.635307   -4.331941   -1.941130
     53          1           0        5.334066   -4.816505   -1.771849
     54          1           0        5.193485   -2.696888   -3.087210
     55          1           0        6.046545   -2.437482   -1.568915
     56          1           0        2.803940   -2.205577    0.070701
     57          1           0        4.619954   -0.077142   -3.102489
     58          1           0        2.752332    1.416729   -2.099924
     59          8           0       -0.698418    1.334241    1.055050
     60          1           0       -1.120333    0.961766    1.865151
     61          1           0       -1.567078    1.748462    0.516122
     62          6           0        3.065317    2.443563    1.555051
     63          8           0        2.348287    1.407347    1.683854
     64          7           0        2.537900    3.648568    1.178845
     65          6           0        1.101950    3.858634    0.985822
     66          6           0        0.599119    3.418844   -0.397069
     67          8           0        1.038150    2.347405   -0.932876
     68          7           0       -0.374295    4.175668   -0.949276
     69          1           0        0.552717    3.224231    1.693103
     70          1           0        0.865092    4.909202    1.185666
     71          1           0        3.162802    4.435132    1.050299
     72          1           0       -0.709753    4.980718   -0.430219
     73          6           0       -1.162497    3.766465   -2.127992
     74          1           0       -1.317401    4.627972   -2.785667
     75          1           0       -0.609034    2.993112   -2.664437
     76          1           0       -2.124331    3.359044   -1.795514
     77          6           0        4.557641    2.410020    1.836073
     78          1           0        4.717753    2.218919    2.903814
     79          1           0        5.008128    1.580478    1.281684
     80          1           0        5.069621    3.340625    1.569758
     81         29           0        0.777036    0.373824    0.202570
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0981624      0.0736128      0.0670391
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5220.5954123284 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34236 LenP2D=  124842.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999962   -0.002030   -0.003952    0.007559 Ang=  -1.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7516 S= 0.5008
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47527955     A.U. after   20 cycles
            NFock= 20  Conv=0.27D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5008
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7517,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34236 LenP2D=  124842.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000074039    0.000032558    0.000032082
      3        6           0.000016620    0.000151440    0.000050006
      4        6           0.000201394    0.000735951    0.000536298
      5        7          -0.000320797    0.000305088    0.000329657
      6        6           0.000152524   -0.000218667   -0.000414699
      7        7          -0.001542782   -0.000935571    0.001435017
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000087122   -0.000051794    0.000143759
     10        6           0.000158888    0.000098048    0.000019042
     11        6          -0.000934377   -0.000487248   -0.001193885
     12        8           0.000499842   -0.000133296    0.000691416
     13        8           0.002187110    0.000373250   -0.000811204
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000011355   -0.000095980   -0.000098916
     16        6          -0.000085434    0.000145315    0.000086648
     17        6           0.000209213   -0.000166251   -0.000405825
     18        7          -0.000246588    0.000304519   -0.000312681
     19        6          -0.000168231    0.000149093    0.000107075
     20        7           0.000141836   -0.000531838   -0.000072985
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000104645   -0.000091266    0.000087250
     23        6          -0.000161310    0.000289861    0.000240187
     24        6           0.001444036   -0.001626658    0.000288108
     25        7           0.000564227    0.000296591   -0.000272653
     26        6           0.000920939    0.000061911    0.000177518
     27        7          -0.007337299    0.001338269   -0.003697922
     28        1           0.000047237   -0.000015301   -0.000028328
     29        1          -0.000003462    0.000003080   -0.000046481
     30        1          -0.000004671   -0.000013886   -0.000012319
     31        1          -0.000012261    0.000051820   -0.000003991
     32        1          -0.000011158   -0.000003727    0.000018049
     33        1           0.000098341   -0.000037080    0.000302174
     34        1           0.000002088    0.000013102   -0.000010737
     35        1          -0.000078535    0.000146457    0.000106337
     36        1           0.000004769    0.000074029    0.000028888
     37        1          -0.000014616    0.000037402    0.000018194
     38        1           0.000016658    0.000048803    0.000050266
     39        1          -0.000005370    0.000029629   -0.000046968
     40        1          -0.000043915    0.000003931    0.000010103
     41        1           0.000050941   -0.000031663    0.000001910
     42        1           0.000067836   -0.000011716   -0.000065928
     43        1           0.000017725   -0.000026399    0.000017509
     44        1           0.000074039   -0.000013511   -0.000038949
     45        1          -0.000017924   -0.000012117    0.000025760
     46        1           0.000066134   -0.000028607   -0.000049448
     47        1           0.000015154    0.000027797    0.000055461
     48        1           0.000047046    0.000018248    0.000024623
     49        1          -0.000042483    0.000051823   -0.000012587
     50        1          -0.000071317   -0.000026714    0.000036863
     51        1          -0.000035341    0.000022742   -0.000015808
     52        1          -0.000016346    0.000057731   -0.000035528
     53        1           0.000006722   -0.000014595    0.000018856
     54        1           0.000009561   -0.000002501    0.000041603
     55        1           0.000028556   -0.000099174   -0.000016852
     56        1          -0.000224605   -0.000153176    0.000218304
     57        1           0.000066771    0.000107349    0.000050225
     58        1          -0.000250597    0.000448268   -0.000099317
     59        8           0.003853436    0.002904755   -0.000251410
     60        1           0.000025017    0.000766253    0.000683403
     61        1          -0.004008022   -0.000858702    0.001600054
     62        6          -0.000197519    0.001357542   -0.000172689
     63        8           0.001941197   -0.001897432   -0.001958131
     64        7          -0.000000475   -0.000752268    0.000252086
     65        6           0.000061260    0.000028510    0.000130508
     66        6          -0.000235477    0.000475994   -0.000365595
     67        8          -0.000030437   -0.001540956    0.000729896
     68        7          -0.000478979    0.000078770   -0.000144285
     69        1           0.000027078    0.000001703   -0.000037068
     70        1          -0.000118899    0.000029553   -0.000009266
     71        1          -0.000009794    0.000040352    0.000018520
     72        1           0.000094309   -0.000041703    0.000038904
     73        6           0.000213278   -0.000203420    0.000165522
     74        1           0.000049036   -0.000026363    0.000049612
     75        1          -0.000055736    0.000041559   -0.000016396
     76        1           0.000136697   -0.000046073   -0.000008920
     77        6           0.000064639   -0.000187155    0.000091657
     78        1           0.000003880   -0.000002262   -0.000000073
     79        1           0.000057004   -0.000009435   -0.000022611
     80        1           0.000009602    0.000012776    0.000025101
     81       29           0.003010846   -0.000390608    0.001764273
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007337299 RMS     0.000828022

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005355407 RMS     0.000473390
 Search for a local minimum.
 Step number   3 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3
 DE= -2.91D-03 DEPred=-3.37D-03 R= 8.64D-01
 TightC=F SS=  1.41D+00  RLast= 2.10D-01 DXNew= 5.0454D-01 6.2906D-01
 Trust test= 8.64D-01 RLast= 2.10D-01 DXMaxT set to 5.05D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00261
     Eigenvalues ---    0.00344   0.00399   0.00484   0.00527   0.00533
     Eigenvalues ---    0.00687   0.00690   0.00726   0.00766   0.00849
     Eigenvalues ---    0.01088   0.01114   0.01233   0.01283   0.01297
     Eigenvalues ---    0.01366   0.01368   0.01373   0.01406   0.01440
     Eigenvalues ---    0.01504   0.01569   0.01633   0.01815   0.01824
     Eigenvalues ---    0.01832   0.01835   0.01904   0.01927   0.01943
     Eigenvalues ---    0.02075   0.02109   0.02125   0.02250   0.02271
     Eigenvalues ---    0.02272   0.02276   0.02362   0.02493   0.02780
     Eigenvalues ---    0.02984   0.03171   0.03405   0.03530   0.03715
     Eigenvalues ---    0.03880   0.04026   0.04112   0.04370   0.04748
     Eigenvalues ---    0.04844   0.05210   0.05284   0.05347   0.05372
     Eigenvalues ---    0.05380   0.05395   0.05409   0.05436   0.05442
     Eigenvalues ---    0.05472   0.05512   0.05513   0.05535   0.05859
     Eigenvalues ---    0.06413   0.06725   0.06857   0.06893   0.07254
     Eigenvalues ---    0.07367   0.07466   0.07472   0.07638   0.08252
     Eigenvalues ---    0.08261   0.08914   0.09091   0.09313   0.09326
     Eigenvalues ---    0.09384   0.09518   0.09597   0.09994   0.10146
     Eigenvalues ---    0.11097   0.11600   0.11818   0.12331   0.12779
     Eigenvalues ---    0.12931   0.12956   0.13021   0.13411   0.14056
     Eigenvalues ---    0.15526   0.15781   0.15975   0.15982   0.15989
     Eigenvalues ---    0.15993   0.15996   0.15997   0.15997   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16030
     Eigenvalues ---    0.16112   0.17136   0.17558   0.20154   0.21041
     Eigenvalues ---    0.21517   0.21575   0.21832   0.22058   0.22158
     Eigenvalues ---    0.22430   0.22735   0.22802   0.22953   0.23424
     Eigenvalues ---    0.23461   0.24277   0.24476   0.24665   0.24831
     Eigenvalues ---    0.24881   0.24967   0.25004   0.25112   0.27163
     Eigenvalues ---    0.27673   0.27964   0.27978   0.28102   0.28195
     Eigenvalues ---    0.29427   0.30555   0.31410   0.31520   0.31677
     Eigenvalues ---    0.32582   0.33593   0.33625   0.33640   0.33682
     Eigenvalues ---    0.33692   0.33746   0.33758   0.33759   0.33803
     Eigenvalues ---    0.33856   0.33949   0.33972   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34087   0.34093
     Eigenvalues ---    0.34100   0.34123   0.34164   0.34173   0.34173
     Eigenvalues ---    0.34213   0.34225   0.34258   0.34259   0.34283
     Eigenvalues ---    0.34600   0.34944   0.35039   0.35906   0.36287
     Eigenvalues ---    0.36304   0.36313   0.36317   0.36365   0.39050
     Eigenvalues ---    0.39480   0.39731   0.42369   0.42512   0.42709
     Eigenvalues ---    0.45063   0.45160   0.45223   0.45491   0.45593
     Eigenvalues ---    0.45606   0.45612   0.45699   0.48689   0.48726
     Eigenvalues ---    0.48838   0.49020   0.49201   0.54766   0.54963
     Eigenvalues ---    0.55106   0.55566   0.55797   0.71185   0.71272
     Eigenvalues ---    0.744431000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-1.56114834D-03 EMin= 2.29996672D-03
 Quartic linear search produced a step of  0.37365.
 Iteration  1 RMS(Cart)=  0.07631944 RMS(Int)=  0.00169535
 Iteration  2 RMS(Cart)=  0.00368908 RMS(Int)=  0.00012262
 New curvilinear step failed, DQL= 4.54D-05 SP=-7.00D-02.
 ITry= 1 IFail=1 DXMaxC= 5.51D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06950554 RMS(Int)=  0.00139855
 Iteration  2 RMS(Cart)=  0.00304952 RMS(Int)=  0.00010158
 New curvilinear step failed, DQL= 3.07D-05 SP=-8.87D-02.
 ITry= 2 IFail=1 DXMaxC= 5.03D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06268845 RMS(Int)=  0.00113016
 Iteration  2 RMS(Cart)=  0.00247452 RMS(Int)=  0.00008285
 New curvilinear step failed, DQL= 1.99D-05 SP=-1.06D-01.
 ITry= 3 IFail=1 DXMaxC= 4.54D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05588488 RMS(Int)=  0.00089061
 Iteration  2 RMS(Cart)=  0.00196318 RMS(Int)=  0.00006646
 New curvilinear step failed, DQL= 1.23D-05 SP=-1.23D-01.
 ITry= 4 IFail=1 DXMaxC= 4.05D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04911873 RMS(Int)=  0.00068030
 Iteration  2 RMS(Cart)=  0.00151469 RMS(Int)=  0.00005243
 New curvilinear step failed, DQL= 7.21D-06 SP=-1.38D-01.
 ITry= 5 IFail=1 DXMaxC= 3.56D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04242661 RMS(Int)=  0.00049953
 Iteration  2 RMS(Cart)=  0.00112834 RMS(Int)=  0.00004082
 New curvilinear step failed, DQL= 3.92D-06 SP=-1.50D-01.
 ITry= 6 IFail=1 DXMaxC= 3.06D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03586907 RMS(Int)=  0.00034851
 Iteration  2 RMS(Cart)=  0.00080360 RMS(Int)=  0.00003166
 New curvilinear step failed, DQL= 1.94D-06 SP=-1.55D-01.
 ITry= 7 IFail=1 DXMaxC= 2.56D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02955512 RMS(Int)=  0.00022730
 Iteration  2 RMS(Cart)=  0.00053944 RMS(Int)=  0.00002495
 New curvilinear step failed, DQL= 8.55D-07 SP=-1.48D-01.
 ITry= 8 IFail=1 DXMaxC= 2.06D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02369967 RMS(Int)=  0.00013566
 Iteration  2 RMS(Cart)=  0.00033518 RMS(Int)=  0.00002048
 New curvilinear step failed, DQL= 3.28D-07 SP=-1.22D-01.
 ITry= 9 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01875571 RMS(Int)=  0.00007276
 Iteration  2 RMS(Cart)=  0.00019001 RMS(Int)=  0.00001774
 New curvilinear step failed, DQL= 2.65D-06 SP=-3.38D-03.
 ITry=10 IFail=1 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01541615 RMS(Int)=  0.01192747 XScale=  5.00091426
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01541204 RMS(Int)=  0.00895372 XScale=  2.49998917
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01539817 RMS(Int)=  0.00599689 XScale=  1.66607592
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01537174 RMS(Int)=  0.00308734 XScale=  1.24928034
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01533612 RMS(Int)=  0.00062323 XScale=  0.99952532
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00135501 RMS(Int)=  0.00012105 XScale=  0.99921488
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00002445 RMS(Int)=  0.00012025 XScale=  0.99936449
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00002439 RMS(Int)=  0.00011958 XScale=  0.99951482
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00002430 RMS(Int)=  0.00011905 XScale=  0.99966598
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00002417 RMS(Int)=  0.00011866 XScale=  0.99981818
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00002398 RMS(Int)=  0.00011845 XScale=  0.99997175
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000253 RMS(Int)=  0.00011844 XScale=  0.99997178
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001397 RMS(Int)=  0.00001130 XScale=  5.10450809
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001396 RMS(Int)=  0.00000869 XScale=  2.55305368
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001393 RMS(Int)=  0.00000619 XScale=  1.70259320
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001389 RMS(Int)=  0.00000400 XScale=  1.27737759
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001382 RMS(Int)=  0.00000291 XScale=  1.02223251
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000039 RMS(Int)=  0.00000291 XScale=  1.02230974
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69435   0.00007   0.00000   0.00000  -0.00001  -7.69436
    Y1        4.79988   0.00016   0.00000   0.00000   0.00000   4.79988
    Z1        6.72644   0.00030   0.00000   0.00000   0.00001   6.72645
    X8       -9.88380  -0.00007   0.00000   0.00000   0.00000  -9.88379
    Y8        1.69836  -0.00004   0.00000   0.00000   0.00000   1.69835
    Z8        0.27726  -0.00015   0.00000   0.00000  -0.00001   0.27726
   X14       -4.28474  -0.00003   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833   0.00006   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63736  -0.00001   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522   0.00004   0.00000   0.00000   0.00000   8.85522
   Y21        7.56514   0.00019   0.00000   0.00000   0.00000   7.56514
   Z21        2.81229  -0.00010   0.00000   0.00000   0.00000   2.81229
    R1        2.93109  -0.00013   0.00020  -0.00109  -0.00095   2.93014
    R2        2.07182  -0.00005   0.00006  -0.00019  -0.00013   2.07169
    R3        2.07038   0.00005  -0.00001   0.00016   0.00015   2.07053
    R4        2.07664  -0.00002   0.00001  -0.00005  -0.00004   2.07660
    R5        2.84227  -0.00021   0.00017  -0.00147  -0.00153   2.84074
    R6        2.06990  -0.00003   0.00005  -0.00012  -0.00007   2.06983
    R7        2.07977   0.00002   0.00003   0.00006   0.00009   2.07986
    R8        2.62177  -0.00024   0.00026  -0.00042  -0.00028   2.62149
    R9        2.65326  -0.00022  -0.00023  -0.00101  -0.00128   2.65197
   R10        2.65698  -0.00014  -0.00040  -0.00032  -0.00082   2.65616
   R11        2.04073  -0.00015  -0.00043  -0.00051  -0.00094   2.03979
   R12        2.59718   0.00043   0.00057   0.00066   0.00113   2.59830
   R13        1.91174   0.00000   0.00001   0.00001   0.00001   1.91175
   R14        2.53199   0.00029  -0.00062   0.00077   0.00012   2.53211
   R15        2.03577  -0.00001  -0.00009  -0.00001  -0.00010   2.03567
   R16        4.13959   0.00223  -0.00197   0.03483   0.03264   4.17224
   R17        2.91786   0.00032  -0.00030   0.00132   0.00109   2.91895
   R18        2.07386   0.00001   0.00003   0.00008   0.00011   2.07398
   R19        2.07749   0.00001  -0.00002   0.00002   0.00000   2.07749
   R20        2.07541   0.00003  -0.00009   0.00010   0.00001   2.07542
   R21        2.92534   0.00015  -0.00029   0.00129   0.00099   2.92633
   R22        2.07714   0.00000  -0.00007  -0.00001  -0.00007   2.07707
   R23        2.07289  -0.00001  -0.00001  -0.00006  -0.00006   2.07283
   R24        2.88415  -0.00016  -0.00014  -0.00071  -0.00078   2.88337
   R25        2.07094   0.00001  -0.00008   0.00004  -0.00005   2.07090
   R26        2.07721   0.00002  -0.00005   0.00009   0.00004   2.07726
   R27        2.41163  -0.00044   0.00009  -0.00124  -0.00106   2.41057
   R28        2.52499   0.00024   0.00017   0.00089   0.00095   2.52593
   R29        4.02691  -0.00011  -0.00474  -0.00597  -0.01063   4.01629
   R30        2.56826  -0.00208  -0.00709  -0.01476  -0.02184   2.54643
   R31        2.91682  -0.00011   0.00020  -0.00046  -0.00024   2.91658
   R32        2.07178   0.00001   0.00001   0.00004   0.00005   2.07183
   R33        2.07048  -0.00003   0.00003  -0.00010  -0.00007   2.07041
   R34        2.07368   0.00002   0.00002   0.00006   0.00008   2.07377
   R35        2.84842  -0.00022   0.00059  -0.00154  -0.00089   2.84753
   R36        2.07955   0.00004   0.00004   0.00015   0.00019   2.07974
   R37        2.08028   0.00002   0.00002   0.00010   0.00012   2.08040
   R38        2.62159   0.00002   0.00045  -0.00067  -0.00016   2.62143
   R39        2.65725  -0.00033   0.00019  -0.00097  -0.00079   2.65646
   R40        2.65492  -0.00003  -0.00034  -0.00054  -0.00081   2.65411
   R41        2.03503  -0.00001  -0.00004  -0.00005  -0.00009   2.03494
   R42        2.59634   0.00032   0.00034   0.00118   0.00150   2.59784
   R43        1.91288   0.00001   0.00003   0.00002   0.00005   1.91292
   R44        2.53029   0.00005  -0.00054   0.00030  -0.00024   2.53005
   R45        2.03577  -0.00005  -0.00006  -0.00017  -0.00023   2.03554
   R46        4.02010   0.00024  -0.01207   0.00672  -0.00530   4.01480
   R47        2.91692  -0.00010  -0.00038  -0.00023  -0.00063   2.91629
   R48        2.07265   0.00002   0.00002   0.00009   0.00011   2.07277
   R49        2.07236   0.00002   0.00000   0.00006   0.00006   2.07242
   R50        2.07038   0.00000  -0.00005  -0.00001  -0.00006   2.07032
   R51        2.84504  -0.00015   0.00022  -0.00097  -0.00080   2.84424
   R52        2.07855   0.00004   0.00001   0.00018   0.00018   2.07873
   R53        2.07872   0.00005   0.00000   0.00022   0.00023   2.07895
   R54        2.62284   0.00013   0.00025  -0.00008   0.00018   2.62302
   R55        2.65531  -0.00086   0.00043  -0.00265  -0.00226   2.65304
   R56        2.64621  -0.00034  -0.00063  -0.00138  -0.00202   2.64419
   R57        2.03514  -0.00020  -0.00023  -0.00072  -0.00095   2.03419
   R58        2.59763   0.00018  -0.00105   0.00095  -0.00015   2.59748
   R59        1.91292   0.00005   0.00000   0.00015   0.00015   1.91307
   R60        2.52391   0.00057  -0.00084   0.00153   0.00071   2.52462
   R61        2.03606  -0.00037  -0.00013  -0.00140  -0.00153   2.03453
   R62        3.85604  -0.00536  -0.05245  -0.05319  -0.10567   3.75037
   R63        1.86405  -0.00039   0.00075  -0.00101  -0.00028   1.86377
   R64        2.08435   0.00227   0.00257   0.00968   0.01226   2.09661
   R65        3.69638  -0.00320  -0.03928  -0.02079  -0.06009   3.63628
   R66        2.39367  -0.00058  -0.00073  -0.00103  -0.00177   2.39190
   R67        2.58536   0.00072   0.00057   0.00194   0.00252   2.58788
   R68        2.87035   0.00011   0.00048   0.00044   0.00092   2.87127
   R69        4.52399   0.00275   0.00794   0.05500   0.06294   4.58693
   R70        2.76659   0.00020  -0.00051   0.00103   0.00052   2.76711
   R71        1.91386  -0.00004  -0.00007  -0.00010  -0.00017   1.91370
   R72        2.90222   0.00001   0.00003   0.00020   0.00023   2.90245
   R73        2.07386   0.00001  -0.00007   0.00008   0.00000   2.07386
   R74        2.06986   0.00000   0.00009  -0.00002   0.00007   2.06993
   R75        2.41103  -0.00009  -0.00041  -0.00013  -0.00054   2.41049
   R76        2.55306   0.00017   0.00076   0.00034   0.00110   2.55415
   R77        4.33091   0.00134  -0.00260   0.02630   0.02370   4.35461
   R78        1.91792  -0.00002   0.00000  -0.00006  -0.00006   1.91785
   R79        2.78892  -0.00010  -0.00010  -0.00039  -0.00049   2.78842
   R80        2.06899   0.00004   0.00000   0.00017   0.00017   2.06916
   R81        2.06333  -0.00001   0.00001  -0.00003  -0.00002   2.06330
   R82        2.07152  -0.00013  -0.00008  -0.00052  -0.00060   2.07092
   R83        2.07201   0.00000  -0.00001   0.00000  -0.00001   2.07200
   R84        2.06873   0.00001   0.00005   0.00002   0.00007   2.06880
   R85        2.06929   0.00000   0.00009  -0.00002   0.00008   2.06937
    A1        1.92415  -0.00002   0.00008  -0.00020  -0.00013   1.92402
    A2        1.93532  -0.00001  -0.00003  -0.00008  -0.00011   1.93521
    A3        1.95290   0.00000  -0.00004   0.00007   0.00003   1.95294
    A4        1.88822   0.00001   0.00002   0.00005   0.00007   1.88830
    A5        1.87346   0.00001  -0.00001   0.00012   0.00011   1.87357
    A6        1.88742   0.00000  -0.00003   0.00006   0.00003   1.88745
    A7        1.98721  -0.00033   0.00010  -0.00372  -0.00407   1.98314
    A8        1.90957  -0.00011   0.00006  -0.00174  -0.00160   1.90797
    A9        1.90598   0.00025  -0.00019   0.00290   0.00288   1.90886
   A10        1.88041   0.00012   0.00013  -0.00021   0.00004   1.88045
   A11        1.91952   0.00011  -0.00007   0.00223   0.00231   1.92183
   A12        1.85650  -0.00003  -0.00002   0.00074   0.00066   1.85715
   A13        2.30544  -0.00043   0.00040  -0.00079  -0.00037   2.30507
   A14        2.14588   0.00039  -0.00037   0.00040  -0.00007   2.14581
   A15        1.83187   0.00004  -0.00004   0.00039   0.00042   1.83229
   A16        1.91585   0.00049  -0.00001   0.00175   0.00164   1.91749
   A17        2.24175  -0.00035  -0.00032  -0.00183  -0.00212   2.23963
   A18        2.12546  -0.00013   0.00032  -0.00005   0.00031   2.12577
   A19        1.89536  -0.00026  -0.00017  -0.00164  -0.00185   1.89351
   A20        2.19117   0.00014   0.00002   0.00087   0.00090   2.19207
   A21        2.19654   0.00012   0.00014   0.00071   0.00086   2.19741
   A22        1.92263   0.00026   0.00000   0.00232   0.00227   1.92490
   A23        2.16175  -0.00032  -0.00012  -0.00280  -0.00293   2.15882
   A24        2.19880   0.00006   0.00012   0.00051   0.00061   2.19940
   A25        1.85907  -0.00052   0.00021  -0.00281  -0.00255   1.85652
   A26        2.22473   0.00103   0.00182   0.00888   0.01069   2.23542
   A27        2.19903  -0.00050  -0.00199  -0.00565  -0.00783   2.19120
   A28        1.93618   0.00009   0.00021   0.00079   0.00100   1.93718
   A29        1.93482   0.00001   0.00007   0.00009   0.00016   1.93497
   A30        1.93388   0.00006  -0.00012   0.00047   0.00035   1.93423
   A31        1.88925  -0.00003  -0.00003  -0.00010  -0.00013   1.88912
   A32        1.88520  -0.00008  -0.00014  -0.00061  -0.00075   1.88444
   A33        1.88261  -0.00006   0.00000  -0.00070  -0.00070   1.88191
   A34        1.96854  -0.00002  -0.00064   0.00202   0.00129   1.96983
   A35        1.91278  -0.00003  -0.00008  -0.00001  -0.00012   1.91267
   A36        1.91293   0.00004   0.00054  -0.00085  -0.00023   1.91270
   A37        1.89980   0.00002  -0.00030   0.00031   0.00003   1.89983
   A38        1.89194   0.00002   0.00049  -0.00053  -0.00002   1.89193
   A39        1.87544  -0.00003   0.00003  -0.00109  -0.00107   1.87436
   A40        1.94353   0.00027   0.00050   0.00139   0.00211   1.94564
   A41        1.93999  -0.00023  -0.00036  -0.00048  -0.00101   1.93898
   A42        1.90572   0.00016   0.00038   0.00079   0.00122   1.90694
   A43        1.90244  -0.00007  -0.00010  -0.00117  -0.00129   1.90115
   A44        1.88651  -0.00018  -0.00044  -0.00079  -0.00134   1.88517
   A45        1.88393   0.00005   0.00000   0.00022   0.00024   1.88418
   A46        2.10617   0.00067   0.00075   0.00195   0.00305   2.10922
   A47        2.03943  -0.00029  -0.00062   0.00007  -0.00068   2.03875
   A48        2.13724  -0.00039  -0.00003  -0.00271  -0.00323   2.13400
   A49        1.82159   0.00037   0.00058   0.00178   0.00181   1.82340
   A50        1.84343   0.00023   0.00125   0.00329   0.00423   1.84766
   A51        1.93792  -0.00001  -0.00005  -0.00011  -0.00017   1.93775
   A52        1.92243  -0.00011  -0.00003  -0.00102  -0.00104   1.92139
   A53        1.94211   0.00005   0.00001   0.00048   0.00049   1.94261
   A54        1.88595   0.00006   0.00005   0.00048   0.00053   1.88648
   A55        1.89176  -0.00002   0.00000  -0.00011  -0.00010   1.89166
   A56        1.88177   0.00004   0.00003   0.00030   0.00032   1.88209
   A57        1.98207  -0.00010   0.00168  -0.00296  -0.00115   1.98091
   A58        1.89895   0.00005  -0.00066   0.00076   0.00006   1.89901
   A59        1.90681   0.00004  -0.00020   0.00113   0.00089   1.90770
   A60        1.90241  -0.00001  -0.00054  -0.00002  -0.00060   1.90182
   A61        1.91230   0.00002  -0.00022   0.00043   0.00017   1.91247
   A62        1.85712  -0.00001  -0.00017   0.00089   0.00074   1.85785
   A63        2.32383   0.00022   0.00100  -0.00051   0.00060   2.32443
   A64        2.13263  -0.00023  -0.00113   0.00061  -0.00062   2.13201
   A65        1.82653   0.00001   0.00012  -0.00016  -0.00006   1.82646
   A66        1.91542   0.00026  -0.00073   0.00193   0.00120   1.91662
   A67        2.24868  -0.00011   0.00068  -0.00093  -0.00025   2.24842
   A68        2.11841  -0.00015   0.00005  -0.00113  -0.00109   2.11733
   A69        1.90248  -0.00013   0.00013  -0.00101  -0.00086   1.90162
   A70        2.18817   0.00000  -0.00009  -0.00012  -0.00022   2.18795
   A71        2.19202   0.00013  -0.00005   0.00100   0.00094   2.19296
   A72        1.91420   0.00021  -0.00065   0.00145   0.00083   1.91502
   A73        2.18939  -0.00005   0.00071  -0.00043   0.00027   2.18966
   A74        2.17880  -0.00016  -0.00007  -0.00111  -0.00120   2.17760
   A75        1.86612  -0.00035   0.00113  -0.00224  -0.00114   1.86498
   A76        2.19756   0.00003  -0.00035  -0.00298  -0.00323   2.19433
   A77        2.19327   0.00031  -0.00093   0.00362   0.00259   2.19586
   A78        1.94216   0.00003   0.00004   0.00028   0.00031   1.94247
   A79        1.94051   0.00009   0.00003   0.00081   0.00084   1.94135
   A80        1.92509  -0.00005  -0.00008  -0.00046  -0.00054   1.92455
   A81        1.89032  -0.00006   0.00003  -0.00053  -0.00050   1.88982
   A82        1.87702   0.00001  -0.00001   0.00006   0.00005   1.87707
   A83        1.88659  -0.00002  -0.00001  -0.00020  -0.00020   1.88638
   A84        1.96467  -0.00007   0.00179  -0.00219  -0.00049   1.96418
   A85        1.90705  -0.00001  -0.00025  -0.00054  -0.00081   1.90624
   A86        1.90503   0.00011  -0.00041   0.00231   0.00196   1.90699
   A87        1.91033   0.00003  -0.00055   0.00005  -0.00047   1.90986
   A88        1.91774  -0.00005  -0.00058   0.00004  -0.00051   1.91723
   A89        1.85580  -0.00001  -0.00009   0.00048   0.00038   1.85618
   A90        2.30626   0.00052   0.00138   0.00194   0.00334   2.30960
   A91        2.14783  -0.00036  -0.00206  -0.00043  -0.00252   2.14531
   A92        1.82909  -0.00016   0.00069  -0.00151  -0.00082   1.82827
   A93        1.90751   0.00088  -0.00272   0.00550   0.00268   1.91019
   A94        2.25641  -0.00026   0.00187  -0.00121   0.00064   2.25704
   A95        2.11923  -0.00062   0.00084  -0.00413  -0.00333   2.11591
   A96        1.90310  -0.00020   0.00088  -0.00170  -0.00089   1.90221
   A97        2.19047  -0.00002   0.00000  -0.00038  -0.00038   2.19009
   A98        2.18956   0.00022  -0.00086   0.00195   0.00109   2.19065
   A99        1.90660   0.00067  -0.00228   0.00453   0.00227   1.90887
   A100       2.19646  -0.00009   0.00194  -0.00039   0.00153   2.19800
   A101       2.17998  -0.00058   0.00036  -0.00425  -0.00390   2.17607
   A102       1.87846  -0.00120   0.00344  -0.00682  -0.00342   1.87504
   A103       2.22318   0.00147   0.00354   0.00694   0.01048   2.23366
   A104       2.16928  -0.00021  -0.00623   0.00238  -0.00406   2.16522
   A105       1.77851  -0.00024   0.00400  -0.00220   0.00179   1.78030
   A106       2.08881  -0.00140  -0.00531  -0.01530  -0.02101   2.06780
   A107       2.17184   0.00164   0.00004   0.02015   0.02046   2.19230
   A108       2.09111   0.00009  -0.00159   0.00411   0.00169   2.09281
   A109       2.12971  -0.00001  -0.00042  -0.00096  -0.00138   2.12833
   A110       2.11680   0.00034   0.00068   0.00225   0.00294   2.11974
   A111       2.03653  -0.00033  -0.00026  -0.00130  -0.00155   2.03498
   A112       2.29399  -0.00036  -0.00153  -0.00500  -0.00652   2.28747
   A113       2.14213   0.00007  -0.00093   0.00016  -0.00077   2.14136
   A114       2.07269  -0.00005   0.00067  -0.00027   0.00039   2.07308
   A115       2.06806  -0.00002   0.00027   0.00007   0.00034   2.06840
   A116       1.98096  -0.00001   0.00013   0.00055   0.00065   1.98161
   A117       1.89965   0.00000  -0.00088   0.00114   0.00027   1.89992
   A118       1.90251   0.00006   0.00008  -0.00027  -0.00018   1.90233
   A119       1.82443   0.00019   0.00112   0.00143   0.00256   1.82699
   A120       1.94781  -0.00020  -0.00042  -0.00211  -0.00253   1.94528
   A121       1.90566  -0.00004  -0.00003  -0.00064  -0.00067   1.90500
   A122       2.10130   0.00022   0.00070   0.00049   0.00113   2.10243
   A123       2.03032  -0.00014  -0.00034   0.00005  -0.00033   2.02999
   A124       2.14923  -0.00006  -0.00047   0.00075   0.00023   2.14946
   A125       2.06678  -0.00022  -0.00218  -0.00300  -0.00517   2.06161
   A126       2.06401  -0.00007   0.00011   0.00071   0.00077   2.06478
   A127       2.16027   0.00008  -0.00023   0.00122   0.00094   2.16121
   A128       2.03966   0.00003   0.00009   0.00134   0.00138   2.04104
   A129       1.91468   0.00001   0.00009   0.00018   0.00027   1.91495
   A130       1.89449   0.00005  -0.00010   0.00045   0.00035   1.89483
   A131       1.90649  -0.00009   0.00048  -0.00097  -0.00049   1.90600
   A132       1.91125  -0.00001   0.00008   0.00006   0.00013   1.91138
   A133       1.92890   0.00006  -0.00039   0.00066   0.00027   1.92917
   A134       1.90766  -0.00002  -0.00015  -0.00038  -0.00053   1.90713
   A135       1.90444  -0.00001  -0.00001  -0.00005  -0.00005   1.90439
   A136       1.90428   0.00009   0.00006   0.00078   0.00083   1.90511
   A137       1.97752  -0.00001   0.00017  -0.00017   0.00000   1.97752
   A138       1.87653  -0.00003   0.00001  -0.00022  -0.00022   1.87631
   A139       1.89302   0.00000  -0.00008  -0.00001  -0.00008   1.89294
   A140       1.90543  -0.00004  -0.00015  -0.00035  -0.00050   1.90493
   A141       1.72248   0.00041   0.00267   0.00475   0.00722   1.72971
   A142       1.55826   0.00006  -0.00019  -0.00336  -0.00363   1.55463
   A143       1.67807  -0.00019  -0.00142   0.00143  -0.00006   1.67801
   A144       1.65755  -0.00011  -0.00173   0.00023  -0.00131   1.65624
   A145       1.71985  -0.00052  -0.00080  -0.00921  -0.00990   1.70995
   A146       1.59152  -0.00132  -0.00582  -0.02365  -0.02932   1.56220
   A147       1.48412  -0.00016  -0.00069   0.00178   0.00110   1.48521
   A148       1.45219   0.00020   0.00040   0.00360   0.00425   1.45644
   A149       1.49874   0.00101   0.00306   0.02048   0.02348   1.52222
   A150       1.58424  -0.00001   0.00125  -0.00083   0.00066   1.58490
   A151       1.44954   0.00084   0.00380   0.01260   0.01630   1.46584
   A152       1.43034  -0.00010   0.00001  -0.00543  -0.00544   1.42490
   A153       3.18051   0.00084   0.00009   0.07148   0.07146   3.25197
   A154       3.20660   0.00024   0.00197   0.00653   0.00832   3.21492
   A155       3.38003   0.00030   0.00094   0.00498   0.00591   3.38595
   A156       3.23633  -0.00012  -0.00161  -0.00193  -0.00368   3.23264
   A157       3.40124  -0.00036   0.00358  -0.02198  -0.01799   3.38325
   A158       3.01817   0.00028   0.00047   0.00081   0.00133   3.01949
   A159       3.06615  -0.00051  -0.00228  -0.01047  -0.01276   3.05339
   A160       3.32801  -0.00185  -0.00664  -0.03309  -0.03958   3.28843
    D1        3.11124  -0.00008   0.00026  -0.00258  -0.00234   3.10890
    D2        1.00633   0.00006  -0.00001   0.00144   0.00147   1.00779
    D3       -1.01914   0.00002   0.00009  -0.00010  -0.00004  -1.01918
    D4        1.02052  -0.00008   0.00020  -0.00246  -0.00228   1.01824
    D5       -1.08439   0.00006  -0.00007   0.00156   0.00153  -1.08286
    D6       -3.10986   0.00002   0.00003   0.00002   0.00002  -3.10984
    D7       -1.08837  -0.00008   0.00028  -0.00253  -0.00226  -1.09063
    D8        3.08990   0.00006   0.00001   0.00149   0.00154   3.09144
    D9        1.06444   0.00002   0.00011  -0.00005   0.00003   1.06447
   D10       -2.12769   0.00035  -0.00103   0.02327   0.02235  -2.10534
   D11        1.01438   0.00026  -0.00156   0.01585   0.01431   1.02868
   D12       -0.00651   0.00009  -0.00080   0.01851   0.01774   0.01123
   D13        3.13556  -0.00001  -0.00133   0.01109   0.00969  -3.13793
   D14        2.01007   0.00017  -0.00079   0.02044   0.01976   2.02983
   D15       -1.13105   0.00008  -0.00133   0.01302   0.01172  -1.11933
   D16       -3.14094  -0.00032  -0.00045  -0.01528  -0.01595   3.12630
   D17        0.01738  -0.00007   0.00002  -0.00657  -0.00656   0.01082
   D18        0.00024  -0.00024   0.00001  -0.00884  -0.00896  -0.00872
   D19       -3.12462   0.00001   0.00048  -0.00012   0.00043  -3.12419
   D20        3.14110   0.00014   0.00056   0.00888   0.00957  -3.13251
   D21       -0.01585   0.00007   0.00001   0.00456   0.00465  -0.01119
   D22       -0.00013   0.00007   0.00014   0.00318   0.00339   0.00326
   D23        3.12611   0.00000  -0.00040  -0.00114  -0.00153   3.12458
   D24       -0.00027   0.00032  -0.00017   0.01133   0.01130   0.01102
   D25        3.11364   0.00055   0.00132   0.02740   0.02907  -3.14048
   D26        3.12591   0.00009  -0.00061   0.00328   0.00260   3.12851
   D27       -0.04337   0.00032   0.00089   0.01935   0.02037  -0.02300
   D28       -0.00004   0.00013  -0.00026   0.00388   0.00364   0.00360
   D29       -3.13942  -0.00017  -0.00076  -0.00897  -0.00975   3.13402
   D30       -3.12622   0.00020   0.00029   0.00822   0.00858  -3.11764
   D31        0.01759  -0.00010  -0.00021  -0.00463  -0.00481   0.01277
   D32        0.00019  -0.00027   0.00026  -0.00920  -0.00903  -0.00884
   D33       -3.11425  -0.00053  -0.00129  -0.02526  -0.02660  -3.14085
   D34        3.13951   0.00004   0.00078   0.00398   0.00474  -3.13894
   D35        0.02507  -0.00022  -0.00078  -0.01208  -0.01283   0.01225
   D36        1.93343  -0.00028  -0.00819   0.06209   0.05380   1.98723
   D37       -2.63009  -0.00079  -0.00900   0.05230   0.04327  -2.58681
   D38        0.32508   0.00105  -0.00236   0.08540   0.08286   0.40794
   D39       -1.13272   0.00023  -0.00591   0.07256   0.06655  -1.06616
   D40       -1.24096   0.00000  -0.00636   0.08124   0.07491  -1.16605
   D41        0.47870  -0.00051  -0.00717   0.07145   0.06439   0.54309
   D42       -2.84931   0.00133  -0.00053   0.10455   0.10397  -2.74534
   D43        1.97607   0.00051  -0.00408   0.09171   0.08767   2.06374
   D44        1.06587   0.00002   0.00068  -0.00039   0.00031   1.06618
   D45       -3.09785   0.00002  -0.00020   0.00136   0.00114  -3.09670
   D46       -1.04370  -0.00001   0.00010  -0.00046  -0.00036  -1.04406
   D47       -1.03373   0.00000   0.00053  -0.00085  -0.00029  -1.03402
   D48        1.08574  -0.00001  -0.00035   0.00090   0.00054   1.08628
   D49        3.13990  -0.00003  -0.00005  -0.00092  -0.00097   3.13893
   D50       -3.12345   0.00002   0.00056  -0.00032   0.00025  -3.12320
   D51       -1.00398   0.00002  -0.00032   0.00142   0.00108  -1.00289
   D52        1.05017  -0.00001  -0.00002  -0.00040  -0.00042   1.04975
   D53       -1.09214  -0.00002  -0.00336   0.01715   0.01372  -1.07842
   D54        1.03274  -0.00008  -0.00339   0.01628   0.01283   1.04556
   D55        3.10921  -0.00006  -0.00337   0.01675   0.01329   3.12249
   D56        3.06423   0.00002  -0.00261   0.01560   0.01298   3.07721
   D57       -1.09408  -0.00005  -0.00264   0.01473   0.01209  -1.08199
   D58        0.98239  -0.00003  -0.00262   0.01521   0.01255   0.99494
   D59        1.02935   0.00003  -0.00275   0.01702   0.01425   1.04360
   D60       -3.12896  -0.00003  -0.00278   0.01615   0.01336  -3.11560
   D61       -1.05249  -0.00002  -0.00276   0.01663   0.01382  -1.03867
   D62       -0.87691  -0.00018  -0.00205   0.00426   0.00199  -0.87493
   D63        2.23705  -0.00050   0.00127  -0.02317  -0.02202   2.21503
   D64       -3.02344  -0.00002  -0.00186   0.00476   0.00275  -3.02069
   D65        0.09052  -0.00034   0.00146  -0.02267  -0.02126   0.06926
   D66        1.21632   0.00006  -0.00156   0.00557   0.00390   1.22023
   D67       -1.95290  -0.00026   0.00176  -0.02186  -0.02011  -1.97300
   D68        3.00541   0.00018   0.00490   0.00376   0.00890   3.01430
   D69       -0.10697   0.00051   0.00140   0.03271   0.03419  -0.07278
   D70       -3.00809   0.00045  -0.00778   0.04500   0.03749  -2.97060
   D71        0.10534   0.00014  -0.00438   0.01712   0.01322   0.11856
   D72        0.01769  -0.00062   0.00701  -0.05174  -0.04507  -0.02738
   D73       -0.08590  -0.00012   0.00793  -0.01801  -0.01024  -0.09614
   D74        2.25638  -0.00079   0.00349  -0.00265   0.00191   2.25829
   D75       -1.04614   0.00000   0.00029  -0.00002   0.00027  -1.04587
   D76        1.07585  -0.00003   0.00024  -0.00146  -0.00122   1.07463
   D77        3.09660   0.00002  -0.00044   0.00063   0.00018   3.09678
   D78       -3.13457   0.00001   0.00028   0.00011   0.00039  -3.13418
   D79       -1.01259  -0.00002   0.00023  -0.00133  -0.00110  -1.01369
   D80        1.00817   0.00002  -0.00045   0.00076   0.00030   1.00847
   D81        1.06272   0.00001   0.00026   0.00009   0.00035   1.06307
   D82       -3.09849  -0.00003   0.00021  -0.00135  -0.00113  -3.09962
   D83       -1.07773   0.00002  -0.00047   0.00075   0.00027  -1.07747
   D84       -0.08779  -0.00004  -0.00008  -0.00743  -0.00751  -0.09530
   D85        3.02929  -0.00008  -0.00067  -0.01183  -0.01250   3.01679
   D86       -2.20784  -0.00004   0.00004  -0.00642  -0.00639  -2.21423
   D87        0.90924  -0.00008  -0.00056  -0.01081  -0.01138   0.89786
   D88        2.04963  -0.00004   0.00067  -0.00771  -0.00703   2.04260
   D89       -1.11648  -0.00007   0.00007  -0.01211  -0.01202  -1.12850
   D90        3.11544  -0.00006  -0.00037  -0.00669  -0.00705   3.10838
   D91        0.01353  -0.00005  -0.00037  -0.00280  -0.00317   0.01035
   D92       -0.00471  -0.00002   0.00017  -0.00285  -0.00268  -0.00739
   D93       -3.10662  -0.00002   0.00016   0.00104   0.00120  -3.10542
   D94       -3.11534   0.00005   0.00030   0.00647   0.00677  -3.10857
   D95       -0.00671   0.00002   0.00016   0.00238   0.00254  -0.00417
   D96        0.00776   0.00003  -0.00013   0.00315   0.00302   0.01078
   D97        3.11640  -0.00001  -0.00028  -0.00094  -0.00121   3.11518
   D98       -0.00007   0.00001  -0.00015   0.00152   0.00136   0.00129
   D99       -2.90769   0.00002   0.00060   0.00798   0.00857  -2.89912
   D100       3.10532   0.00001  -0.00012  -0.00203  -0.00216   3.10316
   D101       0.19770   0.00001   0.00062   0.00443   0.00505   0.20275
   D102      -0.00821  -0.00002   0.00004  -0.00236  -0.00232  -0.01053
   D103       3.09203  -0.00005  -0.00045  -0.00449  -0.00494   3.08709
   D104      -3.11675   0.00002   0.00019   0.00176   0.00195  -3.11480
   D105      -0.01651  -0.00001  -0.00030  -0.00036  -0.00066  -0.01718
   D106       0.00507   0.00000   0.00006   0.00053   0.00060   0.00567
   D107       2.91342  -0.00005  -0.00058  -0.00704  -0.00762   2.90581
   D108      -3.09548   0.00003   0.00053   0.00262   0.00315  -3.09232
   D109      -0.18713  -0.00002  -0.00011  -0.00495  -0.00506  -0.19219
   D110      -0.47477   0.00008   0.00167  -0.02345  -0.02175  -0.49652
   D111      -2.05569   0.00003   0.00158  -0.01931  -0.01754  -2.07323
   D112       1.20777  -0.00030  -0.00054  -0.02552  -0.02628   1.18148
   D113       2.79025  -0.00020   0.00119  -0.02426  -0.02308   2.76717
   D114       2.94336   0.00018   0.00227  -0.01482  -0.01252   2.93084
   D115       1.36243   0.00014   0.00218  -0.01068  -0.00830   1.35413
   D116      -1.65730  -0.00020   0.00006  -0.01689  -0.01705  -1.67434
   D117      -0.07481  -0.00010   0.00180  -0.01563  -0.01385  -0.08866
   D118      -1.05683   0.00001   0.00016  -0.00081  -0.00067  -1.05749
   D119       3.10011   0.00001  -0.00016   0.00097   0.00083   3.10095
   D120       1.07743  -0.00003   0.00033  -0.00059  -0.00026   1.07717
   D121       1.05199   0.00001   0.00024  -0.00073  -0.00051   1.05148
   D122      -1.07425   0.00002  -0.00008   0.00105   0.00099  -1.07326
   D123      -3.09694  -0.00002   0.00041  -0.00051  -0.00010  -3.09704
   D124      -3.13855   0.00001   0.00020  -0.00075  -0.00058  -3.13913
   D125       1.01839   0.00002  -0.00012   0.00103   0.00093   1.01931
   D126      -1.00430  -0.00002   0.00037  -0.00053  -0.00017  -1.00446
   D127       0.37168   0.00008   0.00049   0.01108   0.01163   0.38331
   D128      -2.76836   0.00000  -0.00145   0.01078   0.00943  -2.75892
   D129       2.49606   0.00006   0.00097   0.00896   0.00993   2.50600
   D130      -0.64397  -0.00003  -0.00096   0.00866   0.00773  -0.63624
   D131      -1.75539   0.00003   0.00021   0.00959   0.00982  -1.74556
   D132       1.38776  -0.00005  -0.00172   0.00929   0.00762   1.39539
   D133      -3.14019   0.00007  -0.00351   0.02001   0.01664  -3.12354
   D134       0.01023  -0.00007  -0.00067  -0.00197  -0.00261   0.00762
   D135       0.00006   0.00014  -0.00184   0.02027   0.01855   0.01861
   D136      -3.13271   0.00000   0.00100  -0.00172  -0.00070  -3.13341
   D137       3.13705  -0.00004   0.00262  -0.01490  -0.01238   3.12468
   D138       0.00676   0.00003   0.00128  -0.00274  -0.00149   0.00527
   D139      -0.00334  -0.00011   0.00113  -0.01513  -0.01406  -0.01741
   D140      -3.13364  -0.00003  -0.00021  -0.00298  -0.00317  -3.13681
   D141       0.00332  -0.00012   0.00190  -0.01838  -0.01654  -0.01322
   D142       2.98144   0.00020   0.00596  -0.00181   0.00415   2.98560
   D143       3.13691   0.00000  -0.00067   0.00157   0.00090   3.13781
   D144      -0.16815   0.00033   0.00339   0.01814   0.02159  -0.14656
   D145       0.00558   0.00004   0.00000   0.00429   0.00434   0.00992
   D146      -3.11808   0.00006  -0.00141   0.01093   0.00963  -3.10844
   D147       3.13588  -0.00004   0.00135  -0.00787  -0.00656   3.12932
   D148       0.01223  -0.00002  -0.00006  -0.00123  -0.00127   0.01096
   D149      -0.00542   0.00005  -0.00115   0.00848   0.00733   0.00191
   D150      -2.98984  -0.00046  -0.00625  -0.00802  -0.01405  -3.00389
   D151       3.11844   0.00004   0.00027   0.00197   0.00219   3.12063
   D152       0.13402  -0.00047  -0.00483  -0.01454  -0.01919   0.11484
   D153      -1.46600  -0.00053  -0.00616  -0.02279  -0.02872  -1.49472
   D154       0.25631  -0.00011  -0.00350  -0.01859  -0.02203   0.23428
   D155       1.72084  -0.00017  -0.00403  -0.01493  -0.01893   1.70192
   D156      -3.12469  -0.00039  -0.00438  -0.02288  -0.02717   3.13132
   D157       1.48674  -0.00019  -0.00034  -0.00432  -0.00448   1.48226
   D158      -3.07414   0.00022   0.00232  -0.00011   0.00221  -3.07192
   D159      -1.60960   0.00016   0.00179   0.00355   0.00531  -1.60428
   D160      -0.17194  -0.00006   0.00144  -0.00440  -0.00293  -0.17488
   D161       0.05839  -0.00029  -0.00759  -0.00913  -0.01638   0.04202
   D162      -2.41559  -0.00109  -0.00676  -0.02182  -0.02813  -2.44373
   D163       1.72112  -0.00027  -0.00292   0.00246  -0.00095   1.72017
   D164      -0.00454  -0.00052  -0.00487   0.00028  -0.00499  -0.00953
   D165      -1.48891  -0.00034  -0.00416  -0.00121  -0.00570  -1.49461
   D166      -2.91653  -0.00028  -0.00412   0.00377  -0.00065  -2.91718
   D167      -0.59550  -0.00009  -0.00264   0.00049  -0.00218  -0.59768
   D168      -2.32116  -0.00035  -0.00459  -0.00169  -0.00622  -2.32738
   D169       2.47766  -0.00017  -0.00388  -0.00318  -0.00693   2.47073
   D170       1.05003  -0.00010  -0.00384   0.00180  -0.00187   1.04816
   D171       0.90254   0.00007  -0.00023  -0.00121  -0.00146   0.90108
   D172      -2.25737   0.00000  -0.00012  -0.00130  -0.00144  -2.25881
   D173       0.07500  -0.00015  -0.00108  -0.00181  -0.00290   0.07210
   D174      -3.09380  -0.00019  -0.00087  -0.00361  -0.00449  -3.09829
   D175      -3.04907  -0.00009  -0.00120  -0.00176  -0.00297  -3.05204
   D176       0.06532  -0.00013  -0.00099  -0.00356  -0.00456   0.06076
   D177      -1.15115   0.00002  -0.00007  -0.00171  -0.00178  -1.15293
   D178       0.89450   0.00003  -0.00004  -0.00157  -0.00160   0.89289
   D179       3.02113   0.00002  -0.00008  -0.00156  -0.00164   3.01949
   D180       1.97306  -0.00005   0.00004  -0.00180  -0.00176   1.97130
   D181      -2.26448  -0.00004   0.00007  -0.00165  -0.00158  -2.26606
   D182      -0.13784  -0.00004   0.00003  -0.00165  -0.00162  -0.13946
   D183       3.04083   0.00037   0.00368   0.01279   0.01646   3.05729
   D184       1.30887   0.00090   0.00443   0.02274   0.02707   1.33594
   D185      -1.65192  -0.00096  -0.00228  -0.01086  -0.01302  -1.66494
   D186      -0.20552  -0.00011   0.00138   0.00182   0.00319  -0.20233
   D187      -1.44860  -0.00031  -0.00113  -0.01062  -0.01176  -1.46036
   D188       0.57501  -0.00009  -0.00024  -0.00778  -0.00802   0.56699
   D189       2.65196  -0.00010  -0.00073  -0.00805  -0.00878   2.64318
   D190       1.72013  -0.00027  -0.00134  -0.00882  -0.01017   1.70995
   D191      -2.53945  -0.00005  -0.00045  -0.00598  -0.00644  -2.54589
   D192      -0.46250  -0.00006  -0.00095  -0.00625  -0.00719  -0.46970
   D193       0.70118  -0.00004   0.00084   0.00651   0.00735   0.70852
   D194      -2.51152   0.00025  -0.00086   0.02622   0.02537  -2.48615
   D195      -1.36632  -0.00015   0.00113   0.00392   0.00505  -1.36127
   D196       1.70417   0.00014  -0.00057   0.02363   0.02307   1.72724
   D197       2.85928  -0.00012   0.00071   0.00491   0.00562   2.86490
   D198      -0.35342   0.00017  -0.00098   0.02462   0.02364  -0.32978
   D199       1.01074   0.00009   0.00152   0.00139   0.00294   1.01369
   D200      -2.05473  -0.00022   0.00333  -0.01968  -0.01633  -2.07106
   D201       0.00473  -0.00019   0.00140  -0.01002  -0.00862  -0.00389
   D202      -2.92045  -0.00044   0.00161  -0.02833  -0.02672  -2.94717
   D203       3.07307   0.00012  -0.00030   0.01027   0.00997   3.08304
   D204       0.14789  -0.00013  -0.00009  -0.00804  -0.00813   0.13976
   D205       2.08809  -0.00015  -0.00123  -0.00065  -0.00184   2.08625
   D206      -2.64320   0.00001  -0.00101  -0.00223  -0.00335  -2.64655
   D207       0.41947  -0.00004  -0.00029  -0.00301  -0.00315   0.41631
   D208      -1.18224   0.00008  -0.00101  -0.00103  -0.00206  -1.18430
   D209      -2.44614   0.00015  -0.00007   0.01332   0.01326  -2.43288
   D210      -0.35837   0.00018   0.00002   0.01377   0.01379  -0.34458
   D211       1.72028   0.00013   0.00005   0.01301   0.01306   1.73334
   D212       0.90909  -0.00009   0.00014  -0.00469  -0.00455   0.90455
   D213       2.99686  -0.00006   0.00023  -0.00424  -0.00402   2.99285
   D214      -1.20768  -0.00010   0.00026  -0.00500  -0.00474  -1.21242
         Item               Value     Threshold  Converged?
 Maximum Force            0.005356     0.000450     NO 
 RMS     Force            0.000479     0.000300     NO 
 Maximum Displacement     0.551179     0.001800     NO 
 RMS     Displacement     0.076629     0.001200     NO 
 Predicted change in Energy=-1.174873D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.154497   -2.454483   -3.536415
      2          6           0       -3.333597   -1.152758   -3.725841
      3          6           0       -2.090301   -1.096520   -2.882737
      4          6           0       -1.667987   -0.204712   -1.907676
      5          7           0       -1.066875   -2.053008   -2.967343
      6          6           0       -0.085380   -1.722612   -2.062894
      7          7           0       -0.422204   -0.609256   -1.397752
      8          6           0       -5.280452   -0.679730   -0.180003
      9          6           0       -5.809097    0.316071    0.875853
     10          6           0       -5.113837    1.697742    0.801054
     11          6           0       -3.616195    1.584808    1.070162
     12          8           0       -3.180667    0.957168    2.091724
     13          8           0       -2.797776    2.118247    0.157854
     14          6           0       -2.437210   -4.014127    3.063792
     15          6           0       -1.125048   -3.672185    3.800913
     16          6           0       -0.274704   -2.661130    3.076156
     17          6           0       -0.380660   -2.044932    1.837854
     18          7           0        0.883514   -2.108740    3.650176
     19          6           0        1.421073   -1.192617    2.777477
     20          7           0        0.676453   -1.136275    1.666232
     21          6           0        4.543483   -4.121395   -1.369696
     22          6           0        5.024664   -2.748549   -1.884795
     23          6           0        4.058361   -1.640465   -1.562679
     24          6           0        3.064624   -1.516835   -0.601497
     25          7           0        4.021141   -0.430118   -2.273098
     26          6           0        3.023108    0.361256   -1.756389
     27          7           0        2.429965   -0.278001   -0.744283
     28          1           0       -5.062703   -2.422710   -4.149607
     29          1           0       -4.452786   -2.579186   -2.489526
     30          1           0       -3.586075   -3.345046   -3.838666
     31          1           0       -3.955337   -0.290599   -3.461614
     32          1           0       -3.075349   -1.035555   -4.789289
     33          1           0       -2.179143    0.669199   -1.533344
     34          1           0       -1.063546   -2.859384   -3.578240
     35          1           0        0.813322   -2.298908   -1.919210
     36          1           0       -4.209017   -0.870821   -0.038513
     37          1           0       -5.428823   -0.288109   -1.196472
     38          1           0       -5.808182   -1.640306   -0.109441
     39          1           0       -6.891132    0.455244    0.741916
     40          1           0       -5.653368   -0.095948    1.880427
     41          1           0       -5.264699    2.162623   -0.179793
     42          1           0       -5.546618    2.363062    1.561560
     43          1           0       -3.057972   -3.120297    2.930585
     44          1           0       -3.013504   -4.745564    3.641076
     45          1           0       -2.238015   -4.447593    2.075513
     46          1           0       -1.370801   -3.282204    4.800280
     47          1           0       -0.545980   -4.594854    3.960104
     48          1           0       -1.146145   -2.160811    1.089389
     49          1           0        1.241616   -2.326330    4.571652
     50          1           0        2.284613   -0.578212    2.970043
     51          1           0        4.425870   -4.118792   -0.279161
     52          1           0        3.582309   -4.399388   -1.818651
     53          1           0        5.273711   -4.898384   -1.621324
     54          1           0        5.170973   -2.801364   -2.973759
     55          1           0        6.009950   -2.522966   -1.450499
     56          1           0        2.760647   -2.215327    0.159061
     57          1           0        4.618985   -0.188127   -3.053405
     58          1           0        2.738777    1.335232   -2.116458
     59          8           0       -0.670599    1.293333    1.011609
     60          1           0       -1.073485    0.898856    1.820799
     61          1           0       -1.557870    1.709444    0.491467
     62          6           0        3.084452    2.478148    1.512357
     63          8           0        2.376512    1.439298    1.659690
     64          7           0        2.544469    3.672827    1.116703
     65          6           0        1.106086    3.864208    0.920292
     66          6           0        0.610235    3.412528   -0.461423
     67          8           0        1.056072    2.340545   -0.989795
     68          7           0       -0.350764    4.173255   -1.031152
     69          1           0        0.563317    3.229017    1.631847
     70          1           0        0.856501    4.913329    1.112298
     71          1           0        3.160877    4.464098    0.977202
     72          1           0       -0.687669    4.983945   -0.521972
     73          6           0       -1.111676    3.773322   -2.230475
     74          1           0       -1.239831    4.636690   -2.891609
     75          1           0       -0.553166    2.993842   -2.752607
     76          1           0       -2.085892    3.376277   -1.923517
     77          6           0        4.578237    2.465512    1.789933
     78          1           0        4.743022    2.296333    2.860653
     79          1           0        5.036841    1.630695    1.250243
     80          1           0        5.079737    3.396293    1.504791
     81         29           0        0.789853    0.366407    0.168648
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0978886      0.0737305      0.0673081
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5221.3323800592 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34245 LenP2D=  124840.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999945    0.009516    0.001277    0.004174 Ang=   1.20 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5008
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47572457     A.U. after   20 cycles
            NFock= 20  Conv=0.43D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7517,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34245 LenP2D=  124840.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000110453   -0.000309609   -0.000061869
      3        6          -0.000157841   -0.000447321    0.000752697
      4        6          -0.000145190    0.000382467   -0.000863877
      5        7          -0.000196593   -0.000272604   -0.000317425
      6        6          -0.000113174    0.000663046   -0.001361748
      7        7          -0.001227004   -0.001064249    0.002871678
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000529255    0.000012928    0.000076436
     10        6          -0.000095100   -0.001067712   -0.000508060
     11        6           0.000671361    0.001907455    0.002497879
     12        8           0.000074286   -0.000235373   -0.001357485
     13        8           0.002720628    0.001746654    0.001625820
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000007386   -0.000018568    0.000058799
     16        6           0.000074529    0.000100220    0.000166526
     17        6          -0.000547593    0.000168876   -0.000096011
     18        7          -0.000046843   -0.000596807    0.000200301
     19        6           0.000277741    0.000172248   -0.000382520
     20        7           0.000415030    0.000918603   -0.000975234
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000235868   -0.000130357   -0.000258493
     23        6           0.000397676   -0.000399917   -0.001131733
     24        6           0.000018167    0.000827670    0.001048128
     25        7          -0.001110233   -0.000285023    0.000191621
     26        6           0.001039819   -0.000131896    0.000923088
     27        7           0.001999527    0.001610343    0.000832078
     28        1          -0.000016985    0.000020055   -0.000012557
     29        1           0.000044239   -0.000081969    0.000097124
     30        1           0.000009063   -0.000022794   -0.000004870
     31        1          -0.000148483   -0.000098786    0.000009633
     32        1          -0.000065412    0.000134740   -0.000077079
     33        1          -0.000182433    0.000367783   -0.000927014
     34        1           0.000018167   -0.000116876    0.000019809
     35        1           0.000216181   -0.000128687    0.000042267
     36        1          -0.000010840   -0.000210898   -0.000082595
     37        1           0.000058388   -0.000078693    0.000201767
     38        1          -0.000138596    0.000072584   -0.000091128
     39        1          -0.000006293   -0.000087513    0.000028106
     40        1           0.000020813    0.000152375   -0.000052856
     41        1           0.000151391   -0.000078443   -0.000071099
     42        1          -0.000392349    0.000140524   -0.000014853
     43        1           0.000066343   -0.000013389   -0.000001247
     44        1          -0.000008758    0.000040062    0.000031968
     45        1           0.000010041    0.000022988   -0.000005179
     46        1           0.000082847    0.000038192    0.000037410
     47        1          -0.000052451    0.000034817    0.000003048
     48        1          -0.000042800    0.000079679   -0.000097480
     49        1          -0.000004644   -0.000069154    0.000012862
     50        1           0.000132809   -0.000085080   -0.000130409
     51        1          -0.000006860    0.000029988    0.000000742
     52        1           0.000003557   -0.000038662    0.000035699
     53        1          -0.000000410    0.000065212   -0.000019866
     54        1          -0.000005218   -0.000112520   -0.000045747
     55        1           0.000008924    0.000176803    0.000019366
     56        1          -0.000009131    0.000214523    0.000134176
     57        1          -0.000126148   -0.000024316    0.000050264
     58        1          -0.000034861   -0.000281687    0.000158881
     59        8           0.000547885    0.001517279   -0.000015393
     60        1          -0.000702991   -0.000469438    0.000611642
     61        1          -0.004705858   -0.004231267   -0.001169618
     62        6          -0.000192270    0.000486118   -0.000012030
     63        8           0.001816502   -0.001205615   -0.001791913
     64        7          -0.000183857   -0.000295286    0.000273407
     65        6          -0.000446638    0.000392234   -0.000278521
     66        6           0.000890010   -0.000578639    0.000231809
     67        8          -0.000759057   -0.000498573    0.000378107
     68        7          -0.000058135    0.000077929    0.000291069
     69        1           0.000042832    0.000052506   -0.000115175
     70        1          -0.000152783    0.000076877   -0.000124955
     71        1           0.000004414    0.000001534    0.000122014
     72        1          -0.000118644    0.000251134   -0.000080004
     73        6           0.000536949    0.000284061   -0.000982568
     74        1          -0.000238313    0.000185703   -0.000037854
     75        1           0.000043570   -0.000036796    0.000039386
     76        1          -0.000491213   -0.000159277    0.000022520
     77        6          -0.000038725   -0.000136690    0.000011215
     78        1          -0.000001165    0.000016221   -0.000006571
     79        1           0.000003861    0.000007381   -0.000006880
     80        1          -0.000028868    0.000020690    0.000032752
     81       29           0.000125754    0.000406976   -0.000502812
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004705858 RMS     0.000702088

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003314559 RMS     0.000550136
 Search for a local minimum.
 Step number   4 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -4.45D-04 DEPred=-1.17D-03 R= 3.79D-01
 Trust test= 3.79D-01 RLast= 3.24D-01 DXMaxT set to 5.05D-01
 ITU=  0  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00273
     Eigenvalues ---    0.00342   0.00424   0.00486   0.00527   0.00538
     Eigenvalues ---    0.00686   0.00692   0.00725   0.00777   0.00847
     Eigenvalues ---    0.01083   0.01120   0.01220   0.01271   0.01301
     Eigenvalues ---    0.01368   0.01373   0.01381   0.01408   0.01432
     Eigenvalues ---    0.01559   0.01566   0.01658   0.01815   0.01827
     Eigenvalues ---    0.01834   0.01842   0.01925   0.01926   0.01949
     Eigenvalues ---    0.02078   0.02110   0.02126   0.02234   0.02271
     Eigenvalues ---    0.02273   0.02277   0.02366   0.02596   0.02798
     Eigenvalues ---    0.02924   0.03209   0.03402   0.03516   0.03734
     Eigenvalues ---    0.03815   0.04024   0.04136   0.04221   0.04477
     Eigenvalues ---    0.04787   0.05152   0.05307   0.05348   0.05374
     Eigenvalues ---    0.05380   0.05394   0.05407   0.05434   0.05447
     Eigenvalues ---    0.05470   0.05513   0.05514   0.05540   0.05718
     Eigenvalues ---    0.06395   0.06779   0.06891   0.06927   0.07255
     Eigenvalues ---    0.07446   0.07468   0.07471   0.07638   0.08274
     Eigenvalues ---    0.08878   0.09064   0.09155   0.09239   0.09368
     Eigenvalues ---    0.09506   0.09557   0.09984   0.10014   0.10282
     Eigenvalues ---    0.11445   0.11767   0.12262   0.12325   0.12741
     Eigenvalues ---    0.12931   0.12954   0.13006   0.13346   0.14044
     Eigenvalues ---    0.15815   0.15841   0.15972   0.15981   0.15986
     Eigenvalues ---    0.15990   0.15994   0.15995   0.15997   0.15997
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16013   0.16028
     Eigenvalues ---    0.16637   0.17424   0.18146   0.20152   0.21200
     Eigenvalues ---    0.21510   0.21641   0.21837   0.22051   0.22177
     Eigenvalues ---    0.22447   0.22732   0.22878   0.22973   0.23431
     Eigenvalues ---    0.23458   0.24287   0.24424   0.24630   0.24856
     Eigenvalues ---    0.24930   0.24988   0.25089   0.25225   0.27182
     Eigenvalues ---    0.27679   0.27965   0.28014   0.28104   0.28195
     Eigenvalues ---    0.29429   0.30555   0.31414   0.31525   0.31677
     Eigenvalues ---    0.32658   0.33593   0.33625   0.33640   0.33682
     Eigenvalues ---    0.33692   0.33749   0.33758   0.33760   0.33803
     Eigenvalues ---    0.33857   0.33950   0.33972   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34096
     Eigenvalues ---    0.34100   0.34123   0.34165   0.34173   0.34174
     Eigenvalues ---    0.34215   0.34225   0.34259   0.34259   0.34283
     Eigenvalues ---    0.34600   0.34953   0.35062   0.35908   0.36292
     Eigenvalues ---    0.36305   0.36315   0.36318   0.36365   0.39045
     Eigenvalues ---    0.39486   0.39738   0.42362   0.42534   0.42702
     Eigenvalues ---    0.45056   0.45160   0.45233   0.45491   0.45593
     Eigenvalues ---    0.45606   0.45662   0.45700   0.48693   0.48750
     Eigenvalues ---    0.48821   0.49027   0.49215   0.54770   0.54967
     Eigenvalues ---    0.55116   0.55623   0.55787   0.71204   0.71341
     Eigenvalues ---    0.744331000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3
 RFO step:  Lambda=-3.92765507D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.62330    0.37670
 Iteration  1 RMS(Cart)=  0.06153456 RMS(Int)=  0.00135855
 Iteration  2 RMS(Cart)=  0.00242723 RMS(Int)=  0.00007115
 Iteration  3 RMS(Cart)=  0.00001039 RMS(Int)=  0.00007114
 Iteration  4 RMS(Cart)=  0.00000338 RMS(Int)=  0.00007115
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007115
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69436  -0.00026   0.00000   0.00000   0.00000  -7.69436
    Y1        4.79988  -0.00059   0.00000   0.00000   0.00000   4.79988
    Z1        6.72645  -0.00054   0.00000   0.00000   0.00000   6.72645
    X8       -9.88379   0.00027   0.00000   0.00000   0.00000  -9.88379
    Y8        1.69835   0.00027   0.00000   0.00000   0.00000   1.69835
    Z8        0.27726   0.00068   0.00000   0.00000   0.00000   0.27726
   X14       -4.28474   0.00010   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833   0.00021   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63736  -0.00014   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522   0.00006   0.00000   0.00000   0.00000   8.85522
   Y21        7.56514  -0.00012   0.00000   0.00000   0.00000   7.56514
   Z21        2.81229   0.00006   0.00000   0.00000   0.00000   2.81229
    R1        2.93014   0.00022   0.00036   0.00014   0.00055   2.93069
    R2        2.07169   0.00001   0.00005  -0.00006   0.00000   2.07169
    R3        2.07053  -0.00012  -0.00006  -0.00010  -0.00025   2.07028
    R4        2.07660  -0.00001   0.00002  -0.00008  -0.00001   2.07659
    R5        2.84074   0.00031   0.00058   0.00017   0.00074   2.84147
    R6        2.06983   0.00016   0.00003   0.00026   0.00028   2.07011
    R7        2.07986  -0.00011  -0.00003  -0.00015  -0.00018   2.07968
    R8        2.62149   0.00069   0.00010   0.00063   0.00064   2.62213
    R9        2.65197   0.00002   0.00048  -0.00038   0.00015   2.65212
   R10        2.65616   0.00003   0.00031  -0.00074  -0.00049   2.65566
   R11        2.03979   0.00015   0.00035  -0.00047  -0.00011   2.03968
   R12        2.59830  -0.00004  -0.00042   0.00106   0.00071   2.59901
   R13        1.91175  -0.00008  -0.00001  -0.00010  -0.00011   1.91165
   R14        2.53211  -0.00069  -0.00005  -0.00086  -0.00091   2.53120
   R15        2.03567   0.00011   0.00004   0.00014   0.00018   2.03585
   R16        4.17224   0.00131  -0.01230   0.02554   0.01320   4.18543
   R17        2.91895  -0.00089  -0.00041  -0.00084  -0.00117   2.91778
   R18        2.07398  -0.00003  -0.00004  -0.00002  -0.00010   2.07388
   R19        2.07749   0.00021   0.00000   0.00031   0.00031   2.07780
   R20        2.07542   0.00013   0.00000   0.00021   0.00020   2.07562
   R21        2.92633  -0.00043  -0.00037  -0.00077  -0.00113   2.92520
   R22        2.07707   0.00002   0.00003  -0.00003   0.00000   2.07707
   R23        2.07283   0.00011   0.00002   0.00016   0.00019   2.07302
   R24        2.88337   0.00002   0.00029  -0.00090  -0.00064   2.88273
   R25        2.07090  -0.00005   0.00002  -0.00012  -0.00010   2.07079
   R26        2.07726   0.00009  -0.00002   0.00017   0.00016   2.07741
   R27        2.41057   0.00097   0.00040   0.00046   0.00074   2.41131
   R28        2.52593  -0.00013  -0.00036   0.00050   0.00014   2.52607
   R29        4.01629  -0.00008   0.00400  -0.00584  -0.00196   4.01433
   R30        2.54643  -0.00318   0.00823  -0.03027  -0.02194   2.52449
   R31        2.91658   0.00006   0.00009  -0.00031  -0.00011   2.91647
   R32        2.07183  -0.00003  -0.00002   0.00000  -0.00006   2.07177
   R33        2.07041   0.00002   0.00003  -0.00001   0.00008   2.07049
   R34        2.07377   0.00001  -0.00003   0.00005  -0.00005   2.07372
   R35        2.84753  -0.00020   0.00033  -0.00051  -0.00023   2.84730
   R36        2.07974  -0.00007  -0.00007   0.00000  -0.00007   2.07967
   R37        2.08040   0.00000  -0.00004   0.00007   0.00002   2.08042
   R38        2.62143  -0.00053   0.00006  -0.00017  -0.00027   2.62115
   R39        2.65646   0.00030   0.00030  -0.00016   0.00019   2.65666
   R40        2.65411   0.00012   0.00031  -0.00005   0.00015   2.65425
   R41        2.03494  -0.00003   0.00003  -0.00009  -0.00006   2.03489
   R42        2.59784  -0.00025  -0.00056   0.00027  -0.00020   2.59764
   R43        1.91292  -0.00003  -0.00002  -0.00001  -0.00003   1.91290
   R44        2.53005   0.00034   0.00009   0.00003   0.00013   2.53017
   R45        2.03554   0.00018   0.00009   0.00019   0.00028   2.03582
   R46        4.01480   0.00113   0.00200  -0.00230  -0.00039   4.01440
   R47        2.91629   0.00019   0.00024  -0.00001   0.00023   2.91652
   R48        2.07277   0.00000  -0.00004   0.00006   0.00000   2.07277
   R49        2.07242   0.00000  -0.00002   0.00004   0.00005   2.07247
   R50        2.07032   0.00004   0.00002   0.00004   0.00004   2.07036
   R51        2.84424   0.00011   0.00030  -0.00057  -0.00025   2.84399
   R52        2.07873  -0.00005  -0.00007   0.00001  -0.00006   2.07867
   R53        2.07895  -0.00004  -0.00009   0.00006  -0.00002   2.07892
   R54        2.62302  -0.00066  -0.00007  -0.00139  -0.00146   2.62156
   R55        2.65304   0.00044   0.00085  -0.00011   0.00075   2.65380
   R56        2.64419   0.00049   0.00076  -0.00097  -0.00020   2.64399
   R57        2.03419   0.00006   0.00036  -0.00048  -0.00013   2.03407
   R58        2.59748  -0.00069   0.00006  -0.00140  -0.00133   2.59615
   R59        1.91307  -0.00003  -0.00006   0.00003  -0.00003   1.91304
   R60        2.52462   0.00101  -0.00027   0.00131   0.00104   2.52567
   R61        2.03453   0.00031   0.00058  -0.00031   0.00027   2.03480
   R62        3.75037   0.00331   0.03981  -0.06659  -0.02677   3.72360
   R63        1.86377  -0.00048   0.00011  -0.00057  -0.00044   1.86333
   R64        2.09661   0.00212  -0.00462   0.01150   0.00700   2.10361
   R65        3.63628   0.00129   0.02264  -0.04574  -0.02315   3.61313
   R66        2.39190  -0.00025   0.00067  -0.00152  -0.00086   2.39104
   R67        2.58788   0.00037  -0.00095   0.00161   0.00066   2.58854
   R68        2.87127  -0.00007  -0.00035   0.00057   0.00022   2.87149
   R69        4.58693   0.00236  -0.02371   0.06496   0.04124   4.62818
   R70        2.76711  -0.00009  -0.00020  -0.00073  -0.00092   2.76619
   R71        1.91370   0.00002   0.00006  -0.00009  -0.00003   1.91367
   R72        2.90245   0.00002  -0.00009   0.00009   0.00001   2.90246
   R73        2.07386   0.00008   0.00000  -0.00002  -0.00002   2.07384
   R74        2.06993  -0.00001  -0.00003   0.00012   0.00009   2.07002
   R75        2.41049  -0.00001   0.00020  -0.00021   0.00000   2.41049
   R76        2.55415  -0.00040  -0.00041   0.00055   0.00014   2.55429
   R77        4.35461  -0.00037  -0.00893   0.01333   0.00440   4.35902
   R78        1.91785  -0.00011   0.00002  -0.00017  -0.00015   1.91770
   R79        2.78842  -0.00064   0.00019  -0.00128  -0.00110   2.78733
   R80        2.06916  -0.00014  -0.00006  -0.00011  -0.00018   2.06899
   R81        2.06330   0.00002   0.00001   0.00002   0.00003   2.06333
   R82        2.07092   0.00036   0.00023   0.00015   0.00038   2.07130
   R83        2.07200   0.00001   0.00000   0.00001   0.00001   2.07201
   R84        2.06880   0.00000  -0.00002   0.00007   0.00004   2.06884
   R85        2.06937  -0.00002  -0.00003   0.00004   0.00001   2.06938
    A1        1.92402   0.00006   0.00005   0.00033   0.00035   1.92438
    A2        1.93521  -0.00010   0.00004  -0.00054  -0.00046   1.93476
    A3        1.95294  -0.00001  -0.00001  -0.00007  -0.00013   1.95280
    A4        1.88830   0.00001  -0.00003   0.00007   0.00010   1.88840
    A5        1.87357   0.00000  -0.00004   0.00018   0.00010   1.87367
    A6        1.88745   0.00005  -0.00001   0.00005   0.00006   1.88751
    A7        1.98314  -0.00010   0.00153  -0.00138   0.00009   1.98323
    A8        1.90797   0.00033   0.00060   0.00121   0.00176   1.90974
    A9        1.90886  -0.00039  -0.00108  -0.00167  -0.00267   1.90619
   A10        1.88045   0.00009  -0.00002   0.00176   0.00176   1.88221
   A11        1.92183   0.00009  -0.00087  -0.00008  -0.00094   1.92089
   A12        1.85715   0.00001  -0.00025   0.00035   0.00009   1.85725
   A13        2.30507   0.00129   0.00014   0.00187   0.00191   2.30698
   A14        2.14581  -0.00086   0.00003  -0.00116  -0.00099   2.14482
   A15        1.83229  -0.00043  -0.00016  -0.00077  -0.00098   1.83131
   A16        1.91749  -0.00024  -0.00062   0.00076   0.00013   1.91762
   A17        2.23963   0.00052   0.00080   0.00058   0.00139   2.24102
   A18        2.12577  -0.00027  -0.00012  -0.00131  -0.00141   2.12436
   A19        1.89351   0.00047   0.00070   0.00026   0.00092   1.89443
   A20        2.19207  -0.00026  -0.00034  -0.00017  -0.00049   2.19158
   A21        2.19741  -0.00021  -0.00033  -0.00015  -0.00045   2.19695
   A22        1.92490  -0.00029  -0.00086  -0.00008  -0.00104   1.92387
   A23        2.15882   0.00026   0.00111  -0.00050   0.00063   2.15945
   A24        2.19940   0.00003  -0.00023   0.00067   0.00047   2.19987
   A25        1.85652   0.00051   0.00096   0.00005   0.00094   1.85747
   A26        2.23542   0.00036  -0.00403   0.00618   0.00190   2.23732
   A27        2.19120  -0.00087   0.00295  -0.00601  -0.00282   2.18838
   A28        1.93718  -0.00028  -0.00038  -0.00058  -0.00096   1.93622
   A29        1.93497   0.00013  -0.00006   0.00065   0.00057   1.93554
   A30        1.93423  -0.00012  -0.00013  -0.00013  -0.00028   1.93395
   A31        1.88912   0.00002   0.00005  -0.00033  -0.00025   1.88887
   A32        1.88444   0.00021   0.00028   0.00031   0.00062   1.88507
   A33        1.88191   0.00005   0.00026   0.00008   0.00034   1.88226
   A34        1.96983   0.00014  -0.00049  -0.00054  -0.00105   1.96879
   A35        1.91267   0.00005   0.00004   0.00054   0.00060   1.91327
   A36        1.91270  -0.00017   0.00009  -0.00033  -0.00025   1.91245
   A37        1.89983  -0.00012  -0.00001  -0.00039  -0.00040   1.89943
   A38        1.89193   0.00006   0.00001   0.00092   0.00093   1.89286
   A39        1.87436   0.00004   0.00040  -0.00019   0.00021   1.87457
   A40        1.94564  -0.00020  -0.00079  -0.00037  -0.00126   1.94438
   A41        1.93898   0.00048   0.00038   0.00017   0.00057   1.93955
   A42        1.90694  -0.00052  -0.00046   0.00005  -0.00038   1.90656
   A43        1.90115  -0.00017   0.00049  -0.00153  -0.00102   1.90013
   A44        1.88517   0.00044   0.00051   0.00148   0.00202   1.88719
   A45        1.88418  -0.00002  -0.00009   0.00026   0.00016   1.88434
   A46        2.10922  -0.00045  -0.00115   0.00211   0.00097   2.11018
   A47        2.03875   0.00028   0.00026  -0.00049  -0.00023   2.03853
   A48        2.13400   0.00023   0.00122  -0.00053   0.00030   2.13431
   A49        1.82340  -0.00026  -0.00068   0.00107  -0.00024   1.82316
   A50        1.84766  -0.00086  -0.00159  -0.00440  -0.00609   1.84157
   A51        1.93775  -0.00008   0.00006  -0.00038  -0.00033   1.93742
   A52        1.92139   0.00006   0.00039  -0.00023   0.00009   1.92148
   A53        1.94261  -0.00002  -0.00019   0.00009  -0.00009   1.94252
   A54        1.88648   0.00003  -0.00020   0.00055   0.00034   1.88682
   A55        1.89166   0.00003   0.00004  -0.00007   0.00005   1.89171
   A56        1.88209  -0.00003  -0.00012   0.00007  -0.00004   1.88205
   A57        1.98091  -0.00055   0.00043  -0.00051  -0.00027   1.98064
   A58        1.89901   0.00016  -0.00002   0.00021   0.00027   1.89927
   A59        1.90770   0.00014  -0.00034   0.00025  -0.00003   1.90767
   A60        1.90182   0.00014   0.00022  -0.00044  -0.00016   1.90165
   A61        1.91247   0.00022  -0.00006   0.00037   0.00036   1.91283
   A62        1.85785  -0.00009  -0.00028   0.00015  -0.00015   1.85770
   A63        2.32443  -0.00072  -0.00023   0.00030  -0.00018   2.32426
   A64        2.13201   0.00060   0.00023  -0.00075  -0.00026   2.13175
   A65        1.82646   0.00012   0.00002   0.00036   0.00038   1.82684
   A66        1.91662  -0.00012  -0.00045  -0.00039  -0.00078   1.91584
   A67        2.24842  -0.00007   0.00010   0.00010   0.00016   2.24858
   A68        2.11733   0.00019   0.00041   0.00037   0.00075   2.11808
   A69        1.90162   0.00013   0.00032  -0.00003   0.00027   1.90189
   A70        2.18795  -0.00002   0.00008  -0.00012  -0.00002   2.18793
   A71        2.19296  -0.00011  -0.00035   0.00012  -0.00021   2.19274
   A72        1.91502  -0.00034  -0.00031  -0.00038  -0.00077   1.91426
   A73        2.18966   0.00007  -0.00010   0.00040   0.00033   2.18999
   A74        2.17760   0.00026   0.00045  -0.00011   0.00038   2.17798
   A75        1.86498   0.00021   0.00043   0.00046   0.00092   1.86590
   A76        2.19433  -0.00055   0.00122  -0.00076   0.00008   2.19441
   A77        2.19586   0.00031  -0.00098  -0.00147  -0.00209   2.19376
   A78        1.94247   0.00005  -0.00012   0.00041   0.00030   1.94277
   A79        1.94135  -0.00010  -0.00032   0.00004  -0.00030   1.94105
   A80        1.92455   0.00009   0.00020   0.00003   0.00024   1.92479
   A81        1.88982   0.00002   0.00019  -0.00026  -0.00008   1.88974
   A82        1.87707  -0.00005  -0.00002  -0.00006  -0.00005   1.87702
   A83        1.88638   0.00000   0.00008  -0.00018  -0.00011   1.88627
   A84        1.96418  -0.00013   0.00019  -0.00125  -0.00103   1.96315
   A85        1.90624   0.00008   0.00031  -0.00019   0.00013   1.90637
   A86        1.90699  -0.00004  -0.00074   0.00121   0.00044   1.90743
   A87        1.90986  -0.00005   0.00018  -0.00104  -0.00087   1.90899
   A88        1.91723   0.00018   0.00019   0.00104   0.00122   1.91845
   A89        1.85618  -0.00003  -0.00014   0.00032   0.00018   1.85636
   A90        2.30960  -0.00043  -0.00126   0.00006  -0.00119   2.30842
   A91        2.14531   0.00030   0.00095  -0.00029   0.00066   2.14597
   A92        1.82827   0.00013   0.00031   0.00023   0.00051   1.82878
   A93        1.91019   0.00003  -0.00101  -0.00011  -0.00113   1.90906
   A94        2.25704  -0.00018  -0.00024   0.00063   0.00039   2.25743
   A95        2.11591   0.00016   0.00125  -0.00047   0.00079   2.11669
   A96        1.90221   0.00022   0.00033   0.00065   0.00097   1.90319
   A97        2.19009  -0.00003   0.00014   0.00000   0.00015   2.19023
   A98        2.19065  -0.00019  -0.00041  -0.00058  -0.00099   2.18966
   A99        1.90887  -0.00018  -0.00085  -0.00109  -0.00195   1.90691
   A100       2.19800   0.00001  -0.00058   0.00201   0.00144   2.19944
   A101       2.17607   0.00017   0.00147  -0.00090   0.00058   2.17665
   A102       1.87504  -0.00019   0.00129   0.00052   0.00180   1.87684
   A103       2.23366   0.00016  -0.00395   0.00573   0.00178   2.23544
   A104       2.16522   0.00004   0.00153  -0.00357  -0.00201   2.16321
   A105       1.78030  -0.00040  -0.00067  -0.00212  -0.00275   1.77755
   A106       2.06780   0.00216   0.00791  -0.00323   0.00479   2.07259
   A107       2.19230  -0.00148  -0.00771   0.00439  -0.00353   2.18877
   A108       2.09281  -0.00036  -0.00064  -0.00473  -0.00562   2.08719
   A109       2.12833  -0.00075   0.00052  -0.00262  -0.00210   2.12623
   A110       2.11974   0.00053  -0.00111   0.00314   0.00204   2.12178
   A111       2.03498   0.00021   0.00058  -0.00050   0.00008   2.03506
   A112       2.28747  -0.00031   0.00246  -0.00750  -0.00505   2.28242
   A113       2.14136  -0.00080   0.00029  -0.00349  -0.00320   2.13816
   A114       2.07308   0.00040  -0.00015   0.00193   0.00178   2.07486
   A115       2.06840   0.00039  -0.00013   0.00152   0.00139   2.06979
   A116       1.98161   0.00007  -0.00024  -0.00015  -0.00040   1.98121
   A117       1.89992  -0.00040  -0.00010  -0.00159  -0.00169   1.89823
   A118       1.90233   0.00035   0.00007   0.00112   0.00119   1.90352
   A119       1.82699   0.00048  -0.00097   0.00247   0.00151   1.82850
   A120       1.94528  -0.00044   0.00095  -0.00118  -0.00023   1.94506
   A121       1.90500  -0.00007   0.00025  -0.00072  -0.00047   1.90453
   A122       2.10243   0.00076  -0.00043   0.00211   0.00165   2.10408
   A123       2.02999  -0.00069   0.00012  -0.00189  -0.00180   2.02819
   A124       2.14946  -0.00009  -0.00009  -0.00077  -0.00089   2.14858
   A125       2.06161  -0.00193   0.00195  -0.00955  -0.00759   2.05402
   A126       2.06478   0.00010  -0.00029  -0.00009  -0.00037   2.06441
   A127       2.16121  -0.00018  -0.00035  -0.00037  -0.00071   2.16050
   A128       2.04104   0.00001  -0.00052   0.00019  -0.00033   2.04072
   A129       1.91495   0.00021  -0.00010   0.00061   0.00051   1.91546
   A130       1.89483   0.00000  -0.00013   0.00038   0.00025   1.89508
   A131       1.90600   0.00011   0.00019   0.00038   0.00056   1.90656
   A132       1.91138  -0.00005  -0.00005   0.00003  -0.00002   1.91136
   A133       1.92917  -0.00035  -0.00010  -0.00174  -0.00185   1.92733
   A134       1.90713   0.00009   0.00020   0.00038   0.00058   1.90771
   A135       1.90439   0.00001   0.00002   0.00004   0.00006   1.90445
   A136       1.90511   0.00001  -0.00031   0.00046   0.00015   1.90526
   A137       1.97752  -0.00004   0.00000  -0.00008  -0.00008   1.97744
   A138       1.87631  -0.00001   0.00008  -0.00017  -0.00009   1.87623
   A139       1.89294   0.00003   0.00003   0.00013   0.00016   1.89310
   A140       1.90493   0.00000   0.00019  -0.00039  -0.00020   1.90472
   A141       1.72971   0.00047  -0.00272   0.01155   0.00862   1.73833
   A142       1.55463   0.00023   0.00137  -0.00170  -0.00014   1.55449
   A143       1.67801  -0.00123   0.00002  -0.01208  -0.01228   1.66574
   A144       1.65624  -0.00045   0.00049  -0.00418  -0.00365   1.65259
   A145       1.70995  -0.00009   0.00373  -0.00537  -0.00164   1.70831
   A146       1.56220   0.00148   0.01104  -0.01326  -0.00218   1.56002
   A147       1.48521  -0.00015  -0.00041  -0.00149  -0.00179   1.48342
   A148       1.45644   0.00036  -0.00160   0.00684   0.00517   1.46161
   A149       1.52222   0.00114  -0.00885   0.02211   0.01326   1.53548
   A150       1.58490   0.00049  -0.00025   0.00678   0.00656   1.59146
   A151       1.46584  -0.00232  -0.00614  -0.00096  -0.00707   1.45876
   A152       1.42490   0.00019   0.00205  -0.00440  -0.00237   1.42254
   A153       3.25197  -0.00293  -0.02692  -0.04363  -0.07064   3.18134
   A154       3.21492   0.00033  -0.00313   0.01007   0.00683   3.22175
   A155       3.38595   0.00003  -0.00223   0.00737   0.00498   3.39092
   A156       3.23264  -0.00100   0.00139  -0.01379  -0.01242   3.22023
   A157       3.38325  -0.00086   0.00678  -0.00094   0.00575   3.38900
   A158       3.01949   0.00064  -0.00050   0.00630   0.00595   3.02544
   A159       3.05339  -0.00112   0.00481  -0.01650  -0.01174   3.04165
   A160       3.28843   0.00131   0.01491  -0.01983  -0.00499   3.28344
    D1        3.10890   0.00017   0.00088   0.00173   0.00264   3.11154
    D2        1.00779  -0.00011  -0.00055  -0.00046  -0.00093   1.00686
    D3       -1.01918  -0.00009   0.00002  -0.00062  -0.00053  -1.01971
    D4        1.01824   0.00018   0.00086   0.00178   0.00258   1.02082
    D5       -1.08286  -0.00010  -0.00058  -0.00041  -0.00099  -1.08385
    D6       -3.10984  -0.00008  -0.00001  -0.00057  -0.00059  -3.11043
    D7       -1.09063   0.00019   0.00085   0.00213   0.00291  -1.08772
    D8        3.09144  -0.00008  -0.00058  -0.00006  -0.00066   3.09079
    D9        1.06447  -0.00006  -0.00001  -0.00022  -0.00026   1.06422
   D10       -2.10534  -0.00055  -0.00842  -0.00718  -0.01547  -2.12080
   D11        1.02868  -0.00069  -0.00539  -0.01818  -0.02348   1.00521
   D12        0.01123  -0.00014  -0.00668  -0.00529  -0.01193  -0.00070
   D13       -3.13793  -0.00028  -0.00365  -0.01630  -0.01994   3.12531
   D14        2.02983  -0.00004  -0.00744  -0.00393  -0.01133   2.01850
   D15       -1.11933  -0.00017  -0.00441  -0.01494  -0.01934  -1.13867
   D16        3.12630   0.00047   0.00601   0.00354   0.00944   3.13574
   D17        0.01082   0.00020   0.00247   0.00197   0.00443   0.01526
   D18       -0.00872   0.00059   0.00338   0.01310   0.01641   0.00769
   D19       -3.12419   0.00033  -0.00016   0.01153   0.01139  -3.11280
   D20       -3.13251  -0.00001  -0.00361   0.00609   0.00254  -3.12998
   D21       -0.01119   0.00000  -0.00175   0.00316   0.00142  -0.00977
   D22        0.00326  -0.00011  -0.00128  -0.00236  -0.00360  -0.00033
   D23        3.12458  -0.00010   0.00058  -0.00529  -0.00471   3.11987
   D24        0.01102  -0.00086  -0.00426  -0.01915  -0.02334  -0.01232
   D25       -3.14048  -0.00070  -0.01095   0.00413  -0.00669   3.13602
   D26        3.12851  -0.00060  -0.00098  -0.01767  -0.01868   3.10983
   D27       -0.02300  -0.00044  -0.00767   0.00561  -0.00203  -0.02502
   D28        0.00360  -0.00044  -0.00137  -0.00976  -0.01112  -0.00752
   D29        3.13402   0.00021   0.00367  -0.00131   0.00230   3.13631
   D30       -3.11764  -0.00045  -0.00323  -0.00682  -0.01000  -3.12764
   D31        0.01277   0.00020   0.00181   0.00163   0.00342   0.01619
   D32       -0.00884   0.00079   0.00340   0.01752   0.02086   0.01202
   D33       -3.14085   0.00062   0.01002  -0.00509   0.00478  -3.13607
   D34       -3.13894   0.00012  -0.00178   0.00884   0.00706  -3.13188
   D35        0.01225  -0.00005   0.00483  -0.01377  -0.00903   0.00322
   D36        1.98723  -0.00047  -0.02027  -0.06655  -0.08691   1.90032
   D37       -2.58681  -0.00052  -0.01630  -0.07219  -0.08854  -2.67535
   D38        0.40794  -0.00183  -0.03121  -0.05235  -0.08354   0.32440
   D39       -1.06616   0.00065  -0.02507  -0.05005  -0.07516  -1.14133
   D40       -1.16605  -0.00027  -0.02822  -0.03904  -0.06729  -1.23334
   D41        0.54309  -0.00032  -0.02425  -0.04468  -0.06892   0.47417
   D42       -2.74534  -0.00163  -0.03917  -0.02485  -0.06393  -2.80927
   D43        2.06374   0.00085  -0.03303  -0.02255  -0.05555   2.00819
   D44        1.06618   0.00000  -0.00012  -0.00110  -0.00123   1.06495
   D45       -3.09670  -0.00003  -0.00043  -0.00158  -0.00201  -3.09872
   D46       -1.04406  -0.00005   0.00014  -0.00168  -0.00154  -1.04560
   D47       -1.03402   0.00007   0.00011  -0.00074  -0.00065  -1.03467
   D48        1.08628   0.00004  -0.00020  -0.00122  -0.00143   1.08485
   D49        3.13893   0.00002   0.00037  -0.00132  -0.00097   3.13796
   D50       -3.12320  -0.00001  -0.00010  -0.00118  -0.00127  -3.12446
   D51       -1.00289  -0.00003  -0.00041  -0.00165  -0.00205  -1.00494
   D52        1.04975  -0.00005   0.00016  -0.00176  -0.00158   1.04817
   D53       -1.07842   0.00012  -0.00517   0.00603   0.00089  -1.07753
   D54        1.04556   0.00010  -0.00483   0.00393  -0.00089   1.04467
   D55        3.12249   0.00003  -0.00500   0.00439  -0.00059   3.12190
   D56        3.07721   0.00005  -0.00489   0.00598   0.00110   3.07831
   D57       -1.08199   0.00002  -0.00456   0.00388  -0.00069  -1.08268
   D58        0.99494  -0.00004  -0.00473   0.00434  -0.00038   0.99456
   D59        1.04360   0.00004  -0.00537   0.00591   0.00055   1.04415
   D60       -3.11560   0.00001  -0.00503   0.00381  -0.00124  -3.11683
   D61       -1.03867  -0.00005  -0.00521   0.00427  -0.00093  -1.03960
   D62       -0.87493  -0.00007  -0.00075  -0.02805  -0.02880  -0.90373
   D63        2.21503   0.00106   0.00830  -0.00463   0.00362   2.21865
   D64       -3.02069  -0.00043  -0.00104  -0.02697  -0.02798  -3.04867
   D65        0.06926   0.00071   0.00801  -0.00354   0.00445   0.07371
   D66        1.22023  -0.00055  -0.00147  -0.02727  -0.02873   1.19150
   D67       -1.97300   0.00058   0.00757  -0.00384   0.00369  -1.96931
   D68        3.01430   0.00043  -0.00335   0.00979   0.00627   3.02057
   D69       -0.07278  -0.00076  -0.01288  -0.01494  -0.02795  -0.10073
   D70       -2.97060  -0.00217  -0.01412  -0.04762  -0.06176  -3.03236
   D71        0.11856  -0.00104  -0.00498  -0.02375  -0.02883   0.08973
   D72       -0.02738   0.00150   0.01698   0.05662   0.07350   0.04613
   D73       -0.09614   0.00068   0.00386   0.03901   0.04293  -0.05321
   D74        2.25829   0.00210  -0.00072   0.02794   0.02688   2.28517
   D75       -1.04587   0.00005  -0.00010   0.00117   0.00101  -1.04486
   D76        1.07463  -0.00003   0.00046   0.00042   0.00081   1.07544
   D77        3.09678   0.00004  -0.00007   0.00085   0.00076   3.09754
   D78       -3.13418   0.00002  -0.00015   0.00088   0.00074  -3.13345
   D79       -1.01369  -0.00006   0.00041   0.00013   0.00054  -1.01315
   D80        1.00847   0.00001  -0.00011   0.00056   0.00049   1.00895
   D81        1.06307   0.00002  -0.00013   0.00089   0.00079   1.06386
   D82       -3.09962  -0.00005   0.00043   0.00014   0.00059  -3.09903
   D83       -1.07747   0.00002  -0.00010   0.00057   0.00054  -1.07693
   D84       -0.09530  -0.00003   0.00283  -0.00668  -0.00383  -0.09913
   D85        3.01679  -0.00011   0.00471  -0.01148  -0.00674   3.01004
   D86       -2.21423   0.00003   0.00241  -0.00630  -0.00387  -2.21810
   D87        0.89786  -0.00005   0.00429  -0.01110  -0.00678   0.89107
   D88        2.04260  -0.00006   0.00265  -0.00643  -0.00380   2.03880
   D89       -1.12850  -0.00014   0.00453  -0.01123  -0.00671  -1.13521
   D90        3.10838   0.00000   0.00266  -0.00036   0.00231   3.11069
   D91        0.01035  -0.00001   0.00119  -0.00255  -0.00136   0.00899
   D92       -0.00739   0.00006   0.00101   0.00385   0.00486  -0.00252
   D93       -3.10542   0.00005  -0.00045   0.00166   0.00119  -3.10423
   D94       -3.10857   0.00000  -0.00255   0.00120  -0.00135  -3.10992
   D95       -0.00417   0.00001  -0.00096   0.00063  -0.00033  -0.00450
   D96        0.01078  -0.00008  -0.00114  -0.00241  -0.00355   0.00723
   D97        3.11518  -0.00007   0.00046  -0.00298  -0.00253   3.11265
   D98        0.00129  -0.00001  -0.00051  -0.00393  -0.00445  -0.00316
   D99       -2.89912   0.00005  -0.00323   0.00371   0.00043  -2.89869
   D100       3.10316  -0.00002   0.00081  -0.00194  -0.00111   3.10205
   D101       0.20275   0.00005  -0.00190   0.00571   0.00377   0.20652
   D102      -0.01053   0.00008   0.00087   0.00005   0.00093  -0.00961
   D103       3.08709  -0.00004   0.00186  -0.00225  -0.00041   3.08668
   D104      -3.11480   0.00007  -0.00074   0.00063  -0.00010  -3.11490
   D105      -0.01718  -0.00006   0.00025  -0.00168  -0.00144  -0.01861
   D106       0.00567  -0.00004  -0.00023   0.00233   0.00210   0.00777
   D107       2.90581  -0.00025   0.00287  -0.00520  -0.00238   2.90342
   D108      -3.09232   0.00009  -0.00119   0.00460   0.00343  -3.08889
   D109      -0.19219  -0.00013   0.00191  -0.00293  -0.00106  -0.19325
   D110      -0.49652   0.00043   0.00819  -0.00349   0.00487  -0.49165
   D111      -2.07323   0.00014   0.00661  -0.00252   0.00407  -2.06916
   D112       1.18148  -0.00058   0.00990  -0.01776  -0.00787   1.17361
   D113       2.76717  -0.00021   0.00870  -0.00979  -0.00108   2.76609
   D114       2.93084   0.00055   0.00472   0.00529   0.01015   2.94099
   D115       1.35413   0.00026   0.00313   0.00626   0.00936   1.36349
   D116      -1.67434  -0.00046   0.00642  -0.00898  -0.00259  -1.67693
   D117      -0.08866  -0.00009   0.00522  -0.00101   0.00421  -0.08445
   D118      -1.05749  -0.00005   0.00025  -0.00015   0.00013  -1.05736
   D119       3.10095   0.00005  -0.00031   0.00214   0.00184   3.10279
   D120       1.07717   0.00006   0.00010   0.00119   0.00131   1.07848
   D121       1.05148  -0.00007   0.00019  -0.00017   0.00003   1.05151
   D122      -1.07326   0.00003  -0.00037   0.00212   0.00174  -1.07152
   D123      -3.09704   0.00004   0.00004   0.00117   0.00121  -3.09583
   D124      -3.13913  -0.00008   0.00022  -0.00035  -0.00015  -3.13928
   D125       1.01931   0.00002  -0.00035   0.00194   0.00156   1.02087
   D126      -1.00446   0.00003   0.00006   0.00099   0.00103  -1.00344
   D127       0.38331  -0.00002  -0.00438   0.00843   0.00402   0.38733
   D128      -2.75892   0.00019  -0.00355   0.01615   0.01255  -2.74637
   D129       2.50600  -0.00005  -0.00374   0.00662   0.00288   2.50887
   D130      -0.63624   0.00017  -0.00291   0.01434   0.01141  -0.62482
   D131      -1.74556  -0.00001  -0.00370   0.00699   0.00329  -1.74228
   D132       1.39539   0.00021  -0.00287   0.01472   0.01183   1.40721
   D133      -3.12354  -0.00035  -0.00627  -0.00343  -0.00974  -3.13328
   D134       0.00762   0.00005   0.00098   0.00175   0.00273   0.01035
   D135       0.01861  -0.00054  -0.00699  -0.01014  -0.01715   0.00146
   D136      -3.13341  -0.00013   0.00026  -0.00495  -0.00468  -3.13809
   D137       3.12468   0.00026   0.00466   0.00269   0.00738   3.13206
   D138       0.00527   0.00003   0.00056  -0.00068  -0.00011   0.00516
   D139      -0.01741   0.00043   0.00530   0.00859   0.01392  -0.00349
   D140      -3.13681   0.00019   0.00120   0.00523   0.00642  -3.13039
   D141      -0.01322   0.00046   0.00623   0.00810   0.01434   0.00112
   D142       2.98560   0.00050  -0.00156   0.02825   0.02671   3.01231
   D143       3.13781   0.00009  -0.00034   0.00340   0.00306   3.14087
   D144      -0.14656   0.00013  -0.00813   0.02355   0.01543  -0.13113
   D145       0.00992  -0.00017  -0.00164  -0.00392  -0.00557   0.00435
   D146      -3.10844  -0.00024  -0.00363  -0.00505  -0.00871  -3.11716
   D147       3.12932   0.00007   0.00247  -0.00054   0.00194   3.13126
   D148       0.01096  -0.00001   0.00048  -0.00167  -0.00120   0.00976
   D149       0.00191  -0.00018  -0.00276  -0.00249  -0.00525  -0.00334
   D150      -3.00389  -0.00023   0.00529  -0.02259  -0.01735  -3.02124
   D151       3.12063  -0.00011  -0.00082  -0.00133  -0.00214   3.11849
   D152       0.11484  -0.00016   0.00723  -0.02142  -0.01425   0.10059
   D153      -1.49472  -0.00034   0.01082  -0.03450  -0.02362  -1.51834
   D154       0.23428   0.00017   0.00830  -0.02311  -0.01494   0.21933
   D155       1.70192   0.00009   0.00713  -0.02288  -0.01577   1.68615
   D156       3.13132   0.00014   0.01024  -0.02995  -0.01971   3.11161
   D157       1.48226  -0.00031   0.00169  -0.01079  -0.00903   1.47323
   D158      -3.07192   0.00020  -0.00083   0.00061  -0.00036  -3.07228
   D159      -1.60428   0.00012  -0.00200   0.00084  -0.00118  -1.60547
   D160      -0.17488   0.00017   0.00111  -0.00623  -0.00513  -0.18000
   D161       0.04202   0.00050   0.00617  -0.02548  -0.01939   0.02263
   D162      -2.44373   0.00099   0.01060  -0.02641  -0.01575  -2.45948
   D163       1.72017   0.00056   0.00036  -0.01162  -0.01135   1.70882
   D164      -0.00953  -0.00006   0.00188  -0.02171  -0.01971  -0.02924
   D165      -1.49461   0.00007   0.00215  -0.01996  -0.01781  -1.51242
   D166      -2.91718   0.00000   0.00024  -0.01477  -0.01445  -2.93163
   D167      -0.59768   0.00020   0.00082  -0.00905  -0.00835  -0.60603
   D168      -2.32738  -0.00043   0.00234  -0.01914  -0.01671  -2.34409
   D169       2.47073  -0.00030   0.00261  -0.01739  -0.01481   2.45592
   D170       1.04816  -0.00037   0.00071  -0.01219  -0.01144   1.03671
   D171       0.90108   0.00085   0.00055  -0.00298  -0.00245   0.89863
   D172      -2.25881   0.00046   0.00054  -0.00137  -0.00084  -2.25965
   D173       0.07210  -0.00025   0.00109  -0.00170  -0.00061   0.07148
   D174      -3.09829  -0.00056   0.00169  -0.00326  -0.00158  -3.09987
   D175      -3.05204   0.00011   0.00112  -0.00328  -0.00217  -3.05421
   D176       0.06076  -0.00020   0.00172  -0.00485  -0.00313   0.05762
   D177      -1.15293   0.00019   0.00067  -0.00330  -0.00263  -1.15557
   D178       0.89289   0.00018   0.00060  -0.00322  -0.00262   0.89028
   D179       3.01949   0.00017   0.00062  -0.00344  -0.00283   3.01667
   D180       1.97130  -0.00019   0.00066  -0.00179  -0.00113   1.97017
   D181      -2.26606  -0.00019   0.00059  -0.00171  -0.00111  -2.26717
   D182      -0.13946  -0.00021   0.00061  -0.00193  -0.00132  -0.14078
   D183       3.05729   0.00052  -0.00620   0.02182   0.01560   3.07289
   D184       1.33594   0.00063  -0.01020   0.02777   0.01758   1.35352
   D185      -1.66494   0.00196   0.00490   0.00791   0.01282  -1.65212
   D186      -0.20233  -0.00045  -0.00120   0.00579   0.00459  -0.19774
   D187      -1.46036  -0.00084   0.00443  -0.01511  -0.01068  -1.47104
   D188       0.56699  -0.00046   0.00302  -0.01317  -0.01015   0.55684
   D189       2.64318  -0.00057   0.00331  -0.01432  -0.01101   2.63216
   D190       1.70995  -0.00053   0.00383  -0.01355  -0.00972   1.70023
   D191      -2.54589  -0.00015   0.00242  -0.01161  -0.00919  -2.55508
   D192      -0.46970  -0.00027   0.00271  -0.01276  -0.01005  -0.47975
   D193       0.70852  -0.00015  -0.00277   0.00964   0.00688   0.71540
   D194      -2.48615  -0.00060  -0.00956  -0.00161  -0.01117  -2.49732
   D195      -1.36127  -0.00001  -0.00190   0.01008   0.00818  -1.35309
   D196       1.72724  -0.00046  -0.00869  -0.00117  -0.00986   1.71738
   D197       2.86490   0.00002  -0.00212   0.01009   0.00797   2.87287
   D198      -0.32978  -0.00043  -0.00890  -0.00116  -0.01007  -0.33985
   D199       1.01369   0.00082  -0.00111   0.00455   0.00345   1.01714
   D200      -2.07106   0.00132   0.00615   0.01663   0.02280  -2.04826
   D201      -0.00389   0.00036   0.00325   0.00772   0.01096   0.00707
   D202      -2.94717   0.00082   0.01007   0.00931   0.01936  -2.92780
   D203       3.08304  -0.00007  -0.00376  -0.00377  -0.00751   3.07553
   D204       0.13976   0.00038   0.00306  -0.00218   0.00090   0.14066
   D205       2.08625  -0.00031   0.00069  -0.00769  -0.00710   2.07915
   D206      -2.64655   0.00004   0.00126  -0.00727  -0.00596  -2.65251
   D207       0.41631   0.00106   0.00119   0.00416   0.00544   0.42175
   D208      -1.18430   0.00023   0.00078  -0.00336  -0.00258  -1.18688
   D209      -2.43288  -0.00029  -0.00499   0.00548   0.00049  -2.43239
   D210      -0.34458  -0.00023  -0.00519   0.00611   0.00091  -0.34366
   D211       1.73334  -0.00006  -0.00492   0.00701   0.00209   1.73543
   D212       0.90455   0.00016   0.00171   0.00708   0.00880   0.91334
   D213       2.99285   0.00022   0.00151   0.00771   0.00922   3.00207
   D214      -1.21242   0.00039   0.00179   0.00861   0.01040  -1.20202
         Item               Value     Threshold  Converged?
 Maximum Force            0.003314     0.000450     NO 
 RMS     Force            0.000554     0.000300     NO 
 Maximum Displacement     0.306809     0.001800     NO 
 RMS     Displacement     0.061717     0.001200     NO 
 Predicted change in Energy=-7.487366D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.195127   -2.528313   -3.459925
      2          6           0       -3.454174   -1.173577   -3.604243
      3          6           0       -2.175834   -1.098812   -2.816082
      4          6           0       -1.745911   -0.236400   -1.817704
      5          7           0       -1.120066   -2.007284   -2.988379
      6          6           0       -0.111263   -1.676416   -2.114084
      7          7           0       -0.455735   -0.599821   -1.395461
      8          6           0       -5.285640   -0.696434   -0.122557
      9          6           0       -5.792605    0.345373    0.898050
     10          6           0       -5.075330    1.710932    0.768026
     11          6           0       -3.578605    1.581040    1.032634
     12          8           0       -3.146958    1.011202    2.089595
     13          8           0       -2.756784    2.069667    0.098439
     14          6           0       -2.398612   -3.967998    3.146446
     15          6           0       -1.070009   -3.629016    3.854804
     16          6           0       -0.228542   -2.628447    3.105798
     17          6           0       -0.353972   -2.023602    1.863884
     18          7           0        0.939986   -2.073153    3.655873
     19          6           0        1.467669   -1.169391    2.764624
     20          7           0        0.705646   -1.123413    1.664675
     21          6           0        4.530545   -4.141537   -1.365102
     22          6           0        5.003971   -2.773031   -1.898961
     23          6           0        4.030570   -1.667262   -1.591202
     24          6           0        3.039878   -1.537411   -0.628815
     25          7           0        3.974754   -0.472052   -2.326388
     26          6           0        2.981199    0.324939   -1.811563
     27          7           0        2.404078   -0.300396   -0.780937
     28          1           0       -5.131165   -2.511685   -4.030374
     29          1           0       -4.437386   -2.730497   -2.410807
     30          1           0       -3.594455   -3.366290   -3.840105
     31          1           0       -4.107116   -0.363099   -3.262462
     32          1           0       -3.252757   -0.982517   -4.669169
     33          1           0       -2.276099    0.592048   -1.373210
     34          1           0       -1.113385   -2.786100   -3.633928
     35          1           0        0.816075   -2.219395   -2.037632
     36          1           0       -4.216374   -0.897735    0.020772
     37          1           0       -5.433572   -0.340805   -1.152408
     38          1           0       -5.827476   -1.645570   -0.013117
     39          1           0       -6.872844    0.497902    0.764179
     40          1           0       -5.638251   -0.032351    1.916332
     41          1           0       -5.222946    2.141293   -0.228876
     42          1           0       -5.493453    2.411322    1.504998
     43          1           0       -3.015767   -3.070955    3.018461
     44          1           0       -2.968128   -4.691216    3.740640
     45          1           0       -2.221698   -4.410366    2.157902
     46          1           0       -1.293125   -3.230271    4.855982
     47          1           0       -0.493614   -4.554172    4.009272
     48          1           0       -1.132369   -2.144130    1.129648
     49          1           0        1.311524   -2.281559    4.574133
     50          1           0        2.335884   -0.555326    2.937012
     51          1           0        4.412717   -4.125008   -0.274714
     52          1           0        3.570939   -4.430804   -1.810343
     53          1           0        5.264951   -4.917957   -1.606205
     54          1           0        5.148905   -2.839238   -2.987345
     55          1           0        5.988514   -2.536114   -1.469066
     56          1           0        2.745589   -2.225627    0.144716
     57          1           0        4.562662   -0.240542   -3.117331
     58          1           0        2.690005    1.292972   -2.182444
     59          8           0       -0.638463    1.292350    1.002533
     60          1           0       -1.044014    0.899308    1.810804
     61          1           0       -1.527340    1.717399    0.484452
     62          6           0        3.132492    2.490060    1.454299
     63          8           0        2.434046    1.448302    1.621201
     64          7           0        2.574044    3.680040    1.069043
     65          6           0        1.129716    3.855827    0.908621
     66          6           0        0.606748    3.408774   -0.464580
     67          8           0        1.045884    2.342587   -1.010012
     68          7           0       -0.385581    4.155931   -0.997551
     69          1           0        0.613245    3.208619    1.628850
     70          1           0        0.871293    4.900123    1.114981
     71          1           0        3.179463    4.476687    0.913094
     72          1           0       -0.718078    4.958440   -0.472903
     73          6           0       -1.186050    3.743417   -2.165745
     74          1           0       -1.351083    4.603111   -2.823327
     75          1           0       -0.637981    2.969847   -2.707398
     76          1           0       -2.143491    3.335592   -1.821672
     77          6           0        4.633215    2.488281    1.692605
     78          1           0        4.827216    2.324969    2.759338
     79          1           0        5.083111    1.654056    1.144686
     80          1           0        5.120902    3.420949    1.390167
     81         29           0        0.801150    0.365065    0.152030
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0984608      0.0738104      0.0673323
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5228.6361196837 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34257 LenP2D=  124973.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.42D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999970    0.004036   -0.006557    0.000537 Ang=   0.88 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47618539     A.U. after   19 cycles
            NFock= 19  Conv=0.33D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7517,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34257 LenP2D=  124973.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000031258    0.000057044    0.000129133
      3        6          -0.000149649    0.000446884   -0.000591560
      4        6          -0.000026712   -0.000203985    0.001153649
      5        7           0.000074275    0.000478173   -0.000211632
      6        6           0.000577949   -0.000423435    0.001009540
      7        7          -0.001854821    0.000766949   -0.000048226
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000094580    0.000064291    0.000055933
     10        6           0.000315255    0.000053482    0.000317476
     11        6          -0.001106808   -0.001010171   -0.002372910
     12        8          -0.000434669    0.000358405    0.000940856
     13        8           0.001517967    0.000529429   -0.000611916
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000022757   -0.000004820    0.000000127
     16        6          -0.000149126   -0.000162252   -0.000294469
     17        6          -0.000002310    0.000340633    0.000085259
     18        7           0.000055892   -0.000312073    0.000206926
     19        6           0.000033135    0.000293143   -0.000225055
     20        7           0.000294704    0.000309623   -0.001080427
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000023471   -0.000009262    0.000076723
     23        6          -0.000338453    0.000233324    0.000430198
     24        6           0.000972562   -0.000405950   -0.000289896
     25        7           0.000016306   -0.000641768   -0.000096204
     26        6           0.000867687    0.000445875    0.000229795
     27        7           0.002754612    0.001665926    0.002191641
     28        1           0.000008715    0.000032081   -0.000011776
     29        1          -0.000043269    0.000058666   -0.000092127
     30        1          -0.000037627   -0.000005459   -0.000000378
     31        1           0.000128917    0.000111790    0.000068957
     32        1          -0.000004922   -0.000059657   -0.000005941
     33        1           0.000296205   -0.000571913    0.000372681
     34        1           0.000037162   -0.000002349   -0.000005362
     35        1           0.000127637   -0.000066350    0.000198757
     36        1          -0.000049928    0.000046221    0.000026867
     37        1          -0.000020376    0.000035397   -0.000098382
     38        1           0.000044454   -0.000059510    0.000024998
     39        1           0.000019318    0.000034009   -0.000048818
     40        1          -0.000031016    0.000016222   -0.000037189
     41        1          -0.000098494    0.000019245    0.000052211
     42        1           0.000158407    0.000144515   -0.000026364
     43        1          -0.000010428   -0.000000865    0.000010495
     44        1          -0.000009850    0.000000256    0.000050660
     45        1          -0.000001816    0.000016635   -0.000004493
     46        1           0.000050970    0.000063822   -0.000004219
     47        1          -0.000043616    0.000001629    0.000029473
     48        1           0.000061759    0.000192928    0.000072558
     49        1           0.000015894    0.000001430    0.000018743
     50        1           0.000113762   -0.000011180   -0.000054290
     51        1           0.000001732    0.000011340    0.000003456
     52        1           0.000034825   -0.000040937   -0.000016354
     53        1           0.000020287    0.000041249   -0.000030551
     54        1           0.000122471   -0.000010156   -0.000021588
     55        1          -0.000091045    0.000079050   -0.000027539
     56        1           0.000010452    0.000097544    0.000115587
     57        1           0.000043160    0.000002655    0.000001371
     58        1          -0.000020605   -0.000336788    0.000058351
     59        8          -0.001814249   -0.000561092   -0.003183825
     60        1          -0.000084572   -0.000678621    0.000333939
     61        1          -0.003068563   -0.001693975    0.001767677
     62        6           0.000048895   -0.000340250    0.000495433
     63        8           0.001533640   -0.000264947   -0.001745621
     64        7           0.000093859   -0.000184503   -0.000191628
     65        6           0.000244434   -0.000195900    0.000101006
     66        6          -0.000905774    0.000213697   -0.000422109
     67        8           0.000615239   -0.000520725    0.000480125
     68        7           0.000252359    0.000193433   -0.000021748
     69        1          -0.000072331    0.000026426    0.000158648
     70        1          -0.000047594   -0.000003572   -0.000096948
     71        1           0.000046354    0.000056235    0.000178615
     72        1           0.000009544    0.000058881   -0.000017537
     73        6          -0.000130712   -0.000244467    0.000333874
     74        1           0.000149478   -0.000107736    0.000138926
     75        1          -0.000034761    0.000020016   -0.000073085
     76        1           0.000258595    0.000006748   -0.000019581
     77        6          -0.000138908   -0.000025145   -0.000050274
     78        1           0.000023983    0.000019831   -0.000012518
     79        1          -0.000022175    0.000007661   -0.000008948
     80        1          -0.000066434    0.000019228    0.000022101
     81       29          -0.000824341    0.001296860    0.000214213
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003183825 RMS     0.000579954

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005653985 RMS     0.000479596
 Search for a local minimum.
 Step number   5 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
 DE= -4.61D-04 DEPred=-7.49D-04 R= 6.15D-01
 TightC=F SS=  1.41D+00  RLast= 2.92D-01 DXNew= 8.4853D-01 8.7729D-01
 Trust test= 6.15D-01 RLast= 2.92D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00283
     Eigenvalues ---    0.00352   0.00421   0.00482   0.00527   0.00529
     Eigenvalues ---    0.00672   0.00688   0.00723   0.00774   0.00844
     Eigenvalues ---    0.01086   0.01147   0.01242   0.01267   0.01301
     Eigenvalues ---    0.01368   0.01371   0.01386   0.01407   0.01435
     Eigenvalues ---    0.01565   0.01578   0.01709   0.01814   0.01819
     Eigenvalues ---    0.01832   0.01835   0.01917   0.01941   0.02047
     Eigenvalues ---    0.02100   0.02120   0.02130   0.02230   0.02270
     Eigenvalues ---    0.02275   0.02278   0.02389   0.02680   0.02709
     Eigenvalues ---    0.02932   0.03217   0.03406   0.03486   0.03700
     Eigenvalues ---    0.03893   0.04040   0.04163   0.04349   0.04462
     Eigenvalues ---    0.04786   0.05169   0.05298   0.05350   0.05374
     Eigenvalues ---    0.05381   0.05396   0.05407   0.05439   0.05454
     Eigenvalues ---    0.05469   0.05512   0.05512   0.05541   0.05934
     Eigenvalues ---    0.06662   0.06850   0.06891   0.06941   0.07317
     Eigenvalues ---    0.07426   0.07467   0.07475   0.07632   0.08263
     Eigenvalues ---    0.08982   0.09089   0.09160   0.09359   0.09436
     Eigenvalues ---    0.09504   0.09556   0.10008   0.10129   0.10514
     Eigenvalues ---    0.11522   0.11745   0.12256   0.12348   0.12817
     Eigenvalues ---    0.12950   0.12966   0.13050   0.14043   0.14951
     Eigenvalues ---    0.15799   0.15970   0.15980   0.15986   0.15990
     Eigenvalues ---    0.15992   0.15994   0.15995   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16004   0.16027   0.16459
     Eigenvalues ---    0.17271   0.17472   0.18391   0.20302   0.21170
     Eigenvalues ---    0.21527   0.21633   0.21871   0.22064   0.22158
     Eigenvalues ---    0.22453   0.22738   0.22858   0.23014   0.23418
     Eigenvalues ---    0.23454   0.24269   0.24492   0.24613   0.24880
     Eigenvalues ---    0.24928   0.24984   0.25041   0.25707   0.27239
     Eigenvalues ---    0.27689   0.27961   0.28090   0.28122   0.28197
     Eigenvalues ---    0.29443   0.30557   0.31403   0.31512   0.31678
     Eigenvalues ---    0.33068   0.33594   0.33625   0.33640   0.33683
     Eigenvalues ---    0.33692   0.33750   0.33759   0.33765   0.33803
     Eigenvalues ---    0.33859   0.33950   0.33972   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34107   0.34126   0.34165   0.34173   0.34176
     Eigenvalues ---    0.34224   0.34227   0.34259   0.34270   0.34283
     Eigenvalues ---    0.34601   0.34956   0.35060   0.35909   0.36299
     Eigenvalues ---    0.36305   0.36315   0.36320   0.36366   0.39049
     Eigenvalues ---    0.39482   0.39746   0.42359   0.42520   0.42719
     Eigenvalues ---    0.45087   0.45160   0.45233   0.45491   0.45594
     Eigenvalues ---    0.45606   0.45659   0.45700   0.48676   0.48736
     Eigenvalues ---    0.48813   0.49019   0.49212   0.54815   0.54965
     Eigenvalues ---    0.55115   0.55598   0.55874   0.71215   0.71400
     Eigenvalues ---    0.744481000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3
 RFO step:  Lambda=-2.40702579D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.60309    0.25934    0.13757
 Iteration  1 RMS(Cart)=  0.03736364 RMS(Int)=  0.00030496
 Iteration  2 RMS(Cart)=  0.00055722 RMS(Int)=  0.00002742
 New curvilinear step failed, DQL= 1.12D-06 SP=-3.00D-02.
 ITry= 1 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03545469 RMS(Int)=  0.00027769
 Iteration  2 RMS(Cart)=  0.00050954 RMS(Int)=  0.00002673
 New curvilinear step failed, DQL= 9.64D-07 SP=-2.62D-02.
 ITry= 2 IFail=1 DXMaxC= 1.52D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03362206 RMS(Int)=  0.00025326
 Iteration  2 RMS(Cart)=  0.00046660 RMS(Int)=  0.00002609
 New curvilinear step failed, DQL= 8.35D-07 SP=-2.00D-02.
 ITry= 3 IFail=1 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03187926 RMS(Int)=  0.00023149
 Iteration  2 RMS(Cart)=  0.00042809 RMS(Int)=  0.00002547
 New curvilinear step failed, DQL= 7.23D-07 SP=-1.89D-02.
 ITry= 4 IFail=1 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03024200 RMS(Int)=  0.00021212
 Iteration  2 RMS(Cart)=  0.00039361 RMS(Int)=  0.00002487
 New curvilinear step failed, DQL= 6.25D-07 SP=-2.40D-02.
 ITry= 5 IFail=1 DXMaxC= 1.39D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02872837 RMS(Int)=  0.00019490
 Iteration  2 RMS(Cart)=  0.00036279 RMS(Int)=  0.00002427
 New curvilinear step failed, DQL= 5.40D-07 SP=-2.75D-02.
 ITry= 6 IFail=1 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02735869 RMS(Int)=  0.00017951
 Iteration  2 RMS(Cart)=  0.00033547 RMS(Int)=  0.00002366
 New curvilinear step failed, DQL= 4.65D-07 SP=-3.78D-02.
 ITry= 7 IFail=1 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02615507 RMS(Int)=  0.00016568
 Iteration  2 RMS(Cart)=  0.00031122 RMS(Int)=  0.00002305
 New curvilinear step failed, DQL= 3.99D-07 SP=-4.82D-02.
 ITry= 8 IFail=1 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02514085 RMS(Int)=  0.00015316
 Iteration  2 RMS(Cart)=  0.00029012 RMS(Int)=  0.00002243
 New curvilinear step failed, DQL= 3.43D-07 SP=-5.93D-02.
 ITry= 9 IFail=1 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02433931 RMS(Int)=  0.00014181
 Iteration  2 RMS(Cart)=  0.00027201 RMS(Int)=  0.00002181
 New curvilinear step failed, DQL= 2.94D-07 SP=-7.22D-02.
 ITry=10 IFail=1 DXMaxC= 1.29D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00750003 RMS(Int)=  0.00504420 XScale=  4.99822048
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00749986 RMS(Int)=  0.00378231 XScale=  2.49817450
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00749934 RMS(Int)=  0.00252123 XScale=  1.66494496
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00749845 RMS(Int)=  0.00126412 XScale=  1.24856110
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00749769 RMS(Int)=  0.00011350 XScale=  0.99917463
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00019652 RMS(Int)=  0.00002671 XScale=  0.99981293
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000133 RMS(Int)=  0.00002670 XScale=  0.99985212
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000154 RMS(Int)=  0.00000204 XScale=  5.05469072
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69436   0.00014   0.00000   0.00000  -0.00001  -7.69437
    Y1        4.79988   0.00027   0.00000   0.00000  -0.00001   4.79987
    Z1        6.72645   0.00037   0.00000   0.00000  -0.00003   6.72641
    X8       -9.88379  -0.00026   0.00000   0.00000  -0.00001  -9.88380
    Y8        1.69835  -0.00030   0.00000   0.00000   0.00000   1.69836
    Z8        0.27726  -0.00040   0.00000   0.00000   0.00003   0.27729
   X14       -4.28474   0.00007   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833  -0.00009   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63736   0.00001   0.00000   0.00000   0.00001  -5.63735
   X21        8.85522   0.00030   0.00000   0.00000   0.00001   8.85523
   Y21        7.56514  -0.00007   0.00000   0.00000   0.00000   7.56515
   Z21        2.81229   0.00002   0.00000   0.00000   0.00000   2.81229
    R1        2.93069  -0.00005  -0.00009   0.00025   0.00017   2.93086
    R2        2.07169  -0.00001   0.00002  -0.00004  -0.00002   2.07167
    R3        2.07028   0.00011   0.00008   0.00007   0.00015   2.07043
    R4        2.07659  -0.00003   0.00001  -0.00007  -0.00006   2.07653
    R5        2.84147  -0.00011  -0.00008   0.00036   0.00029   2.84176
    R6        2.07011  -0.00018  -0.00010  -0.00010  -0.00020   2.06990
    R7        2.07968   0.00001   0.00006  -0.00008  -0.00002   2.07965
    R8        2.62213  -0.00032  -0.00021   0.00028   0.00012   2.62224
    R9        2.65212   0.00026   0.00012   0.00016   0.00027   2.65239
   R10        2.65566   0.00001   0.00031  -0.00011   0.00022   2.65588
   R11        2.03968   0.00010   0.00017   0.00003   0.00020   2.03988
   R12        2.59901  -0.00002  -0.00043   0.00036  -0.00010   2.59891
   R13        1.91165   0.00000   0.00004  -0.00006  -0.00002   1.91162
   R14        2.53120   0.00060   0.00034   0.00000   0.00033   2.53153
   R15        2.03585   0.00007  -0.00006   0.00017   0.00012   2.03597
   R16        4.18543   0.00183  -0.00973   0.01876   0.00906   4.19449
   R17        2.91778   0.00053   0.00031  -0.00022   0.00007   2.91786
   R18        2.07388  -0.00004   0.00002  -0.00011  -0.00009   2.07379
   R19        2.07780  -0.00010  -0.00012   0.00005  -0.00008   2.07772
   R20        2.07562  -0.00007  -0.00008   0.00002  -0.00007   2.07556
   R21        2.92520   0.00033   0.00031   0.00005   0.00036   2.92555
   R22        2.07707  -0.00003   0.00001  -0.00005  -0.00004   2.07703
   R23        2.07302   0.00004  -0.00007   0.00015   0.00009   2.07311
   R24        2.88273  -0.00042   0.00036  -0.00087  -0.00052   2.88221
   R25        2.07079   0.00005   0.00005   0.00000   0.00005   2.07084
   R26        2.07741  -0.00013  -0.00007  -0.00011  -0.00018   2.07723
   R27        2.41131  -0.00088  -0.00015  -0.00044  -0.00058   2.41072
   R28        2.52607   0.00077  -0.00018   0.00090   0.00074   2.52681
   R29        4.01433   0.00032   0.00224  -0.00404  -0.00180   4.01253
   R30        2.52449  -0.00116   0.01171  -0.01510  -0.00341   2.52108
   R31        2.91647   0.00012   0.00008   0.00025   0.00032   2.91679
   R32        2.07177   0.00001   0.00002  -0.00001   0.00001   2.07178
   R33        2.07049  -0.00002  -0.00002  -0.00002  -0.00004   2.07045
   R34        2.07372   0.00000   0.00001   0.00001   0.00002   2.07374
   R35        2.84730   0.00012   0.00022   0.00005   0.00027   2.84756
   R36        2.07967  -0.00003   0.00000  -0.00007  -0.00007   2.07960
   R37        2.08042  -0.00003  -0.00002  -0.00002  -0.00005   2.08038
   R38        2.62115   0.00005   0.00013  -0.00015  -0.00001   2.62114
   R39        2.65666   0.00007   0.00003   0.00018   0.00021   2.65687
   R40        2.65425   0.00033   0.00005   0.00037   0.00042   2.65468
   R41        2.03489   0.00003   0.00003  -0.00001   0.00003   2.03491
   R42        2.59764  -0.00021  -0.00013  -0.00020  -0.00033   2.59731
   R43        1.91290  -0.00001   0.00000  -0.00002  -0.00002   1.91288
   R44        2.53017   0.00021  -0.00002   0.00022   0.00020   2.53038
   R45        2.03582   0.00011  -0.00008   0.00028   0.00020   2.03602
   R46        4.01440   0.00141   0.00089   0.00506   0.00595   4.02035
   R47        2.91652   0.00016  -0.00001   0.00034   0.00034   2.91685
   R48        2.07277   0.00000  -0.00001   0.00001  -0.00001   2.07276
   R49        2.07247  -0.00005  -0.00003  -0.00005  -0.00008   2.07239
   R50        2.07036   0.00003  -0.00001   0.00008   0.00007   2.07043
   R51        2.84399  -0.00007   0.00021   0.00006   0.00025   2.84425
   R52        2.07867   0.00000   0.00000  -0.00003  -0.00004   2.07864
   R53        2.07892  -0.00009  -0.00002  -0.00014  -0.00016   2.07876
   R54        2.62156  -0.00017   0.00056  -0.00067  -0.00012   2.62144
   R55        2.65380   0.00017   0.00001   0.00049   0.00051   2.65430
   R56        2.64399   0.00004   0.00036   0.00004   0.00038   2.64437
   R57        2.03407  -0.00002   0.00018  -0.00014   0.00004   2.03410
   R58        2.59615  -0.00020   0.00055  -0.00104  -0.00048   2.59567
   R59        1.91304   0.00003  -0.00001   0.00002   0.00001   1.91305
   R60        2.52567   0.00072  -0.00051   0.00111   0.00059   2.52626
   R61        2.03480   0.00033   0.00010   0.00054   0.00065   2.03545
   R62        3.72360   0.00496   0.02516   0.00194   0.02709   3.75069
   R63        1.86333  -0.00018   0.00021  -0.00026  -0.00005   1.86328
   R64        2.10361   0.00265  -0.00446   0.00889   0.00440   2.10801
   R65        3.61313   0.00565   0.01746   0.00364   0.02111   3.63424
   R66        2.39104   0.00026   0.00059  -0.00037   0.00022   2.39126
   R67        2.58854   0.00007  -0.00061   0.00070   0.00009   2.58863
   R68        2.87149  -0.00019  -0.00021  -0.00013  -0.00034   2.87115
   R69        4.62818   0.00197  -0.02503   0.04053   0.01550   4.64368
   R70        2.76619   0.00016   0.00029  -0.00012   0.00017   2.76635
   R71        1.91367   0.00000   0.00003  -0.00003   0.00001   1.91368
   R72        2.90246   0.00002  -0.00004   0.00004   0.00000   2.90246
   R73        2.07384  -0.00005   0.00001  -0.00006  -0.00005   2.07379
   R74        2.07002   0.00004  -0.00005   0.00010   0.00006   2.07008
   R75        2.41049   0.00008   0.00007  -0.00009  -0.00001   2.41047
   R76        2.55429  -0.00021  -0.00021  -0.00005  -0.00025   2.55404
   R77        4.35902   0.00084  -0.00501   0.00685   0.00184   4.36086
   R78        1.91770  -0.00004   0.00007  -0.00013  -0.00006   1.91764
   R79        2.78733   0.00009   0.00050  -0.00053  -0.00003   2.78730
   R80        2.06899   0.00014   0.00005   0.00010   0.00015   2.06914
   R81        2.06333  -0.00004  -0.00001  -0.00005  -0.00005   2.06328
   R82        2.07130  -0.00021  -0.00007  -0.00009  -0.00016   2.07114
   R83        2.07201   0.00002   0.00000   0.00003   0.00003   2.07204
   R84        2.06884  -0.00001  -0.00003   0.00002  -0.00001   2.06883
   R85        2.06938  -0.00004  -0.00002  -0.00004  -0.00006   2.06932
    A1        1.92438   0.00003  -0.00012   0.00027   0.00015   1.92452
    A2        1.93476   0.00005   0.00020  -0.00012   0.00008   1.93483
    A3        1.95280   0.00002   0.00005  -0.00001   0.00004   1.95284
    A4        1.88840  -0.00004  -0.00005  -0.00006  -0.00011   1.88829
    A5        1.87367  -0.00003  -0.00005  -0.00005  -0.00011   1.87356
    A6        1.88751  -0.00003  -0.00003  -0.00003  -0.00006   1.88746
    A7        1.98323  -0.00011   0.00052   0.00017   0.00071   1.98394
    A8        1.90974  -0.00019  -0.00048  -0.00018  -0.00064   1.90909
    A9        1.90619   0.00029   0.00066  -0.00018   0.00046   1.90665
   A10        1.88221   0.00002  -0.00070   0.00019  -0.00052   1.88169
   A11        1.92089   0.00002   0.00005   0.00013   0.00018   1.92107
   A12        1.85725  -0.00004  -0.00013  -0.00015  -0.00027   1.85698
   A13        2.30698  -0.00067  -0.00071   0.00036  -0.00028   2.30670
   A14        2.14482   0.00048   0.00040  -0.00005   0.00029   2.14511
   A15        1.83131   0.00018   0.00033  -0.00029   0.00004   1.83135
   A16        1.91762   0.00010  -0.00028   0.00023  -0.00009   1.91753
   A17        2.24102   0.00004  -0.00026   0.00082   0.00058   2.24160
   A18        2.12436  -0.00015   0.00052  -0.00111  -0.00057   2.12378
   A19        1.89443  -0.00014  -0.00011   0.00020   0.00009   1.89452
   A20        2.19158   0.00011   0.00007   0.00001   0.00007   2.19165
   A21        2.19695   0.00003   0.00006  -0.00015  -0.00009   2.19687
   A22        1.92387   0.00000   0.00010  -0.00016  -0.00006   1.92381
   A23        2.15945  -0.00007   0.00015  -0.00015   0.00000   2.15945
   A24        2.19987   0.00007  -0.00027   0.00032   0.00004   2.19991
   A25        1.85747  -0.00013  -0.00002   0.00013   0.00010   1.85756
   A26        2.23732   0.00037  -0.00223   0.00305   0.00101   2.23834
   A27        2.18838  -0.00024   0.00220  -0.00321  -0.00109   2.18728
   A28        1.93622   0.00008   0.00024  -0.00017   0.00007   1.93629
   A29        1.93554  -0.00004  -0.00025   0.00019  -0.00005   1.93549
   A30        1.93395   0.00002   0.00006  -0.00016  -0.00009   1.93386
   A31        1.88887   0.00000   0.00012  -0.00005   0.00007   1.88894
   A32        1.88507  -0.00005  -0.00014   0.00017   0.00003   1.88509
   A33        1.88226  -0.00001  -0.00004   0.00003  -0.00001   1.88224
   A34        1.96879  -0.00006   0.00024   0.00012   0.00036   1.96914
   A35        1.91327   0.00002  -0.00022   0.00033   0.00011   1.91339
   A36        1.91245   0.00002   0.00013  -0.00037  -0.00025   1.91220
   A37        1.89943   0.00004   0.00015  -0.00021  -0.00005   1.89938
   A38        1.89286   0.00002  -0.00037   0.00037   0.00000   1.89286
   A39        1.87457  -0.00003   0.00006  -0.00026  -0.00019   1.87438
   A40        1.94438  -0.00051   0.00021  -0.00121  -0.00104   1.94334
   A41        1.93955  -0.00013  -0.00009   0.00035   0.00029   1.93984
   A42        1.90656   0.00035  -0.00002  -0.00033  -0.00036   1.90620
   A43        1.90013   0.00029   0.00058   0.00013   0.00071   1.90084
   A44        1.88719   0.00004  -0.00062   0.00051  -0.00008   1.88711
   A45        1.88434  -0.00002  -0.00010   0.00061   0.00051   1.88484
   A46        2.11018   0.00027  -0.00080   0.00038  -0.00051   2.10967
   A47        2.03853  -0.00017   0.00018  -0.00006   0.00011   2.03864
   A48        2.13431  -0.00011   0.00032  -0.00039   0.00008   2.13439
   A49        1.82316   0.00005  -0.00015  -0.00119  -0.00113   1.82203
   A50        1.84157   0.00067   0.00184   0.00276   0.00467   1.84624
   A51        1.93742   0.00001   0.00015  -0.00014   0.00002   1.93744
   A52        1.92148   0.00006   0.00011   0.00023   0.00034   1.92182
   A53        1.94252  -0.00001  -0.00003  -0.00011  -0.00014   1.94238
   A54        1.88682  -0.00002  -0.00021   0.00022   0.00002   1.88684
   A55        1.89171   0.00000  -0.00001  -0.00003  -0.00004   1.89167
   A56        1.88205  -0.00003  -0.00003  -0.00017  -0.00020   1.88185
   A57        1.98064   0.00006   0.00027  -0.00014   0.00013   1.98077
   A58        1.89927   0.00002  -0.00011   0.00019   0.00007   1.89935
   A59        1.90767  -0.00007  -0.00011  -0.00013  -0.00024   1.90743
   A60        1.90165   0.00000   0.00015   0.00003   0.00017   1.90183
   A61        1.91283  -0.00001  -0.00017   0.00023   0.00006   1.91290
   A62        1.85770  -0.00001  -0.00004  -0.00018  -0.00022   1.85748
   A63        2.32426  -0.00007  -0.00001  -0.00044  -0.00044   2.32382
   A64        2.13175   0.00014   0.00019   0.00042   0.00060   2.13235
   A65        1.82684  -0.00006  -0.00014   0.00003  -0.00011   1.82673
   A66        1.91584   0.00001   0.00014  -0.00031  -0.00017   1.91567
   A67        2.24858  -0.00007  -0.00003  -0.00016  -0.00019   2.24839
   A68        2.11808   0.00007  -0.00015   0.00052   0.00038   2.11846
   A69        1.90189   0.00015   0.00001   0.00039   0.00040   1.90229
   A70        2.18793  -0.00006   0.00004  -0.00011  -0.00007   2.18786
   A71        2.19274  -0.00009  -0.00004  -0.00025  -0.00029   2.19245
   A72        1.91426   0.00003   0.00019  -0.00048  -0.00029   1.91396
   A73        2.18999  -0.00007  -0.00017   0.00003  -0.00014   2.18985
   A74        2.17798   0.00004   0.00001   0.00033   0.00035   2.17833
   A75        1.86590  -0.00012  -0.00021   0.00040   0.00019   1.86609
   A76        2.19441   0.00026   0.00041  -0.00037   0.00006   2.19447
   A77        2.19376  -0.00012   0.00047  -0.00073  -0.00026   2.19350
   A78        1.94277   0.00001  -0.00016   0.00018   0.00002   1.94279
   A79        1.94105  -0.00005   0.00000  -0.00028  -0.00027   1.94078
   A80        1.92479   0.00005  -0.00002   0.00030   0.00028   1.92507
   A81        1.88974   0.00001   0.00010  -0.00007   0.00003   1.88977
   A82        1.87702  -0.00003   0.00001  -0.00015  -0.00013   1.87688
   A83        1.88627   0.00001   0.00007   0.00001   0.00009   1.88636
   A84        1.96315  -0.00051   0.00048  -0.00058  -0.00013   1.96301
   A85        1.90637   0.00010   0.00006   0.00013   0.00020   1.90657
   A86        1.90743   0.00015  -0.00044   0.00000  -0.00043   1.90700
   A87        1.90899   0.00021   0.00041   0.00001   0.00043   1.90942
   A88        1.91845   0.00015  -0.00041   0.00050   0.00010   1.91855
   A89        1.85636  -0.00008  -0.00012  -0.00005  -0.00018   1.85618
   A90        2.30842  -0.00071   0.00001  -0.00102  -0.00103   2.30738
   A91        2.14597   0.00059   0.00008   0.00071   0.00081   2.14679
   A92        1.82878   0.00011  -0.00009   0.00031   0.00024   1.82901
   A93        1.90906   0.00026   0.00008  -0.00029  -0.00020   1.90885
   A94        2.25743  -0.00024  -0.00024  -0.00018  -0.00041   2.25702
   A95        2.11669  -0.00002   0.00015   0.00047   0.00062   2.11731
   A96        1.90319  -0.00018  -0.00026   0.00017  -0.00009   1.90309
   A97        2.19023   0.00007  -0.00001   0.00016   0.00016   2.19039
   A98        2.18966   0.00011   0.00024  -0.00031  -0.00006   2.18960
   A99        1.90691   0.00028   0.00046  -0.00035   0.00011   1.90702
   A100       2.19944  -0.00017  -0.00078   0.00052  -0.00026   2.19918
   A101       2.17665  -0.00011   0.00031  -0.00012   0.00019   2.17684
   A102       1.87684  -0.00046  -0.00024   0.00017  -0.00005   1.87678
   A103       2.23544   0.00023  -0.00215   0.00339   0.00122   2.23666
   A104       2.16321   0.00024   0.00136  -0.00160  -0.00019   2.16302
   A105       1.77755  -0.00050   0.00084   0.00023   0.00107   1.77862
   A106       2.07259  -0.00076   0.00099  -0.00217  -0.00118   2.07141
   A107       2.18877   0.00142  -0.00141   0.00581   0.00442   2.19318
   A108       2.08719   0.00096   0.00200   0.00134   0.00352   2.09071
   A109       2.12623   0.00050   0.00102  -0.00066   0.00036   2.12659
   A110       2.12178  -0.00025  -0.00121   0.00096  -0.00025   2.12153
   A111       2.03506  -0.00024   0.00018  -0.00030  -0.00012   2.03495
   A112       2.28242  -0.00072   0.00290  -0.00506  -0.00218   2.28025
   A113       2.13816   0.00049   0.00137  -0.00105   0.00032   2.13848
   A114       2.07486  -0.00028  -0.00076   0.00059  -0.00017   2.07469
   A115       2.06979  -0.00021  -0.00060   0.00055  -0.00005   2.06974
   A116       1.98121  -0.00031   0.00007  -0.00093  -0.00083   1.98038
   A117       1.89823   0.00033   0.00063  -0.00006   0.00056   1.89879
   A118       1.90352  -0.00005  -0.00045   0.00062   0.00017   1.90368
   A119       1.82850  -0.00005  -0.00095   0.00073  -0.00023   1.82827
   A120       1.94506   0.00014   0.00044  -0.00008   0.00035   1.94541
   A121       1.90453  -0.00004   0.00028  -0.00028   0.00000   1.90453
   A122       2.10408   0.00000  -0.00081   0.00037  -0.00042   2.10366
   A123       2.02819   0.00029   0.00076   0.00010   0.00085   2.02905
   A124       2.14858  -0.00027   0.00032  -0.00031   0.00001   2.14858
   A125       2.05402   0.00058   0.00373  -0.00418  -0.00046   2.05355
   A126       2.06441  -0.00011   0.00004   0.00011   0.00015   2.06456
   A127       2.16050   0.00015   0.00015   0.00021   0.00036   2.16086
   A128       2.04072   0.00000  -0.00006   0.00036   0.00030   2.04101
   A129       1.91546  -0.00001  -0.00024   0.00042   0.00018   1.91565
   A130       1.89508  -0.00005  -0.00015  -0.00018  -0.00032   1.89476
   A131       1.90656  -0.00010  -0.00016   0.00008  -0.00008   1.90648
   A132       1.91136   0.00000  -0.00001  -0.00010  -0.00011   1.91125
   A133       1.92733   0.00017   0.00070  -0.00026   0.00043   1.92776
   A134       1.90771  -0.00001  -0.00016   0.00004  -0.00012   1.90759
   A135       1.90445   0.00005  -0.00002   0.00023   0.00021   1.90466
   A136       1.90526  -0.00002  -0.00017   0.00001  -0.00016   1.90510
   A137       1.97744  -0.00009   0.00003  -0.00030  -0.00026   1.97717
   A138       1.87623  -0.00001   0.00006  -0.00007  -0.00001   1.87622
   A139       1.89310   0.00003  -0.00005   0.00022   0.00016   1.89326
   A140       1.90472   0.00004   0.00015  -0.00008   0.00007   1.90480
   A141       1.73833   0.00021  -0.00442   0.00703   0.00267   1.74099
   A142       1.55449   0.00002   0.00055   0.00026   0.00071   1.55520
   A143       1.66574  -0.00010   0.00488  -0.00478   0.00018   1.66592
   A144       1.65259   0.00012   0.00163  -0.00153   0.00008   1.65267
   A145       1.70831   0.00006   0.00201  -0.00108   0.00093   1.70924
   A146       1.56002  -0.00030   0.00490  -0.00381   0.00102   1.56105
   A147       1.48342  -0.00031   0.00056  -0.00193  -0.00138   1.48204
   A148       1.46161   0.00004  -0.00264   0.00233  -0.00033   1.46128
   A149       1.53548  -0.00059  -0.00849   0.00514  -0.00334   1.53214
   A150       1.59146   0.00006  -0.00269   0.00183  -0.00092   1.59054
   A151       1.45876   0.00082   0.00057   0.00029   0.00086   1.45962
   A152       1.42254  -0.00010   0.00169  -0.00340  -0.00169   1.42085
   A153       3.18134   0.00036   0.01821  -0.01520   0.00304   3.18437
   A154       3.22175  -0.00009  -0.00386   0.00510   0.00129   3.22303
   A155       3.39092   0.00034  -0.00279   0.00549   0.00274   3.39367
   A156       3.22023  -0.00008   0.00543  -0.00452   0.00089   3.22112
   A157       3.38900   0.00090   0.00019   0.00692   0.00708   3.39608
   A158       3.02544   0.00006  -0.00254   0.00326   0.00063   3.02607
   A159       3.04165   0.00053   0.00642  -0.00420   0.00221   3.04387
   A160       3.28344  -0.00023   0.00743  -0.00502   0.00241   3.28585
    D1        3.11154  -0.00011  -0.00073  -0.00013  -0.00085   3.11069
    D2        1.00686   0.00007   0.00017  -0.00036  -0.00020   1.00667
    D3       -1.01971   0.00005   0.00022   0.00002   0.00023  -1.01948
    D4        1.02082  -0.00012  -0.00071  -0.00015  -0.00086   1.01997
    D5       -1.08385   0.00007   0.00018  -0.00038  -0.00020  -1.08406
    D6       -3.11043   0.00005   0.00023   0.00000   0.00022  -3.11020
    D7       -1.08772  -0.00012  -0.00084  -0.00003  -0.00086  -1.08858
    D8        3.09079   0.00006   0.00005  -0.00025  -0.00021   3.09058
    D9        1.06422   0.00004   0.00010   0.00012   0.00022   1.06443
   D10       -2.12080   0.00038   0.00306  -0.00048   0.00254  -2.11826
   D11        1.00521   0.00047   0.00735   0.00174   0.00906   1.01427
   D12       -0.00070   0.00009   0.00230  -0.00047   0.00181   0.00111
   D13        3.12531   0.00018   0.00658   0.00175   0.00834   3.13365
   D14        2.01850   0.00006   0.00178  -0.00046   0.00130   2.01979
   D15       -1.13867   0.00016   0.00606   0.00176   0.00782  -1.13085
   D16        3.13574  -0.00051  -0.00155  -0.00275  -0.00427   3.13147
   D17        0.01526  -0.00009  -0.00086   0.00061  -0.00026   0.01500
   D18        0.00769  -0.00060  -0.00528  -0.00468  -0.00994  -0.00225
   D19       -3.11280  -0.00017  -0.00458  -0.00132  -0.00593  -3.11873
   D20       -3.12998   0.00001  -0.00232  -0.00198  -0.00431  -3.13429
   D21       -0.00977   0.00011  -0.00120   0.00106  -0.00015  -0.00993
   D22       -0.00033   0.00007   0.00096  -0.00027   0.00069   0.00036
   D23        3.11987   0.00017   0.00208   0.00277   0.00485   3.12472
   D24       -0.01232   0.00092   0.00771   0.00797   0.01566   0.00335
   D25        3.13602   0.00086  -0.00134   0.01104   0.00961  -3.13756
   D26        3.10983   0.00052   0.00706   0.00490   0.01199   3.12182
   D27       -0.02502   0.00047  -0.00200   0.00798   0.00593  -0.01909
   D28       -0.00752   0.00051   0.00391   0.00538   0.00928   0.00176
   D29        3.13631  -0.00004   0.00043   0.00138   0.00181   3.13812
   D30       -3.12764   0.00041   0.00279   0.00232   0.00510  -3.12254
   D31        0.01619  -0.00014  -0.00069  -0.00167  -0.00237   0.01382
   D32        0.01202  -0.00086  -0.00704  -0.00809  -0.01511  -0.00309
   D33       -3.13607  -0.00081   0.00176  -0.01103  -0.00927   3.13784
   D34       -3.13188  -0.00030  -0.00345  -0.00398  -0.00743  -3.13930
   D35        0.00322  -0.00025   0.00535  -0.00692  -0.00159   0.00163
   D36        1.90032   0.00027   0.02709   0.00369   0.03081   1.93114
   D37       -2.67535   0.00034   0.02919   0.00269   0.03190  -2.64345
   D38        0.32440   0.00057   0.02176   0.00771   0.02948   0.35388
   D39       -1.14133  -0.00026   0.02068   0.00790   0.02860  -1.11273
   D40       -1.23334   0.00021   0.01640   0.00729   0.02369  -1.20965
   D41        0.47417   0.00028   0.01850   0.00629   0.02477   0.49894
   D42       -2.80927   0.00051   0.01107   0.01131   0.02236  -2.78691
   D43        2.00819  -0.00032   0.00999   0.01150   0.02147   2.02967
   D44        1.06495   0.00000   0.00044   0.00003   0.00047   1.06542
   D45       -3.09872   0.00002   0.00064   0.00008   0.00072  -3.09799
   D46       -1.04560   0.00000   0.00066  -0.00026   0.00041  -1.04520
   D47       -1.03467  -0.00002   0.00030   0.00008   0.00037  -1.03429
   D48        1.08485  -0.00001   0.00049   0.00013   0.00063   1.08548
   D49        3.13796  -0.00002   0.00052  -0.00021   0.00031   3.13827
   D50       -3.12446   0.00001   0.00047   0.00003   0.00049  -3.12397
   D51       -1.00494   0.00002   0.00066   0.00008   0.00074  -1.00420
   D52        1.04817   0.00001   0.00069  -0.00026   0.00043   1.04859
   D53       -1.07753   0.00000  -0.00224   0.00369   0.00146  -1.07607
   D54        1.04467  -0.00007  -0.00141   0.00325   0.00186   1.04652
   D55        3.12190   0.00005  -0.00159   0.00401   0.00244   3.12434
   D56        3.07831   0.00000  -0.00222   0.00334   0.00112   3.07943
   D57       -1.08268  -0.00007  -0.00139   0.00290   0.00151  -1.08116
   D58        0.99456   0.00005  -0.00157   0.00366   0.00209   0.99665
   D59        1.04415   0.00001  -0.00218   0.00355   0.00138   1.04553
   D60       -3.11683  -0.00006  -0.00135   0.00312   0.00177  -3.11506
   D61       -1.03960   0.00006  -0.00153   0.00388   0.00235  -1.03725
   D62       -0.90373   0.00008   0.01116  -0.00694   0.00425  -0.89947
   D63        2.21865  -0.00080   0.00159  -0.01095  -0.00933   2.20932
   D64       -3.04867   0.00038   0.01073  -0.00667   0.00408  -3.04459
   D65        0.07371  -0.00050   0.00116  -0.01068  -0.00950   0.06420
   D66        1.19150   0.00023   0.01087  -0.00775   0.00313   1.19463
   D67       -1.96931  -0.00065   0.00130  -0.01175  -0.01045  -1.97976
   D68        3.02057  -0.00068  -0.00371  -0.00400  -0.00772   3.01286
   D69       -0.10073   0.00025   0.00639   0.00022   0.00663  -0.09411
   D70       -3.03236   0.00095   0.01935  -0.01148   0.00784  -3.02451
   D71        0.08973   0.00007   0.00962  -0.01554  -0.00595   0.08378
   D72        0.04613  -0.00065  -0.02297   0.01730  -0.00560   0.04053
   D73       -0.05321  -0.00039  -0.01563   0.01664   0.00101  -0.05220
   D74        2.28517  -0.00122  -0.01093   0.01311   0.00212   2.28729
   D75       -1.04486  -0.00002  -0.00044   0.00060   0.00016  -1.04470
   D76        1.07544   0.00004  -0.00015   0.00068   0.00052   1.07596
   D77        3.09754   0.00000  -0.00033   0.00050   0.00017   3.09771
   D78       -3.13345  -0.00004  -0.00035   0.00026  -0.00009  -3.13354
   D79       -1.01315   0.00002  -0.00006   0.00033   0.00027  -1.01288
   D80        1.00895  -0.00001  -0.00023   0.00015  -0.00008   1.00887
   D81        1.06386  -0.00002  -0.00036   0.00039   0.00003   1.06389
   D82       -3.09903   0.00003  -0.00008   0.00047   0.00039  -3.09864
   D83       -1.07693   0.00000  -0.00025   0.00029   0.00003  -1.07689
   D84       -0.09913  -0.00001   0.00255  -0.00716  -0.00461  -0.10374
   D85        3.01004   0.00009   0.00440  -0.00661  -0.00222   3.00782
   D86       -2.21810  -0.00008   0.00242  -0.00733  -0.00492  -2.22302
   D87        0.89107   0.00002   0.00426  -0.00678  -0.00253   0.88854
   D88        2.03880  -0.00007   0.00247  -0.00726  -0.00479   2.03402
   D89       -1.13521   0.00003   0.00432  -0.00671  -0.00240  -1.13761
   D90        3.11069   0.00006   0.00005   0.00023   0.00027   3.11097
   D91        0.00899   0.00000   0.00098  -0.00118  -0.00021   0.00878
   D92       -0.00252  -0.00004  -0.00156  -0.00026  -0.00183  -0.00435
   D93       -3.10423  -0.00010  -0.00064  -0.00167  -0.00231  -3.10654
   D94       -3.10992  -0.00011  -0.00040  -0.00136  -0.00175  -3.11168
   D95       -0.00450  -0.00003  -0.00022  -0.00053  -0.00075  -0.00525
   D96        0.00723  -0.00003   0.00099  -0.00096   0.00004   0.00727
   D97        3.11265   0.00005   0.00117  -0.00013   0.00104   3.11370
   D98       -0.00316   0.00010   0.00158   0.00140   0.00299  -0.00017
   D99       -2.89869   0.00005  -0.00135   0.00439   0.00305  -2.89564
   D100       3.10205   0.00015   0.00074   0.00268   0.00341   3.10546
   D101       0.20652   0.00010  -0.00219   0.00566   0.00347   0.20999
   D102      -0.00961   0.00010  -0.00005   0.00190   0.00185  -0.00775
   D103       3.08668   0.00006   0.00084  -0.00102  -0.00019   3.08650
   D104      -3.11490   0.00001  -0.00023   0.00107   0.00084  -3.11406
   D105      -0.01861  -0.00003   0.00066  -0.00186  -0.00120  -0.01981
   D106       0.00777  -0.00012  -0.00092  -0.00201  -0.00293   0.00485
   D107       2.90342   0.00000   0.00199  -0.00492  -0.00293   2.90049
   D108      -3.08889  -0.00007  -0.00180   0.00090  -0.00089  -3.08979
   D109      -0.19325   0.00004   0.00112  -0.00201  -0.00090  -0.19414
   D110      -0.49165   0.00022   0.00106   0.01524   0.01622  -0.47543
   D111      -2.06916   0.00016   0.00080   0.01418   0.01496  -2.05420
   D112       1.17361   0.00007   0.00674   0.00979   0.01659   1.19020
   D113       2.76609   0.00017   0.00360   0.01199   0.01560   2.78169
   D114       2.94099   0.00015  -0.00231   0.01860   0.01622   2.95721
   D115       1.36349   0.00009  -0.00257   0.01754   0.01496   1.37844
   D116      -1.67693   0.00000   0.00337   0.01315   0.01659  -1.66034
   D117      -0.08445   0.00010   0.00023   0.01535   0.01560  -0.06885
   D118      -1.05736   0.00002   0.00004   0.00101   0.00105  -1.05632
   D119       3.10279   0.00002  -0.00084   0.00128   0.00044   3.10323
   D120       1.07848  -0.00002  -0.00048   0.00126   0.00078   1.07926
   D121       1.05151   0.00001   0.00006   0.00085   0.00090   1.05241
   D122      -1.07152   0.00001  -0.00083   0.00112   0.00030  -1.07123
   D123      -3.09583  -0.00004  -0.00047   0.00110   0.00063  -3.09520
   D124      -3.13928   0.00002   0.00014   0.00088   0.00102  -3.13826
   D125       1.02087   0.00002  -0.00075   0.00115   0.00041   1.02129
   D126      -1.00344  -0.00002  -0.00039   0.00114   0.00075  -1.00269
   D127       0.38733   0.00013  -0.00319   0.00918   0.00599   0.39332
   D128      -2.74637   0.00008  -0.00628   0.00884   0.00257  -2.74380
   D129       2.50887   0.00006  -0.00251   0.00898   0.00646   2.51534
   D130      -0.62482   0.00002  -0.00559   0.00863   0.00304  -0.62178
   D131      -1.74228   0.00017  -0.00266   0.00921   0.00656  -1.73572
   D132       1.40721   0.00013  -0.00574   0.00887   0.00314   1.41035
   D133      -3.13328   0.00037   0.00158  -0.00069   0.00090  -3.13238
   D134       0.01035  -0.00004  -0.00073  -0.00100  -0.00173   0.00862
   D135       0.00146   0.00041   0.00425  -0.00039   0.00387   0.00533
   D136      -3.13809  -0.00001   0.00195  -0.00070   0.00124  -3.13685
   D137       3.13206  -0.00030  -0.00123   0.00129   0.00005   3.13212
   D138       0.00516  -0.00009   0.00025  -0.00039  -0.00014   0.00501
   D139      -0.00349  -0.00032  -0.00359   0.00104  -0.00256  -0.00605
   D140      -3.13039  -0.00012  -0.00211  -0.00064  -0.00276  -3.13315
   D141       0.00112  -0.00036  -0.00342  -0.00041  -0.00384  -0.00272
   D142       3.01231  -0.00027  -0.01117   0.01584   0.00463   3.01694
   D143       3.14087   0.00002  -0.00134  -0.00013  -0.00146   3.13941
   D144      -0.13113   0.00011  -0.00910   0.01613   0.00701  -0.12412
   D145       0.00435   0.00011   0.00161  -0.00135   0.00026   0.00462
   D146      -3.11716   0.00012   0.00213  -0.00420  -0.00207  -3.11923
   D147       3.13126  -0.00009   0.00013   0.00034   0.00046   3.13173
   D148       0.00976  -0.00008   0.00065  -0.00252  -0.00187   0.00788
   D149      -0.00334   0.00014   0.00107   0.00108   0.00216  -0.00118
   D150      -3.02124   0.00006   0.00882  -0.01480  -0.00600  -3.02724
   D151       3.11849   0.00014   0.00055   0.00389   0.00445   3.12294
   D152       0.10059   0.00005   0.00829  -0.01198  -0.00370   0.09689
   D153      -1.51834   0.00017   0.01333   0.00599   0.01931  -1.49903
   D154       0.21933   0.00039   0.00896   0.01311   0.02210   0.24144
   D155       1.68615   0.00008   0.00886   0.01164   0.02053   1.70668
   D156       3.11161   0.00004   0.01156   0.00763   0.01919   3.13080
   D157       1.47323   0.00023   0.00420   0.02490   0.02908   1.50231
   D158      -3.07228   0.00045  -0.00016   0.03202   0.03188  -3.04040
   D159      -1.60547   0.00014  -0.00026   0.03055   0.03031  -1.57516
   D160      -0.18000   0.00010   0.00244   0.02654   0.02897  -0.15104
   D161       0.02263   0.00044   0.00995  -0.00725   0.00266   0.02529
   D162      -2.45948  -0.00038   0.01012  -0.01426  -0.00421  -2.46369
   D163       1.70882  -0.00012   0.00464   0.00129   0.00599   1.71481
   D164      -0.02924  -0.00031   0.00851  -0.00538   0.00321  -0.02603
   D165      -1.51242   0.00000   0.00785  -0.00335   0.00456  -1.50786
   D166      -2.93163   0.00008   0.00582   0.00027   0.00612  -2.92550
   D167      -0.60603  -0.00006   0.00361  -0.00409  -0.00049  -0.60651
   D168      -2.34409  -0.00025   0.00749  -0.01077  -0.00326  -2.34735
   D169       2.45592   0.00007   0.00683  -0.00874  -0.00191   2.45401
   D170       1.03671   0.00015   0.00480  -0.00511  -0.00035   1.03636
   D171       0.89863  -0.00029   0.00117  -0.00343  -0.00224   0.89639
   D172      -2.25965  -0.00028   0.00053  -0.00317  -0.00262  -2.26227
   D173       0.07148  -0.00015   0.00064  -0.00452  -0.00387   0.06761
   D174      -3.09987   0.00001   0.00125  -0.00078   0.00047  -3.09940
   D175      -3.05421  -0.00016   0.00127  -0.00478  -0.00351  -3.05771
   D176       0.05762   0.00000   0.00187  -0.00104   0.00084   0.05846
   D177      -1.15557  -0.00001   0.00129  -0.00172  -0.00043  -1.15600
   D178       0.89028   0.00000   0.00126  -0.00167  -0.00042   0.88986
   D179       3.01667  -0.00003   0.00135  -0.00196  -0.00062   3.01605
   D180       1.97017   0.00001   0.00069  -0.00148  -0.00079   1.96938
   D181      -2.26717   0.00001   0.00066  -0.00143  -0.00077  -2.26794
   D182      -0.14078  -0.00001   0.00075  -0.00172  -0.00097  -0.14176
   D183       3.07289  -0.00015  -0.00846   0.01224   0.00381   3.07670
   D184       1.35352  -0.00024  -0.01070   0.01334   0.00266   1.35618
   D185      -1.65212  -0.00046  -0.00330   0.00822   0.00488  -1.64724
   D186      -0.19774   0.00036  -0.00226   0.00810   0.00583  -0.19191
   D187      -1.47104   0.00003   0.00586  -0.00731  -0.00145  -1.47249
   D188       0.55684   0.00000   0.00513  -0.00699  -0.00186   0.55498
   D189       2.63216   0.00011   0.00558  -0.00700  -0.00143   2.63074
   D190       1.70023  -0.00012   0.00526  -0.01104  -0.00578   1.69445
   D191      -2.55508  -0.00016   0.00453  -0.01073  -0.00619  -2.56127
   D192      -0.47975  -0.00004   0.00498  -0.01074  -0.00576  -0.48551
   D193       0.71540   0.00008  -0.00374   0.00964   0.00589   0.72130
   D194      -2.49732   0.00048   0.00094   0.01196   0.01290  -2.48442
   D195      -1.35309  -0.00011  -0.00394   0.00974   0.00580  -1.34729
   D196       1.71738   0.00029   0.00074   0.01207   0.01281   1.73019
   D197       2.87287  -0.00010  -0.00394   0.00969   0.00575   2.87863
   D198      -0.33985   0.00029   0.00074   0.01202   0.01276  -0.32709
   D199       1.01714  -0.00019  -0.00177   0.00060  -0.00120   1.01594
   D200      -2.04826  -0.00064  -0.00680  -0.00192  -0.00873  -2.05700
   D201       0.00707  -0.00036  -0.00316  -0.00138  -0.00454   0.00253
   D202      -2.92780  -0.00062  -0.00401  -0.00536  -0.00936  -2.93717
   D203       3.07553   0.00006   0.00161   0.00105   0.00265   3.07819
   D204       0.14066  -0.00020   0.00076  -0.00293  -0.00217   0.13849
   D205       2.07915  -0.00021   0.00307  -0.00707  -0.00397   2.07517
   D206      -2.65251  -0.00024   0.00283  -0.00633  -0.00354  -2.65605
   D207       0.42175  -0.00015  -0.00172  -0.00243  -0.00421   0.41754
   D208      -1.18688  -0.00011   0.00131  -0.00466  -0.00334  -1.19022
   D209      -2.43239   0.00023  -0.00202   0.00830   0.00628  -2.42611
   D210      -0.34366   0.00018  -0.00226   0.00832   0.00606  -0.33761
   D211       1.73543   0.00008  -0.00263   0.00831   0.00568   1.74111
   D212       0.91334  -0.00002  -0.00287   0.00439   0.00153   0.91487
   D213       3.00207  -0.00006  -0.00311   0.00441   0.00131   3.00338
   D214      -1.20202  -0.00016  -0.00348   0.00440   0.00093  -1.20109
         Item               Value     Threshold  Converged?
 Maximum Force            0.005646     0.000450     NO 
 RMS     Force            0.000484     0.000300     NO 
 Maximum Displacement     0.155918     0.001800     NO 
 RMS     Displacement     0.037485     0.001200     NO 
 Predicted change in Energy=-3.058588D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.199620   -2.516980   -3.466220
      2          6           0       -3.424825   -1.184867   -3.641127
      3          6           0       -2.157163   -1.113428   -2.835315
      4          6           0       -1.724252   -0.230388   -1.856362
      5          7           0       -1.115221   -2.044317   -2.968933
      6          6           0       -0.111620   -1.706576   -2.091370
      7          7           0       -0.451063   -0.611168   -1.398936
      8          6           0       -5.283801   -0.692889   -0.122566
      9          6           0       -5.800663    0.350474    0.891525
     10          6           0       -5.090782    1.719845    0.758789
     11          6           0       -3.594519    1.597923    1.028167
     12          8           0       -3.163962    1.029497    2.085959
     13          8           0       -2.771799    2.077580    0.089566
     14          6           0       -2.403845   -3.982377    3.134679
     15          6           0       -1.090275   -3.624153    3.861729
     16          6           0       -0.247224   -2.620069    3.118948
     17          6           0       -0.356896   -2.029299    1.868802
     18          7           0        0.905157   -2.046083    3.683986
     19          6           0        1.439047   -1.145578    2.793406
     20          7           0        0.695097   -1.117560    1.680426
     21          6           0        4.522769   -4.159700   -1.380632
     22          6           0        5.020536   -2.786199   -1.878847
     23          6           0        4.050658   -1.676890   -1.572045
     24          6           0        3.044641   -1.554062   -0.624849
     25          7           0        4.019093   -0.468604   -2.287545
     26          6           0        3.022275    0.327627   -1.778570
     27          7           0        2.419931   -0.310343   -0.769947
     28          1           0       -5.126483   -2.496847   -4.051328
     29          1           0       -4.462135   -2.680464   -2.415150
     30          1           0       -3.613364   -3.380167   -3.810738
     31          1           0       -4.063985   -0.349676   -3.335000
     32          1           0       -3.203193   -1.031590   -4.708132
     33          1           0       -2.242828    0.622354   -1.445101
     34          1           0       -1.112675   -2.838902   -3.594982
     35          1           0        0.805829   -2.262119   -1.989286
     36          1           0       -4.214151   -0.887938    0.026087
     37          1           0       -5.429322   -0.342355   -1.154463
     38          1           0       -5.821107   -1.644356   -0.011395
     39          1           0       -6.881229    0.496223    0.753009
     40          1           0       -5.648162   -0.022242    1.911979
     41          1           0       -5.238259    2.146404   -0.239796
     42          1           0       -5.514470    2.419695    1.492948
     43          1           0       -3.028192   -3.092864    2.990050
     44          1           0       -2.975418   -4.707338    3.724723
     45          1           0       -2.206289   -4.430003    2.152421
     46          1           0       -1.333510   -3.220915    4.856358
     47          1           0       -0.506955   -4.542120    4.032108
     48          1           0       -1.119660   -2.167535    1.121376
     49          1           0        1.262865   -2.241614    4.610521
     50          1           0        2.297255   -0.520147    2.975442
     51          1           0        4.380107   -4.161541   -0.293095
     52          1           0        3.571060   -4.431699   -1.852786
     53          1           0        5.255404   -4.938741   -1.618818
     54          1           0        5.189432   -2.833986   -2.964719
     55          1           0        5.997308   -2.566950   -1.422863
     56          1           0        2.731465   -2.252495    0.131955
     57          1           0        4.624386   -0.228379   -3.062624
     58          1           0        2.747574    1.305360   -2.137384
     59          8           0       -0.654393    1.302128    0.995661
     60          1           0       -1.062234    0.915810    1.805987
     61          1           0       -1.542282    1.728492    0.471986
     62          6           0        3.121759    2.502488    1.465024
     63          8           0        2.426335    1.458977    1.634458
     64          7           0        2.561359    3.688122    1.069178
     65          6           0        1.117746    3.856905    0.894620
     66          6           0        0.610928    3.402890   -0.482351
     67          8           0        1.056289    2.333582   -1.016492
     68          7           0       -0.368680    4.151821   -1.035637
     69          1           0        0.596885    3.209526    1.611487
     70          1           0        0.852538    4.900659    1.095187
     71          1           0        3.165053    4.485732    0.911446
     72          1           0       -0.706418    4.958392   -0.520719
     73          6           0       -1.147410    3.740251   -2.218743
     74          1           0       -1.291786    4.598149   -2.883618
     75          1           0       -0.593745    2.960177   -2.745104
     76          1           0       -2.114779    3.340944   -1.893215
     77          6           0        4.620818    2.507796    1.712412
     78          1           0        4.809130    2.352474    2.781373
     79          1           0        5.076887    1.671468    1.172877
     80          1           0        5.106739    3.440160    1.406325
     81         29           0        0.798398    0.362666    0.155817
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0980270      0.0735837      0.0671468
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5220.3081656993 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34216 LenP2D=  124767.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.001701    0.002340    0.000280 Ang=   0.33 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47656347     A.U. after   18 cycles
            NFock= 18  Conv=0.42D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7517,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34216 LenP2D=  124767.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000031062    0.000011458    0.000027728
      3        6           0.000078623   -0.000032406   -0.000000571
      4        6          -0.000248928    0.000338891    0.000055627
      5        7           0.000081474    0.000089962    0.000077666
      6        6          -0.000121715    0.000474428   -0.000313599
      7        7          -0.000646277   -0.000663171    0.001103675
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000011300    0.000128736    0.000025897
     10        6           0.000189729   -0.000346799    0.000094904
     11        6          -0.000362778    0.000372427   -0.000662781
     12        8          -0.000208975   -0.000108882    0.000244751
     13        8           0.001894409   -0.000091346   -0.000418264
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000027754    0.000009118   -0.000000239
     16        6          -0.000058686   -0.000056592   -0.000180981
     17        6           0.000030202    0.000124651   -0.000055945
     18        7          -0.000003923   -0.000112079    0.000174663
     19        6          -0.000180677   -0.000068949   -0.000253114
     20        7           0.000444590    0.000043389   -0.000156931
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000026911    0.000013683    0.000101083
     23        6           0.000070620    0.000067834    0.000312856
     24        6           0.000423482   -0.000517975    0.000138372
     25        7           0.000181684   -0.000171848   -0.000093502
     26        6           0.000385771    0.000338514   -0.000111654
     27        7           0.000948925    0.000584120    0.000620664
     28        1          -0.000001803   -0.000012488    0.000005774
     29        1          -0.000001274    0.000006685   -0.000013775
     30        1           0.000012923    0.000006535    0.000003453
     31        1          -0.000010322   -0.000003189   -0.000015839
     32        1          -0.000001994   -0.000010066    0.000010024
     33        1          -0.000042797    0.000001253   -0.000250689
     34        1           0.000024733   -0.000046643    0.000041483
     35        1           0.000034801   -0.000077601    0.000089617
     36        1           0.000010938   -0.000033867    0.000028619
     37        1           0.000037101    0.000003569   -0.000007228
     38        1          -0.000006462   -0.000010432   -0.000006279
     39        1          -0.000004023    0.000002606   -0.000008967
     40        1          -0.000006244   -0.000025016   -0.000011713
     41        1          -0.000040187    0.000050115    0.000002704
     42        1           0.000009464    0.000087779   -0.000020652
     43        1           0.000004883    0.000005778   -0.000009337
     44        1           0.000009890    0.000001668    0.000015950
     45        1          -0.000002568    0.000016673    0.000006606
     46        1           0.000042169    0.000027178   -0.000006324
     47        1          -0.000024914    0.000007672    0.000036074
     48        1          -0.000015157    0.000027454    0.000017586
     49        1           0.000021640    0.000012686    0.000014147
     50        1           0.000084522    0.000040674    0.000038213
     51        1           0.000013125    0.000000526   -0.000003064
     52        1           0.000006281   -0.000025269    0.000013848
     53        1           0.000006928    0.000008520   -0.000014874
     54        1           0.000072798   -0.000006482   -0.000027643
     55        1          -0.000043644    0.000031139   -0.000054933
     56        1          -0.000007838    0.000067454   -0.000020402
     57        1           0.000004995    0.000082077    0.000041408
     58        1          -0.000122611    0.000023085    0.000090632
     59        8           0.000649500    0.000120966   -0.001680561
     60        1          -0.000296386   -0.000445480    0.000421810
     61        1          -0.003717267   -0.001006083    0.001431024
     62        6          -0.000096411   -0.000150216    0.000311884
     63        8           0.001350166   -0.000335023   -0.001452263
     64        7           0.000061235   -0.000133485    0.000023511
     65        6           0.000051405   -0.000101470   -0.000055971
     66        6          -0.000318821   -0.000208637   -0.000383521
     67        8           0.000338262   -0.000025537    0.000280943
     68        7           0.000100559    0.000101305    0.000103107
     69        1          -0.000044208    0.000010187    0.000122357
     70        1          -0.000055335    0.000022221   -0.000067340
     71        1           0.000044955    0.000034464    0.000137658
     72        1          -0.000018817    0.000066961   -0.000057576
     73        6           0.000071313   -0.000023597   -0.000069291
     74        1           0.000005077    0.000007340    0.000050044
     75        1          -0.000037579    0.000019910   -0.000026738
     76        1          -0.000036503   -0.000017728    0.000004808
     77        6          -0.000072281   -0.000042111   -0.000065896
     78        1           0.000023705    0.000019319    0.000012102
     79        1          -0.000010537    0.000011616   -0.000028724
     80        1          -0.000027276   -0.000000940    0.000003141
     81       29          -0.000878327    0.001270859    0.000266535
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003717267 RMS     0.000397724

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002328886 RMS     0.000239396
 Search for a local minimum.
 Step number   6 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
                                                      6
 DE= -3.78D-04 DEPred=-3.06D-04 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 1.37D-01 DXNew= 1.4270D+00 4.1061D-01
 Trust test= 1.24D+00 RLast= 1.37D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00295
     Eigenvalues ---    0.00372   0.00399   0.00476   0.00527   0.00548
     Eigenvalues ---    0.00644   0.00692   0.00719   0.00772   0.00832
     Eigenvalues ---    0.01078   0.01147   0.01247   0.01277   0.01300
     Eigenvalues ---    0.01367   0.01386   0.01387   0.01414   0.01439
     Eigenvalues ---    0.01562   0.01578   0.01714   0.01812   0.01827
     Eigenvalues ---    0.01831   0.01896   0.01915   0.01965   0.02054
     Eigenvalues ---    0.02094   0.02129   0.02144   0.02200   0.02268
     Eigenvalues ---    0.02277   0.02283   0.02424   0.02603   0.02880
     Eigenvalues ---    0.02921   0.03205   0.03339   0.03442   0.03651
     Eigenvalues ---    0.03896   0.04031   0.04124   0.04332   0.04414
     Eigenvalues ---    0.04784   0.05173   0.05286   0.05350   0.05376
     Eigenvalues ---    0.05378   0.05397   0.05407   0.05439   0.05453
     Eigenvalues ---    0.05470   0.05511   0.05511   0.05539   0.05952
     Eigenvalues ---    0.06534   0.06775   0.06893   0.06925   0.07314
     Eigenvalues ---    0.07409   0.07467   0.07477   0.07635   0.08267
     Eigenvalues ---    0.08874   0.09086   0.09113   0.09345   0.09453
     Eigenvalues ---    0.09506   0.09560   0.09857   0.10049   0.10450
     Eigenvalues ---    0.11139   0.11710   0.12022   0.12327   0.12823
     Eigenvalues ---    0.12931   0.12952   0.13032   0.13447   0.14030
     Eigenvalues ---    0.15239   0.15809   0.15971   0.15984   0.15987
     Eigenvalues ---    0.15992   0.15993   0.15996   0.15996   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16004   0.16012   0.16030
     Eigenvalues ---    0.16647   0.17545   0.17639   0.20204   0.21216
     Eigenvalues ---    0.21527   0.21605   0.21839   0.22060   0.22192
     Eigenvalues ---    0.22441   0.22728   0.22848   0.23022   0.23418
     Eigenvalues ---    0.23478   0.24252   0.24391   0.24662   0.24875
     Eigenvalues ---    0.24937   0.24985   0.25092   0.25545   0.27183
     Eigenvalues ---    0.27677   0.27964   0.28090   0.28100   0.28195
     Eigenvalues ---    0.29434   0.30555   0.30832   0.31422   0.31575
     Eigenvalues ---    0.31688   0.33593   0.33625   0.33640   0.33682
     Eigenvalues ---    0.33692   0.33749   0.33759   0.33761   0.33803
     Eigenvalues ---    0.33858   0.33950   0.33972   0.33981   0.34024
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34106   0.34125   0.34165   0.34173   0.34175
     Eigenvalues ---    0.34223   0.34226   0.34259   0.34264   0.34283
     Eigenvalues ---    0.34600   0.34958   0.35059   0.35907   0.36300
     Eigenvalues ---    0.36308   0.36316   0.36323   0.36366   0.39040
     Eigenvalues ---    0.39481   0.39749   0.42365   0.42525   0.42711
     Eigenvalues ---    0.45083   0.45160   0.45231   0.45491   0.45593
     Eigenvalues ---    0.45606   0.45688   0.45700   0.48664   0.48718
     Eigenvalues ---    0.48902   0.49016   0.49216   0.54797   0.54966
     Eigenvalues ---    0.55111   0.55577   0.55818   0.71224   0.71358
     Eigenvalues ---    0.744651000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3
 RFO step:  Lambda=-9.88358202D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.55228   -0.39477   -0.14644   -0.01107
 Iteration  1 RMS(Cart)=  0.04019336 RMS(Int)=  0.00031359
 Iteration  2 RMS(Cart)=  0.00052963 RMS(Int)=  0.00003028
 New curvilinear step failed, DQL= 1.56D-06 SP=-1.11D-01.
 ITry= 1 IFail=1 DXMaxC= 1.78D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03699382 RMS(Int)=  0.00026710
 Iteration  2 RMS(Cart)=  0.00045219 RMS(Int)=  0.00002609
 New curvilinear step failed, DQL= 1.17D-06 SP=-1.47D-01.
 ITry= 2 IFail=1 DXMaxC= 1.67D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03384751 RMS(Int)=  0.00022603
 Iteration  2 RMS(Cart)=  0.00038326 RMS(Int)=  0.00002252
 New curvilinear step failed, DQL= 8.71D-07 SP=-1.87D-01.
 ITry= 3 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03077121 RMS(Int)=  0.00019020
 Iteration  2 RMS(Cart)=  0.00032258 RMS(Int)=  0.00001959
 New curvilinear step failed, DQL= 6.40D-07 SP=-2.16D-01.
 ITry= 4 IFail=1 DXMaxC= 1.45D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02778863 RMS(Int)=  0.00015929
 Iteration  2 RMS(Cart)=  0.00026980 RMS(Int)=  0.00001731
 New curvilinear step failed, DQL= 4.62D-07 SP=-2.26D-01.
 ITry= 5 IFail=1 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02493386 RMS(Int)=  0.00013288
 Iteration  2 RMS(Cart)=  0.00022446 RMS(Int)=  0.00001565
 New curvilinear step failed, DQL= 3.26D-07 SP=-2.23D-01.
 ITry= 6 IFail=1 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02225647 RMS(Int)=  0.00011039
 Iteration  2 RMS(Cart)=  0.00018594 RMS(Int)=  0.00001457
 New curvilinear step failed, DQL= 2.24D-07 SP=-2.11D-01.
 ITry= 7 IFail=1 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01982888 RMS(Int)=  0.00009116
 Iteration  2 RMS(Cart)=  0.00015274 RMS(Int)=  0.00001398
 New curvilinear step failed, DQL= 1.49D-07 SP=-2.00D-01.
 ITry= 8 IFail=1 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01775397 RMS(Int)=  0.00007463
 Iteration  2 RMS(Cart)=  0.00012484 RMS(Int)=  0.00001378
 New curvilinear step failed, DQL= 9.41D-08 SP=-1.83D-01.
 ITry= 9 IFail=1 DXMaxC= 8.89D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01616834 RMS(Int)=  0.00006083
 Iteration  2 RMS(Cart)=  0.00010161 RMS(Int)=  0.00001390
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00001390
 ITry=10 IFail=0 DXMaxC= 7.77D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69437  -0.00007   0.00000   0.00000   0.00000  -7.69437
    Y1        4.79987   0.00007  -0.00001   0.00000   0.00000   4.79987
    Z1        6.72641   0.00007  -0.00002   0.00000   0.00000   6.72641
    X8       -9.88380  -0.00005   0.00000   0.00000   0.00000  -9.88380
    Y8        1.69836  -0.00017   0.00000   0.00000   0.00000   1.69836
    Z8        0.27729  -0.00002   0.00002   0.00000   0.00000   0.27729
   X14       -4.28474   0.00006   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833   0.00008   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63735  -0.00005   0.00000   0.00000   0.00000  -5.63735
   X21        8.85523   0.00013   0.00001   0.00000   0.00000   8.85523
   Y21        7.56515  -0.00009   0.00000   0.00000   0.00000   7.56515
   Z21        2.81229  -0.00001   0.00000   0.00000   0.00000   2.81229
    R1        2.93086  -0.00009   0.00017  -0.00085   0.00007   2.93093
    R2        2.07167   0.00000  -0.00001   0.00001   0.00001   2.07168
    R3        2.07043   0.00001   0.00004   0.00010   0.00005   2.07048
    R4        2.07653   0.00001  -0.00004   0.00003  -0.00004   2.07649
    R5        2.84176  -0.00012   0.00026  -0.00042   0.00019   2.84196
    R6        2.06990   0.00001  -0.00007   0.00005  -0.00006   2.06984
    R7        2.07965   0.00001  -0.00004   0.00003  -0.00004   2.07962
    R8        2.62224  -0.00005   0.00016  -0.00034   0.00011   2.62236
    R9        2.65239   0.00006   0.00016   0.00037   0.00020   2.65259
   R10        2.65588  -0.00004   0.00003  -0.00057  -0.00004   2.65584
   R11        2.03988   0.00012   0.00008   0.00042   0.00012   2.04000
   R12        2.59891  -0.00005   0.00007   0.00049   0.00011   2.59901
   R13        1.91162  -0.00001  -0.00003  -0.00005  -0.00003   1.91159
   R14        2.53153   0.00019   0.00004   0.00035   0.00007   2.53160
   R15        2.03597  -0.00002   0.00009  -0.00004   0.00009   2.03605
   R16        4.19449   0.00095   0.00744   0.02382   0.00980   4.20430
   R17        2.91786   0.00014  -0.00013   0.00072  -0.00005   2.91781
   R18        2.07379   0.00000  -0.00006  -0.00005  -0.00007   2.07372
   R19        2.07772  -0.00001   0.00001  -0.00005   0.00001   2.07773
   R20        2.07556  -0.00001   0.00000  -0.00004  -0.00001   2.07555
   R21        2.92555   0.00019   0.00003   0.00193   0.00023   2.92578
   R22        2.07703   0.00000  -0.00002  -0.00004  -0.00003   2.07700
   R23        2.07311   0.00000   0.00008   0.00006   0.00008   2.07319
   R24        2.88221  -0.00020  -0.00040  -0.00101  -0.00050   2.88171
   R25        2.07084  -0.00001   0.00001  -0.00010   0.00000   2.07085
   R26        2.07723  -0.00004  -0.00007  -0.00028  -0.00010   2.07713
   R27        2.41072  -0.00036  -0.00022  -0.00124  -0.00035   2.41037
   R28        2.52681   0.00040   0.00044   0.00191   0.00063   2.52743
   R29        4.01253   0.00012  -0.00142  -0.00270  -0.00170   4.01083
   R30        2.52108  -0.00177  -0.00558  -0.02700  -0.00827   2.51282
   R31        2.91679   0.00006   0.00016   0.00010   0.00019   2.91698
   R32        2.07178  -0.00001   0.00000  -0.00004  -0.00002   2.07176
   R33        2.07045  -0.00001  -0.00001  -0.00006  -0.00001   2.07044
   R34        2.07374   0.00001   0.00000   0.00006   0.00001   2.07374
   R35        2.84756  -0.00005   0.00010  -0.00074   0.00002   2.84759
   R36        2.07960  -0.00001  -0.00005  -0.00008  -0.00006   2.07955
   R37        2.08038  -0.00001  -0.00002  -0.00006  -0.00003   2.08035
   R38        2.62114  -0.00008  -0.00005  -0.00050  -0.00012   2.62102
   R39        2.65687   0.00000   0.00014  -0.00001   0.00015   2.65702
   R40        2.65468   0.00004   0.00025  -0.00026   0.00021   2.65488
   R41        2.03491   0.00003   0.00001   0.00011   0.00002   2.03493
   R42        2.59731  -0.00008  -0.00020  -0.00021  -0.00020   2.59711
   R43        1.91288   0.00000  -0.00001  -0.00001  -0.00001   1.91287
   R44        2.53038   0.00005   0.00013   0.00012   0.00014   2.53052
   R45        2.03602   0.00003   0.00015   0.00025   0.00018   2.03620
   R46        4.02035   0.00021   0.00317  -0.00237   0.00292   4.02327
   R47        2.91685   0.00010   0.00021   0.00102   0.00032   2.91717
   R48        2.07276   0.00000   0.00000   0.00001   0.00000   2.07276
   R49        2.07239  -0.00001  -0.00004  -0.00004  -0.00005   2.07233
   R50        2.07043   0.00001   0.00004   0.00005   0.00006   2.07049
   R51        2.84425   0.00002   0.00009   0.00047   0.00014   2.84438
   R52        2.07864  -0.00002  -0.00003  -0.00009  -0.00004   2.07860
   R53        2.07876  -0.00002  -0.00009  -0.00016  -0.00011   2.07866
   R54        2.62144   0.00007  -0.00030  -0.00024  -0.00032   2.62111
   R55        2.65430  -0.00015   0.00037   0.00000   0.00037   2.65467
   R56        2.64437  -0.00002   0.00016  -0.00042   0.00012   2.64448
   R57        2.03410   0.00006  -0.00001   0.00014   0.00000   2.03411
   R58        2.59567   0.00013  -0.00048  -0.00009  -0.00049   2.59518
   R59        1.91305   0.00001   0.00000   0.00005   0.00001   1.91305
   R60        2.52626   0.00019   0.00050   0.00069   0.00058   2.52684
   R61        2.03545   0.00004   0.00038   0.00034   0.00042   2.03586
   R62        3.75069   0.00213   0.00958   0.01087   0.01066   3.76135
   R63        1.86328  -0.00030  -0.00010  -0.00061  -0.00016   1.86312
   R64        2.10801   0.00233   0.00367   0.01736   0.00542   2.11343
   R65        3.63424   0.00215   0.00734   0.01176   0.00851   3.64275
   R66        2.39126   0.00020  -0.00003  -0.00010  -0.00004   2.39121
   R67        2.58863   0.00014   0.00018   0.00082   0.00027   2.58889
   R68        2.87115  -0.00007  -0.00014  -0.00025  -0.00017   2.87098
   R69        4.64368   0.00175   0.01575   0.06819   0.02257   4.66625
   R70        2.76635   0.00009  -0.00005   0.00007  -0.00004   2.76632
   R71        1.91368   0.00001   0.00000   0.00001   0.00000   1.91368
   R72        2.90246  -0.00004   0.00001  -0.00019  -0.00001   2.90245
   R73        2.07379  -0.00005  -0.00003  -0.00031  -0.00006   2.07373
   R74        2.07008   0.00001   0.00005   0.00013   0.00006   2.07014
   R75        2.41047   0.00028  -0.00001   0.00054   0.00004   2.41051
   R76        2.55404  -0.00015  -0.00011  -0.00015  -0.00012   2.55391
   R77        4.36086   0.00009   0.00197   0.00482   0.00245   4.36331
   R78        1.91764  -0.00001  -0.00006  -0.00010  -0.00007   1.91757
   R79        2.78730  -0.00004  -0.00019  -0.00044  -0.00024   2.78706
   R80        2.06914   0.00002   0.00006   0.00015   0.00007   2.06921
   R81        2.06328  -0.00002  -0.00003  -0.00011  -0.00004   2.06324
   R82        2.07114   0.00002  -0.00004   0.00004  -0.00003   2.07111
   R83        2.07204   0.00000   0.00002  -0.00001   0.00002   2.07206
   R84        2.06883  -0.00001   0.00000  -0.00003   0.00000   2.06883
   R85        2.06932  -0.00001  -0.00003  -0.00003  -0.00003   2.06929
    A1        1.92452  -0.00002   0.00014  -0.00004   0.00012   1.92465
    A2        1.93483   0.00001  -0.00003   0.00002  -0.00003   1.93481
    A3        1.95284  -0.00001   0.00000  -0.00012   0.00000   1.95283
    A4        1.88829   0.00001  -0.00004   0.00009  -0.00005   1.88824
    A5        1.87356   0.00001  -0.00004   0.00009  -0.00004   1.87352
    A6        1.88746   0.00000  -0.00002  -0.00003  -0.00001   1.88744
    A7        1.98394  -0.00015   0.00036  -0.00064   0.00024   1.98418
    A8        1.90909   0.00002  -0.00009  -0.00074  -0.00016   1.90894
    A9        1.90665   0.00006  -0.00014   0.00084  -0.00003   1.90662
   A10        1.88169   0.00004  -0.00001  -0.00028  -0.00002   1.88167
   A11        1.92107   0.00005  -0.00002   0.00075   0.00007   1.92114
   A12        1.85698  -0.00002  -0.00013   0.00008  -0.00013   1.85685
   A13        2.30670  -0.00009   0.00014  -0.00109   0.00003   2.30673
   A14        2.14511  -0.00002   0.00000   0.00068   0.00007   2.14518
   A15        1.83135   0.00011  -0.00013   0.00039  -0.00009   1.83126
   A16        1.91753  -0.00004  -0.00001  -0.00004  -0.00004   1.91749
   A17        2.24160   0.00015   0.00052   0.00162   0.00069   2.24229
   A18        2.12378  -0.00010  -0.00054  -0.00155  -0.00068   2.12310
   A19        1.89452  -0.00007   0.00017  -0.00044   0.00012   1.89464
   A20        2.19165   0.00003  -0.00003   0.00020   0.00000   2.19165
   A21        2.19687   0.00004  -0.00011   0.00026  -0.00008   2.19679
   A22        1.92381   0.00000  -0.00017  -0.00017  -0.00021   1.92360
   A23        2.15945  -0.00001   0.00007  -0.00013   0.00006   2.15951
   A24        2.19991   0.00001   0.00010   0.00036   0.00014   2.20006
   A25        1.85756   0.00001   0.00018   0.00032   0.00020   1.85776
   A26        2.23834   0.00026   0.00098   0.00193   0.00116   2.23950
   A27        2.18728  -0.00027  -0.00113  -0.00226  -0.00136   2.18593
   A28        1.93629   0.00000  -0.00010  -0.00006  -0.00010   1.93619
   A29        1.93549   0.00002   0.00006   0.00023   0.00008   1.93556
   A30        1.93386  -0.00001  -0.00009  -0.00007  -0.00010   1.93376
   A31        1.88894  -0.00003   0.00000  -0.00069  -0.00007   1.88887
   A32        1.88509   0.00002   0.00010   0.00040   0.00015   1.88524
   A33        1.88224   0.00001   0.00004   0.00019   0.00005   1.88229
   A34        1.96914   0.00006   0.00005   0.00295   0.00035   1.96949
   A35        1.91339   0.00001   0.00016   0.00009   0.00017   1.91355
   A36        1.91220  -0.00003  -0.00018  -0.00086  -0.00027   1.91193
   A37        1.89938  -0.00001  -0.00009  -0.00051  -0.00014   1.89924
   A38        1.89286  -0.00004   0.00015  -0.00102   0.00004   1.89291
   A39        1.87438   0.00000  -0.00008  -0.00083  -0.00017   1.87421
   A40        1.94334  -0.00040  -0.00075  -0.00141  -0.00089   1.94245
   A41        1.93984   0.00006   0.00024   0.00087   0.00032   1.94016
   A42        1.90620   0.00007  -0.00024  -0.00188  -0.00043   1.90578
   A43        1.90084   0.00014   0.00022   0.00142   0.00036   1.90120
   A44        1.88711   0.00016   0.00026  -0.00018   0.00024   1.88735
   A45        1.88484  -0.00002   0.00031   0.00123   0.00043   1.88528
   A46        2.10967   0.00005  -0.00010   0.00049  -0.00003   2.10964
   A47        2.03864  -0.00006   0.00002   0.00038   0.00007   2.03870
   A48        2.13439   0.00001   0.00005  -0.00108  -0.00014   2.13425
   A49        1.82203   0.00003  -0.00064  -0.00191  -0.00096   1.82107
   A50        1.84624  -0.00002   0.00167   0.00291   0.00190   1.84814
   A51        1.93744  -0.00001  -0.00004  -0.00009  -0.00005   1.93739
   A52        1.92182   0.00000   0.00019   0.00006   0.00019   1.92201
   A53        1.94238   0.00001  -0.00009   0.00003  -0.00009   1.94229
   A54        1.88684   0.00000   0.00007   0.00016   0.00009   1.88693
   A55        1.89167   0.00000  -0.00001   0.00014   0.00001   1.89168
   A56        1.88185  -0.00001  -0.00011  -0.00029  -0.00014   1.88170
   A57        1.98077  -0.00014   0.00002  -0.00258  -0.00026   1.98051
   A58        1.89935   0.00004   0.00008   0.00067   0.00016   1.89950
   A59        1.90743   0.00004  -0.00013   0.00042  -0.00008   1.90735
   A60        1.90183   0.00004   0.00006   0.00065   0.00013   1.90196
   A61        1.91290   0.00004   0.00009   0.00071   0.00017   1.91307
   A62        1.85748  -0.00002  -0.00014   0.00030  -0.00011   1.85737
   A63        2.32382  -0.00019  -0.00026  -0.00215  -0.00051   2.32331
   A64        2.13235   0.00022   0.00028   0.00211   0.00053   2.13287
   A65        1.82673  -0.00003   0.00000   0.00009   0.00000   1.82673
   A66        1.91567   0.00003  -0.00021  -0.00020  -0.00022   1.91545
   A67        2.24839  -0.00003  -0.00008  -0.00006  -0.00009   2.24830
   A68        2.11846   0.00000   0.00032   0.00028   0.00034   2.11879
   A69        1.90229   0.00006   0.00025   0.00019   0.00027   1.90256
   A70        2.18786  -0.00002  -0.00005   0.00000  -0.00004   2.18781
   A71        2.19245  -0.00004  -0.00018  -0.00022  -0.00020   2.19225
   A72        1.91396  -0.00002  -0.00027  -0.00053  -0.00034   1.91363
   A73        2.18985   0.00002  -0.00002   0.00050   0.00003   2.18988
   A74        2.17833   0.00001   0.00024   0.00017   0.00026   2.17859
   A75        1.86609  -0.00004   0.00024   0.00042   0.00029   1.86638
   A76        2.19447  -0.00006   0.00001  -0.00164  -0.00021   2.19426
   A77        2.19350   0.00009  -0.00045  -0.00045  -0.00044   2.19306
   A78        1.94279   0.00000   0.00006   0.00007   0.00006   1.94285
   A79        1.94078  -0.00004  -0.00019  -0.00051  -0.00023   1.94054
   A80        1.92507   0.00002   0.00019   0.00027   0.00021   1.92527
   A81        1.88977   0.00002   0.00000   0.00022   0.00003   1.88979
   A82        1.87688  -0.00001  -0.00008  -0.00022  -0.00011   1.87677
   A83        1.88636   0.00001   0.00003   0.00017   0.00005   1.88641
   A84        1.96301  -0.00016  -0.00024  -0.00035  -0.00029   1.96272
   A85        1.90657   0.00001   0.00012   0.00019   0.00014   1.90671
   A86        1.90700   0.00006  -0.00014  -0.00037  -0.00017   1.90683
   A87        1.90942   0.00009   0.00010   0.00097   0.00020   1.90962
   A88        1.91855   0.00003   0.00024  -0.00042   0.00020   1.91876
   A89        1.85618  -0.00002  -0.00007   0.00000  -0.00007   1.85611
   A90        2.30738  -0.00021  -0.00072  -0.00156  -0.00088   2.30650
   A91        2.14679   0.00030   0.00053   0.00224   0.00075   2.14754
   A92        1.82901  -0.00009   0.00020  -0.00067   0.00013   1.82914
   A93        1.90885   0.00037  -0.00026   0.00156  -0.00011   1.90875
   A94        2.25702  -0.00021  -0.00016  -0.00099  -0.00026   2.25676
   A95        2.11731  -0.00015   0.00043  -0.00058   0.00037   2.11768
   A96        1.90309  -0.00011   0.00009  -0.00027   0.00006   1.90315
   A97        2.19039  -0.00001   0.00011  -0.00037   0.00007   2.19046
   A98        2.18960   0.00012  -0.00018   0.00051  -0.00013   2.18948
   A99        1.90702   0.00030  -0.00022   0.00098  -0.00012   1.90690
   A100       2.19918  -0.00013   0.00010   0.00027   0.00012   2.19931
   A101       2.17684  -0.00018   0.00015  -0.00129   0.00002   2.17686
   A102       1.87678  -0.00047   0.00022  -0.00168   0.00003   1.87681
   A103       2.23666   0.00022   0.00107   0.00306   0.00134   2.23800
   A104       2.16302   0.00026  -0.00047   0.00039  -0.00047   2.16255
   A105       1.77862  -0.00038   0.00018  -0.00321  -0.00016   1.77846
   A106       2.07141   0.00016  -0.00013  -0.00446  -0.00057   2.07084
   A107       2.19318   0.00026   0.00211   0.00443   0.00253   2.19572
   A108       2.09071   0.00031   0.00108   0.00347   0.00134   2.09205
   A109       2.12659   0.00018  -0.00015  -0.00013  -0.00016   2.12643
   A110       2.12153  -0.00008   0.00021   0.00061   0.00028   2.12180
   A111       2.03495  -0.00010  -0.00007  -0.00048  -0.00012   2.03483
   A112       2.28025  -0.00052  -0.00207  -0.00925  -0.00300   2.27725
   A113       2.13848   0.00001  -0.00033  -0.00137  -0.00047   2.13801
   A114       2.07469  -0.00004   0.00019   0.00055   0.00024   2.07494
   A115       2.06974   0.00002   0.00019   0.00088   0.00028   2.07002
   A116       1.98038  -0.00011  -0.00052  -0.00066  -0.00059   1.97979
   A117       1.89879   0.00006   0.00005   0.00027   0.00008   1.89887
   A118       1.90368   0.00009   0.00028   0.00129   0.00041   1.90409
   A119       1.82827   0.00002   0.00014  -0.00076   0.00006   1.82834
   A120       1.94541  -0.00003   0.00013   0.00026   0.00016   1.94557
   A121       1.90453  -0.00003  -0.00008  -0.00049  -0.00013   1.90440
   A122       2.10366   0.00015   0.00004   0.00123   0.00014   2.10380
   A123       2.02905   0.00002   0.00018   0.00026   0.00021   2.02926
   A124       2.14858  -0.00016  -0.00013  -0.00122  -0.00025   2.14833
   A125       2.05355  -0.00006  -0.00151  -0.00456  -0.00198   2.05157
   A126       2.06456  -0.00004   0.00003  -0.00039  -0.00001   2.06456
   A127       2.16086   0.00002   0.00010   0.00014   0.00011   2.16097
   A128       2.04101   0.00001   0.00013   0.00032   0.00016   2.04117
   A129       1.91565   0.00005   0.00018   0.00082   0.00027   1.91591
   A130       1.89476   0.00000  -0.00014  -0.00010  -0.00015   1.89461
   A131       1.90648   0.00000   0.00004   0.00024   0.00006   1.90655
   A132       1.91125  -0.00002  -0.00006  -0.00009  -0.00007   1.91118
   A133       1.92776  -0.00002  -0.00005  -0.00050  -0.00010   1.92766
   A134       1.90759  -0.00002   0.00002  -0.00036  -0.00002   1.90758
   A135       1.90466   0.00004   0.00012   0.00050   0.00017   1.90483
   A136       1.90510   0.00000  -0.00006  -0.00007  -0.00006   1.90503
   A137       1.97717  -0.00004  -0.00016  -0.00037  -0.00020   1.97698
   A138       1.87622  -0.00003  -0.00002  -0.00047  -0.00007   1.87615
   A139       1.89326   0.00001   0.00012   0.00022   0.00014   1.89340
   A140       1.90480   0.00002   0.00000   0.00018   0.00002   1.90482
   A141       1.74099   0.00024   0.00291   0.01236   0.00411   1.74510
   A142       1.55520   0.00016   0.00033   0.00275   0.00061   1.55581
   A143       1.66592  -0.00033  -0.00184  -0.00987  -0.00284   1.66307
   A144       1.65267  -0.00004  -0.00055  -0.00316  -0.00084   1.65183
   A145       1.70924  -0.00004   0.00015  -0.00357  -0.00019   1.70905
   A146       1.56105   0.00023  -0.00010  -0.00268  -0.00036   1.56068
   A147       1.48204  -0.00018  -0.00103  -0.00374  -0.00139   1.48065
   A148       1.46128  -0.00004   0.00068   0.00171   0.00087   1.46216
   A149       1.53214  -0.00003   0.00050   0.00551   0.00105   1.53319
   A150       1.59054   0.00019   0.00053   0.00460   0.00101   1.59154
   A151       1.45962  -0.00014  -0.00046   0.00145  -0.00031   1.45931
   A152       1.42085  -0.00003  -0.00137  -0.00571  -0.00194   1.41890
   A153       3.18437   0.00010  -0.00866   0.03074  -0.00559   3.17878
   A154       3.22303   0.00006   0.00188   0.00862   0.00272   3.22575
   A155       3.39367   0.00020   0.00236   0.00921   0.00326   3.39693
   A156       3.22112  -0.00017  -0.00150  -0.00712  -0.00224   3.21888
   A157       3.39608  -0.00009   0.00462  -0.00999   0.00366   3.39974
   A158       3.02607   0.00012   0.00130   0.00549   0.00186   3.02793
   A159       3.04387   0.00003  -0.00077  -0.00277  -0.00106   3.04280
   A160       3.28585   0.00019   0.00011  -0.00629  -0.00053   3.28532
    D1        3.11069  -0.00001  -0.00008  -0.00118  -0.00020   3.11049
    D2        1.00667   0.00002  -0.00024   0.00013  -0.00022   1.00644
    D3       -1.01948  -0.00001   0.00004  -0.00002   0.00003  -1.01945
    D4        1.01997  -0.00001  -0.00009  -0.00129  -0.00021   1.01976
    D5       -1.08406   0.00002  -0.00025   0.00003  -0.00023  -1.08429
    D6       -3.11020  -0.00001   0.00003  -0.00012   0.00003  -3.11018
    D7       -1.08858  -0.00001  -0.00004  -0.00118  -0.00017  -1.08875
    D8        3.09058   0.00002  -0.00020   0.00014  -0.00019   3.09039
    D9        1.06443  -0.00001   0.00008  -0.00002   0.00007   1.06450
   D10       -2.11826   0.00004  -0.00079   0.00747  -0.00003  -2.11829
   D11        1.01427   0.00001   0.00147   0.00425   0.00189   1.01617
   D12        0.00111   0.00000  -0.00068   0.00591  -0.00008   0.00103
   D13        3.13365  -0.00003   0.00157   0.00270   0.00184   3.13548
   D14        2.01979   0.00003  -0.00085   0.00626  -0.00021   2.01958
   D15       -1.13085   0.00000   0.00140   0.00304   0.00171  -1.12914
   D16        3.13147   0.00003  -0.00105   0.00642  -0.00043   3.13104
   D17        0.01500   0.00005   0.00048   0.00466   0.00095   0.01595
   D18       -0.00225   0.00006  -0.00300   0.00922  -0.00210  -0.00435
   D19       -3.11873   0.00009  -0.00148   0.00745  -0.00072  -3.11945
   D20       -3.13429   0.00006  -0.00188   0.00151  -0.00171  -3.13600
   D21       -0.00993   0.00004   0.00019   0.00270   0.00047  -0.00946
   D22        0.00036   0.00003  -0.00015  -0.00096  -0.00024   0.00012
   D23        3.12472   0.00001   0.00192   0.00022   0.00194   3.12666
   D24        0.00335  -0.00013   0.00510  -0.01419   0.00370   0.00704
   D25       -3.13756   0.00000   0.00457   0.00251   0.00486  -3.13270
   D26        3.12182  -0.00015   0.00371  -0.01252   0.00245   3.12427
   D27       -0.01909  -0.00002   0.00318   0.00418   0.00361  -0.01548
   D28        0.00176  -0.00012   0.00341  -0.00805   0.00261   0.00437
   D29        3.13812   0.00003   0.00125   0.00346   0.00159   3.13971
   D30       -3.12254  -0.00010   0.00134  -0.00924   0.00042  -3.12212
   D31        0.01382   0.00005  -0.00082   0.00228  -0.00060   0.01323
   D32       -0.00309   0.00015  -0.00516   0.01347  -0.00382  -0.00692
   D33        3.13784   0.00003  -0.00466  -0.00260  -0.00494   3.13290
   D34       -3.13930   0.00000  -0.00294   0.00163  -0.00277   3.14111
   D35        0.00163  -0.00012  -0.00244  -0.01444  -0.00389  -0.00226
   D36        1.93114  -0.00011   0.00392  -0.04505  -0.00061   1.93053
   D37       -2.64345  -0.00012   0.00415  -0.04810  -0.00067  -2.64412
   D38        0.35388  -0.00031   0.00404  -0.04180  -0.00013   0.35375
   D39       -1.11273  -0.00014   0.00469  -0.04228   0.00045  -1.11228
   D40       -1.20965   0.00004   0.00331  -0.02542   0.00076  -1.20889
   D41        0.49894   0.00003   0.00354  -0.02847   0.00070   0.49964
   D42       -2.78691  -0.00016   0.00343  -0.02217   0.00123  -2.78567
   D43        2.02967   0.00001   0.00408  -0.02265   0.00182   2.03149
   D44        1.06542  -0.00004   0.00007  -0.00196  -0.00013   1.06529
   D45       -3.09799   0.00000   0.00010  -0.00056   0.00004  -3.09795
   D46       -1.04520  -0.00001  -0.00002  -0.00201  -0.00023  -1.04542
   D47       -1.03429  -0.00001   0.00010  -0.00120  -0.00002  -1.03432
   D48        1.08548   0.00002   0.00013   0.00021   0.00015   1.08562
   D49        3.13827   0.00002   0.00001  -0.00125  -0.00012   3.13815
   D50       -3.12397  -0.00002   0.00007  -0.00155  -0.00008  -3.12405
   D51       -1.00420   0.00001   0.00010  -0.00014   0.00009  -1.00411
   D52        1.04859   0.00001  -0.00002  -0.00160  -0.00017   1.04842
   D53       -1.07607   0.00007   0.00110   0.01005   0.00211  -1.07396
   D54        1.04652   0.00001   0.00103   0.01149   0.00218   1.04870
   D55        3.12434   0.00008   0.00140   0.01235   0.00264   3.12698
   D56        3.07943   0.00002   0.00093   0.00834   0.00177   3.08120
   D57       -1.08116  -0.00003   0.00086   0.00978   0.00184  -1.07933
   D58        0.99665   0.00003   0.00124   0.01064   0.00230   0.99895
   D59        1.04553   0.00004   0.00100   0.01016   0.00202   1.04755
   D60       -3.11506  -0.00001   0.00093   0.01160   0.00209  -3.11297
   D61       -1.03725   0.00005   0.00131   0.01246   0.00255  -1.03470
   D62       -0.89947   0.00005  -0.00217   0.01812  -0.00036  -0.89983
   D63        2.20932  -0.00009  -0.00483   0.01083  -0.00375   2.20557
   D64       -3.04459   0.00013  -0.00212   0.01698  -0.00042  -3.04501
   D65        0.06420   0.00000  -0.00478   0.00969  -0.00382   0.06038
   D66        1.19463  -0.00001  -0.00275   0.01484  -0.00127   1.19337
   D67       -1.97976  -0.00014  -0.00541   0.00755  -0.00466  -1.98442
   D68        3.01286  -0.00023  -0.00318  -0.00137  -0.00335   3.00951
   D69       -0.09411  -0.00009  -0.00036   0.00630   0.00024  -0.09387
   D70       -3.02451   0.00036  -0.00498   0.02450  -0.00254  -3.02706
   D71        0.08378   0.00022  -0.00768   0.01713  -0.00599   0.07779
   D72        0.04053  -0.00017   0.00799  -0.01863   0.00610   0.04663
   D73       -0.05220  -0.00024   0.00720  -0.01186   0.00598  -0.04622
   D74        2.28729  -0.00009   0.00543  -0.00646   0.00477   2.29206
   D75       -1.04470   0.00000   0.00025  -0.00123   0.00013  -1.04457
   D76        1.07596  -0.00001   0.00040  -0.00163   0.00023   1.07620
   D77        3.09771   0.00000   0.00021  -0.00068   0.00015   3.09785
   D78       -3.13354  -0.00001   0.00007  -0.00141  -0.00007  -3.13361
   D79       -1.01288  -0.00001   0.00022  -0.00181   0.00004  -1.01284
   D80        1.00887   0.00000   0.00003  -0.00085  -0.00005   1.00882
   D81        1.06389   0.00000   0.00014  -0.00110   0.00004   1.06393
   D82       -3.09864   0.00000   0.00030  -0.00150   0.00015  -3.09849
   D83       -1.07689   0.00001   0.00011  -0.00055   0.00006  -1.07683
   D84       -0.10374  -0.00006  -0.00323  -0.01562  -0.00480  -0.10854
   D85        3.00782  -0.00003  -0.00243  -0.01329  -0.00376   3.00406
   D86       -2.22302  -0.00005  -0.00340  -0.01523  -0.00492  -2.22794
   D87        0.88854  -0.00002  -0.00259  -0.01290  -0.00388   0.88466
   D88        2.03402  -0.00007  -0.00332  -0.01635  -0.00496   2.02906
   D89       -1.13761  -0.00005  -0.00252  -0.01401  -0.00392  -1.14153
   D90        3.11097   0.00000   0.00044   0.00048   0.00048   3.11145
   D91        0.00878   0.00001  -0.00036   0.00010  -0.00036   0.00843
   D92       -0.00435  -0.00003  -0.00027  -0.00160  -0.00044  -0.00479
   D93       -3.10654  -0.00002  -0.00107  -0.00198  -0.00127  -3.10781
   D94       -3.11168   0.00002  -0.00111   0.00130  -0.00097  -3.11265
   D95       -0.00525   0.00001  -0.00044   0.00049  -0.00039  -0.00564
   D96        0.00727   0.00004  -0.00050   0.00301  -0.00020   0.00707
   D97        3.11370   0.00003   0.00016   0.00220   0.00038   3.11408
   D98       -0.00017   0.00001   0.00096  -0.00040   0.00093   0.00076
   D99       -2.89564   0.00003   0.00185   0.00651   0.00249  -2.89314
   D100       3.10546   0.00000   0.00169  -0.00007   0.00168   3.10715
   D101       0.20999   0.00002   0.00257   0.00684   0.00325   0.21324
   D102      -0.00775  -0.00004   0.00114  -0.00342   0.00080  -0.00695
   D103       3.08650   0.00001  -0.00022  -0.00018  -0.00024   3.08625
   D104      -3.11406  -0.00003   0.00047  -0.00262   0.00021  -3.11386
   D105      -0.01981   0.00002  -0.00090   0.00063  -0.00084  -0.02065
   D106       0.00485   0.00002  -0.00128   0.00234  -0.00105   0.00380
   D107       2.90049  -0.00003  -0.00208  -0.00479  -0.00257   2.89792
   D108      -3.08979  -0.00003   0.00008  -0.00089   0.00000  -3.08979
   D109      -0.19414  -0.00009  -0.00072  -0.00801  -0.00153  -0.19567
   D110      -0.47543   0.00013   0.00948   0.00984   0.01048  -0.46495
   D111      -2.05420  -0.00006   0.00871   0.00591   0.00931  -2.04489
   D112       1.19020  -0.00017   0.00763  -0.00055   0.00756   1.19776
   D113       2.78169   0.00001   0.00819   0.00435   0.00862   2.79030
   D114       2.95721   0.00018   0.01042   0.01795   0.01223   2.96944
   D115       1.37844  -0.00001   0.00964   0.01401   0.01106   1.38951
   D116      -1.66034  -0.00012   0.00857   0.00756   0.00930  -1.65103
   D117      -0.06885   0.00006   0.00912   0.01246   0.01037  -0.05849
   D118      -1.05632   0.00001   0.00059   0.00188   0.00077  -1.05555
   D119       3.10323   0.00000   0.00054   0.00074   0.00061   3.10384
   D120       1.07926  -0.00001   0.00063   0.00084   0.00071   1.07997
   D121       1.05241   0.00001   0.00050   0.00186   0.00068   1.05310
   D122      -1.07123   0.00000   0.00045   0.00073   0.00053  -1.07070
   D123      -3.09520  -0.00001   0.00054   0.00083   0.00063  -3.09457
   D124      -3.13826   0.00002   0.00053   0.00193   0.00073  -3.13753
   D125       1.02129   0.00000   0.00048   0.00079   0.00057   1.02186
   D126      -1.00269  -0.00001   0.00057   0.00090   0.00067  -1.00202
   D127       0.39332   0.00008   0.00407   0.01821   0.00590   0.39922
   D128      -2.74380   0.00008   0.00350   0.01447   0.00496  -2.73884
   D129       2.51534   0.00005   0.00413   0.01890   0.00602   2.52136
   D130      -0.62178   0.00005   0.00356   0.01515   0.00508  -0.61670
   D131      -1.73572   0.00009   0.00425   0.01922   0.00617  -1.72954
   D132       1.41035   0.00009   0.00368   0.01548   0.00523   1.41558
   D133      -3.13238   0.00016  -0.00085   0.00788  -0.00005  -3.13243
   D134       0.00862   0.00001  -0.00055  -0.00096  -0.00065   0.00798
   D135       0.00533   0.00016  -0.00036   0.01113   0.00077   0.00610
   D136      -3.13685   0.00001  -0.00006   0.00229   0.00017  -3.13668
   D137       3.13212  -0.00014   0.00106  -0.00705   0.00034   3.13246
   D138       0.00501   0.00000  -0.00011   0.00222   0.00011   0.00512
   D139      -0.00605  -0.00014   0.00062  -0.00991  -0.00038  -0.00642
   D140      -3.13315   0.00000  -0.00055  -0.00065  -0.00061  -3.13376
   D141      -0.00272  -0.00012  -0.00005  -0.00843  -0.00090  -0.00362
   D142       3.01694  -0.00008   0.00681   0.00753   0.00756   3.02450
   D143       3.13941   0.00001  -0.00031  -0.00043  -0.00036   3.13905
   D144      -0.12412   0.00005   0.00654   0.01553   0.00810  -0.11602
   D145       0.00462   0.00007  -0.00068   0.00507  -0.00017   0.00444
   D146      -3.11923   0.00014  -0.00241   0.00734  -0.00167  -3.12089
   D147       3.13173  -0.00007   0.00049  -0.00420   0.00007   3.13179
   D148       0.00788  -0.00001  -0.00124  -0.00193  -0.00143   0.00645
   D149      -0.00118   0.00003   0.00045   0.00198   0.00064  -0.00054
   D150      -3.02724  -0.00001  -0.00620  -0.01338  -0.00752  -3.03475
   D151       3.12294  -0.00004   0.00215  -0.00023   0.00212   3.12506
   D152       0.09689  -0.00007  -0.00450  -0.01560  -0.00604   0.09084
   D153      -1.49903  -0.00007   0.00663  -0.01667   0.00499  -1.49404
   D154       0.24144   0.00020   0.00961  -0.00383   0.00922   0.25065
   D155       1.70668   0.00001   0.00865  -0.00693   0.00796   1.71464
   D156       3.13080  -0.00002   0.00719  -0.01329   0.00587   3.13668
   D157       1.50231  -0.00007   0.01459   0.00161   0.01477   1.51709
   D158      -3.04040   0.00019   0.01757   0.01445   0.01900  -3.02140
   D159      -1.57516   0.00000   0.01661   0.01135   0.01775  -1.55741
   D160      -0.15104  -0.00002   0.01516   0.00498   0.01566  -0.13538
   D161       0.02529   0.00013  -0.00177  -0.00499  -0.00227   0.02301
   D162      -2.46369   0.00000  -0.00512  -0.00338  -0.00544  -2.46913
   D163       1.71481  -0.00001   0.00151   0.00190   0.00167   1.71647
   D164      -0.02603  -0.00027  -0.00139  -0.01020  -0.00241  -0.02844
   D165      -1.50786  -0.00009  -0.00035  -0.00634  -0.00100  -1.50886
   D166      -2.92550  -0.00003   0.00110  -0.00012   0.00109  -2.92442
   D167      -0.60651   0.00009  -0.00161   0.00830  -0.00079  -0.60730
   D168      -2.34735  -0.00017  -0.00450  -0.00380  -0.00486  -2.35221
   D169       2.45401   0.00001  -0.00347   0.00006  -0.00345   2.45055
   D170       1.03636   0.00007  -0.00202   0.00628  -0.00137   1.03499
   D171       0.89639   0.00004  -0.00164  -0.00432  -0.00208   0.89431
   D172      -2.26227  -0.00005  -0.00160  -0.00516  -0.00212  -2.26439
   D173       0.06761  -0.00007  -0.00227   0.00015  -0.00225   0.06536
   D174      -3.09940  -0.00009  -0.00004   0.00303   0.00027  -3.09913
   D175      -3.05771   0.00002  -0.00231   0.00094  -0.00222  -3.05993
   D176       0.05846   0.00000  -0.00008   0.00382   0.00030   0.05876
   D177      -1.15600   0.00005  -0.00067  -0.00108  -0.00078  -1.15678
   D178       0.88986   0.00003  -0.00066  -0.00141  -0.00080   0.88906
   D179       3.01605   0.00004  -0.00080  -0.00148  -0.00095   3.01510
   D180       1.96938  -0.00004  -0.00063  -0.00188  -0.00082   1.96856
   D181      -2.26794  -0.00005  -0.00062  -0.00220  -0.00084  -2.26878
   D182      -0.14176  -0.00005  -0.00076  -0.00227  -0.00099  -0.14275
   D183       3.07670   0.00001   0.00474   0.00798   0.00554   3.08224
   D184       1.35618   0.00002   0.00454   0.01131   0.00566   1.36184
   D185      -1.64724   0.00022   0.00457   0.00480   0.00506  -1.64218
   D186      -0.19191   0.00004   0.00398   0.00535   0.00451  -0.18739
   D187      -1.47249  -0.00015  -0.00261  -0.01086  -0.00369  -1.47618
   D188       0.55498  -0.00015  -0.00271  -0.01203  -0.00391   0.55107
   D189       2.63074  -0.00010  -0.00262  -0.01172  -0.00379   2.62695
   D190       1.69445  -0.00013  -0.00484  -0.01373  -0.00621   1.68824
   D191      -2.56127  -0.00013  -0.00494  -0.01490  -0.00643  -2.56769
   D192      -0.48551  -0.00008  -0.00484  -0.01459  -0.00630  -0.49181
   D193       0.72130  -0.00007   0.00442   0.00438   0.00486   0.72616
   D194      -2.48442   0.00002   0.00565   0.00890   0.00654  -2.47788
   D195      -1.34729  -0.00010   0.00455   0.00490   0.00504  -1.34225
   D196       1.73019  -0.00001   0.00578   0.00942   0.00672   1.73691
   D197       2.87863  -0.00006   0.00450   0.00579   0.00508   2.88370
   D198      -0.32709   0.00003   0.00572   0.01032   0.00676  -0.32033
   D199       1.01594   0.00025  -0.00008   0.00987   0.00091   1.01685
   D200      -2.05700   0.00015  -0.00141   0.00496  -0.00091  -2.05791
   D201       0.00253  -0.00005  -0.00088  -0.00189  -0.00107   0.00146
   D202      -2.93717  -0.00003  -0.00242  -0.00237  -0.00266  -2.93982
   D203       3.07819   0.00005   0.00039   0.00286   0.00068   3.07886
   D204       0.13849   0.00007  -0.00115   0.00238  -0.00091   0.13758
   D205       2.07517  -0.00012  -0.00333  -0.00983  -0.00431   2.07086
   D206      -2.65605   0.00004  -0.00293  -0.00649  -0.00358  -2.65963
   D207       0.41754   0.00022  -0.00150  -0.00031  -0.00151   0.41603
   D208      -1.19022   0.00000  -0.00227  -0.00544  -0.00281  -1.19303
   D209      -2.42611   0.00002   0.00369   0.01218   0.00491  -2.42120
   D210      -0.33761   0.00003   0.00364   0.01249   0.00489  -0.33271
   D211       1.74111   0.00001   0.00361   0.01213   0.00482   1.74593
   D212       0.91487   0.00005   0.00218   0.01178   0.00336   0.91823
   D213       3.00338   0.00006   0.00213   0.01209   0.00334   3.00672
   D214      -1.20109   0.00004   0.00210   0.01173   0.00327  -1.19782
         Item               Value     Threshold  Converged?
 Maximum Force            0.002330     0.000450     NO 
 RMS     Force            0.000242     0.000300     YES
 Maximum Displacement     0.077734     0.001800     NO 
 RMS     Displacement     0.016170     0.001200     NO 
 Predicted change in Energy=-9.905709D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.210292   -2.529114   -3.452517
      2          6           0       -3.431199   -1.200994   -3.638683
      3          6           0       -2.162963   -1.126630   -2.833847
      4          6           0       -1.726950   -0.236651   -1.862500
      5          7           0       -1.122859   -2.060570   -2.961455
      6          6           0       -0.117176   -1.717658   -2.088202
      7          7           0       -0.455047   -0.617851   -1.401927
      8          6           0       -5.283564   -0.691894   -0.112533
      9          6           0       -5.802749    0.360083    0.891382
     10          6           0       -5.093194    1.728748    0.748583
     11          6           0       -3.597375    1.607998    1.019455
     12          8           0       -3.167697    1.047534    2.081619
     13          8           0       -2.773675    2.076370    0.075555
     14          6           0       -2.400536   -3.974450    3.148987
     15          6           0       -1.092318   -3.606083    3.880813
     16          6           0       -0.249513   -2.603531    3.135662
     17          6           0       -0.352992   -2.025698    1.879031
     18          7           0        0.895161   -2.017200    3.703875
     19          6           0        1.431001   -1.122474    2.808820
     20          7           0        0.694930   -1.109197    1.690251
     21          6           0        4.514725   -4.177694   -1.382604
     22          6           0        5.026616   -2.803144   -1.863846
     23          6           0        4.058002   -1.691182   -1.562348
     24          6           0        3.043789   -1.569018   -0.624101
     25          7           0        4.037803   -0.479302   -2.272541
     26          6           0        3.039224    0.318148   -1.769663
     27          7           0        2.424561   -0.322569   -0.769849
     28          1           0       -5.137363   -2.510884   -4.037365
     29          1           0       -4.472889   -2.683071   -2.400000
     30          1           0       -3.627003   -3.397002   -3.790116
     31          1           0       -4.067682   -0.361345   -3.339371
     32          1           0       -3.209561   -1.057238   -4.706990
     33          1           0       -2.242510    0.620872   -1.457258
     34          1           0       -1.121988   -2.859218   -3.582291
     35          1           0        0.800028   -2.273307   -1.984027
     36          1           0       -4.214176   -0.885170    0.039978
     37          1           0       -5.427057   -0.350463   -1.147766
     38          1           0       -5.820854   -1.642482    0.005941
     39          1           0       -6.883086    0.504322    0.749658
     40          1           0       -5.652195   -0.004016    1.915278
     41          1           0       -5.240394    2.148092   -0.253094
     42          1           0       -5.517192    2.433417    1.477856
     43          1           0       -3.027537   -3.088399    2.994963
     44          1           0       -2.972525   -4.697837    3.740545
     45          1           0       -2.195730   -4.427811    2.170848
     46          1           0       -1.342417   -3.197334    4.871450
     47          1           0       -0.506327   -4.520568    4.060408
     48          1           0       -1.108628   -2.176618    1.126823
     49          1           0        1.246991   -2.201808    4.634883
     50          1           0        2.284114   -0.490154    2.991564
     51          1           0        4.356076   -4.186454   -0.297318
     52          1           0        3.568704   -4.441312   -1.870610
     53          1           0        5.246775   -4.958940   -1.615454
     54          1           0        5.210648   -2.843890   -2.947524
     55          1           0        5.997947   -2.592523   -1.392563
     56          1           0        2.721227   -2.269954    0.126425
     57          1           0        4.651562   -0.237579   -3.040469
     58          1           0        2.772439    1.299352   -2.125624
     59          8           0       -0.658553    1.307319    0.987294
     60          1           0       -1.067749    0.925141    1.798797
     61          1           0       -1.547468    1.735025    0.460351
     62          6           0        3.125333    2.515699    1.457123
     63          8           0        2.434332    1.470500    1.633911
     64          7           0        2.559391    3.696682    1.054821
     65          6           0        1.114994    3.856975    0.878908
     66          6           0        0.612668    3.397675   -0.497949
     67          8           0        1.061042    2.327325   -1.027507
     68          7           0       -0.365115    4.144233   -1.057478
     69          1           0        0.597214    3.207660    1.596208
     70          1           0        0.843256    4.899434    1.077628
     71          1           0        3.159374    4.495870    0.891031
     72          1           0       -0.705326    4.952224   -0.546502
     73          6           0       -1.137626    3.729459   -2.243383
     74          1           0       -1.275653    4.584570   -2.913241
     75          1           0       -0.582801    2.945494   -2.762653
     76          1           0       -2.108064    3.334239   -1.922087
     77          6           0        4.624626    2.528901    1.702236
     78          1           0        4.815317    2.381786    2.771946
     79          1           0        5.083298    1.690708    1.167829
     80          1           0        5.106074    3.461112    1.388761
     81         29           0        0.799054    0.360664    0.153564
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0978662      0.0734439      0.0670303
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5216.2832715154 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34206 LenP2D=  124675.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.42D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002468    0.000146    0.000304 Ang=   0.29 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47666932     A.U. after   17 cycles
            NFock= 17  Conv=0.32D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7517,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34206 LenP2D=  124675.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000038757    0.000035044    0.000001242
      3        6           0.000187724   -0.000119220    0.000113523
      4        6          -0.000329167    0.000502794   -0.000236364
      5        7           0.000111378   -0.000017346    0.000233676
      6        6          -0.000358987    0.000660523   -0.000572594
      7        7          -0.000019893   -0.001002056    0.001097004
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000050237    0.000166481   -0.000008621
     10        6           0.000160162   -0.000361449    0.000085709
     11        6          -0.000210910    0.000736707   -0.000456057
     12        8          -0.000172588   -0.000274152    0.000163171
     13        8           0.001820830   -0.000543637   -0.000584843
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000026544    0.000023428   -0.000000126
     16        6          -0.000005356   -0.000026365   -0.000187523
     17        6           0.000109263    0.000015544   -0.000070341
     18        7          -0.000037066    0.000013418    0.000145321
     19        6          -0.000305071   -0.000223086   -0.000221128
     20        7           0.000513579   -0.000261848    0.000356016
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000064475    0.000046015    0.000142270
     23        6           0.000241836    0.000030680    0.000388629
     24        6           0.000137106   -0.000634188    0.000200556
     25        7           0.000362123    0.000062410   -0.000057986
     26        6           0.000040483    0.000309774   -0.000401005
     27        7           0.000256135   -0.000094285   -0.000015374
     28        1           0.000000171   -0.000030435    0.000012196
     29        1           0.000004783    0.000005753    0.000006362
     30        1           0.000029162    0.000013588    0.000003330
     31        1          -0.000024407   -0.000032883   -0.000041981
     32        1           0.000012651   -0.000005346    0.000022130
     33        1          -0.000127131    0.000142226   -0.000266347
     34        1           0.000019487   -0.000047394    0.000064021
     35        1          -0.000025824   -0.000075439    0.000046887
     36        1           0.000025086   -0.000018509    0.000029669
     37        1           0.000039412    0.000004738   -0.000015709
     38        1          -0.000005130   -0.000009160   -0.000008641
     39        1          -0.000012679   -0.000002572    0.000006913
     40        1           0.000007263   -0.000062257    0.000011891
     41        1          -0.000043204    0.000074314   -0.000011931
     42        1          -0.000005612    0.000043030   -0.000008325
     43        1           0.000000602    0.000006434   -0.000014800
     44        1           0.000017210   -0.000002178    0.000000407
     45        1          -0.000003960    0.000015478    0.000010752
     46        1           0.000030438    0.000012482   -0.000011775
     47        1          -0.000014754    0.000006758    0.000041382
     48        1          -0.000044508   -0.000044117    0.000007888
     49        1           0.000024546    0.000024537    0.000010015
     50        1           0.000063369    0.000081097    0.000100184
     51        1           0.000020641   -0.000009080   -0.000003862
     52        1          -0.000013963   -0.000008400    0.000019905
     53        1           0.000002464   -0.000018122   -0.000006669
     54        1           0.000056878    0.000006162   -0.000027436
     55        1          -0.000022124   -0.000009287   -0.000073716
     56        1          -0.000017674    0.000037816   -0.000086184
     57        1           0.000004647    0.000122283    0.000055630
     58        1          -0.000151118    0.000196268    0.000096939
     59        8           0.001709179    0.000253497   -0.001199180
     60        1          -0.000308261   -0.000354446    0.000378480
     61        1          -0.003706404   -0.000428729    0.001510569
     62        6          -0.000148793   -0.000185620    0.000286339
     63        8           0.001181766   -0.000195414   -0.001242721
     64        7           0.000068595   -0.000063945    0.000054985
     65        6           0.000048711   -0.000116660   -0.000068975
     66        6          -0.000246714   -0.000351206   -0.000421224
     67        8           0.000406935    0.000348782    0.000132189
     68        7           0.000069915    0.000070625    0.000121192
     69        1          -0.000049169   -0.000007877    0.000124849
     70        1          -0.000037065    0.000025599   -0.000043858
     71        1           0.000045291    0.000029028    0.000119652
     72        1          -0.000024671    0.000043089   -0.000073130
     73        6           0.000064429    0.000005857   -0.000073049
     74        1          -0.000012343    0.000021402    0.000028333
     75        1          -0.000046105    0.000031652   -0.000022629
     76        1          -0.000067221   -0.000018312    0.000019018
     77        6          -0.000045229   -0.000026466   -0.000075179
     78        1           0.000022844    0.000017050    0.000023476
     79        1          -0.000006026    0.000012104   -0.000036598
     80        1          -0.000007274   -0.000012926   -0.000010921
     81       29          -0.001216119    0.001397591    0.000366878
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003706404 RMS     0.000402588

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002200475 RMS     0.000194864
 Search for a local minimum.
 Step number   7 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
                                                      6    7
 DE= -1.06D-04 DEPred=-9.91D-05 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 7.01D-02 DXNew= 1.4270D+00 2.1032D-01
 Trust test= 1.07D+00 RLast= 7.01D-02 DXMaxT set to 8.49D-01
 ITU=  1  1  1  0  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00298
     Eigenvalues ---    0.00367   0.00383   0.00471   0.00527   0.00556
     Eigenvalues ---    0.00616   0.00695   0.00719   0.00771   0.00829
     Eigenvalues ---    0.01069   0.01151   0.01239   0.01297   0.01299
     Eigenvalues ---    0.01367   0.01386   0.01388   0.01417   0.01438
     Eigenvalues ---    0.01563   0.01579   0.01718   0.01792   0.01824
     Eigenvalues ---    0.01830   0.01883   0.01921   0.01988   0.02049
     Eigenvalues ---    0.02092   0.02128   0.02139   0.02195   0.02269
     Eigenvalues ---    0.02277   0.02288   0.02411   0.02595   0.02858
     Eigenvalues ---    0.02958   0.03203   0.03341   0.03445   0.03629
     Eigenvalues ---    0.03896   0.04026   0.04106   0.04292   0.04415
     Eigenvalues ---    0.04784   0.05171   0.05280   0.05350   0.05377
     Eigenvalues ---    0.05380   0.05398   0.05408   0.05440   0.05462
     Eigenvalues ---    0.05471   0.05510   0.05510   0.05538   0.05937
     Eigenvalues ---    0.06553   0.06830   0.06894   0.06976   0.07319
     Eigenvalues ---    0.07426   0.07467   0.07475   0.07636   0.08271
     Eigenvalues ---    0.08871   0.09083   0.09106   0.09344   0.09452
     Eigenvalues ---    0.09504   0.09559   0.09923   0.10056   0.10385
     Eigenvalues ---    0.11352   0.11707   0.12282   0.12457   0.12844
     Eigenvalues ---    0.12951   0.12980   0.13089   0.13318   0.14026
     Eigenvalues ---    0.15206   0.15812   0.15971   0.15985   0.15988
     Eigenvalues ---    0.15994   0.15996   0.15997   0.15997   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16004   0.16024   0.16055
     Eigenvalues ---    0.16585   0.17429   0.17621   0.20154   0.21183
     Eigenvalues ---    0.21515   0.21562   0.21842   0.22058   0.22175
     Eigenvalues ---    0.22446   0.22727   0.22854   0.23028   0.23412
     Eigenvalues ---    0.23470   0.24340   0.24399   0.24708   0.24908
     Eigenvalues ---    0.24949   0.24987   0.25188   0.25536   0.27231
     Eigenvalues ---    0.27679   0.27967   0.28098   0.28102   0.28196
     Eigenvalues ---    0.29438   0.30553   0.30729   0.31444   0.31573
     Eigenvalues ---    0.31687   0.33593   0.33626   0.33640   0.33684
     Eigenvalues ---    0.33692   0.33750   0.33759   0.33761   0.33803
     Eigenvalues ---    0.33858   0.33951   0.33972   0.33981   0.34025
     Eigenvalues ---    0.34043   0.34058   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34103   0.34125   0.34165   0.34173   0.34175
     Eigenvalues ---    0.34221   0.34226   0.34259   0.34263   0.34283
     Eigenvalues ---    0.34600   0.34965   0.35066   0.35911   0.36301
     Eigenvalues ---    0.36309   0.36317   0.36346   0.36366   0.39040
     Eigenvalues ---    0.39482   0.39747   0.42369   0.42536   0.42720
     Eigenvalues ---    0.45079   0.45160   0.45234   0.45491   0.45594
     Eigenvalues ---    0.45606   0.45699   0.45764   0.48671   0.48726
     Eigenvalues ---    0.48999   0.49057   0.49250   0.54810   0.54970
     Eigenvalues ---    0.55112   0.55649   0.55830   0.71253   0.71385
     Eigenvalues ---    0.745141000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-7.00480171D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    5.55078   -6.44351    1.44264    0.52361   -0.07352
 Iteration  1 RMS(Cart)=  0.04042369 RMS(Int)=  0.00027437
 Iteration  2 RMS(Cart)=  0.00050043 RMS(Int)=  0.00005000
 Iteration  3 RMS(Cart)=  0.00000042 RMS(Int)=  0.00005000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69437  -0.00009   0.00001   0.00000   0.00000  -7.69437
    Y1        4.79987   0.00008   0.00002   0.00000   0.00000   4.79987
    Z1        6.72641   0.00008   0.00006   0.00000   0.00000   6.72641
    X8       -9.88380  -0.00003   0.00002   0.00000   0.00000  -9.88380
    Y8        1.69836  -0.00016  -0.00001   0.00000   0.00000   1.69836
    Z8        0.27729  -0.00004  -0.00005   0.00000   0.00000   0.27729
   X14       -4.28474   0.00006   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833   0.00010   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63735  -0.00004  -0.00001   0.00000   0.00000  -5.63735
   X21        8.85523   0.00006  -0.00003   0.00000   0.00000   8.85523
   Y21        7.56515  -0.00006  -0.00001   0.00000   0.00000   7.56515
   Z21        2.81229  -0.00002   0.00000   0.00000   0.00000   2.81229
    R1        2.93093  -0.00014  -0.00030  -0.00029  -0.00055   2.93039
    R2        2.07168   0.00001   0.00006  -0.00003  -0.00004   2.07164
    R3        2.07048  -0.00001   0.00008  -0.00003   0.00002   2.07050
    R4        2.07649   0.00003  -0.00008   0.00001   0.00000   2.07649
    R5        2.84196  -0.00018  -0.00011  -0.00040  -0.00042   2.84153
    R6        2.06984   0.00005  -0.00004  -0.00004  -0.00008   2.06976
    R7        2.07962   0.00002  -0.00004  -0.00001  -0.00005   2.07957
    R8        2.62236  -0.00009  -0.00002  -0.00021  -0.00021   2.62214
    R9        2.65259  -0.00002   0.00022  -0.00017   0.00005   2.65264
   R10        2.65584  -0.00007  -0.00044  -0.00024  -0.00062   2.65522
   R11        2.04000   0.00006   0.00017  -0.00056  -0.00039   2.03961
   R12        2.59901  -0.00004   0.00046   0.00023   0.00074   2.59975
   R13        1.91159   0.00001  -0.00006   0.00003  -0.00003   1.91156
   R14        2.53160   0.00015   0.00011   0.00012   0.00026   2.53187
   R15        2.03605  -0.00006   0.00009  -0.00012  -0.00004   2.03602
   R16        4.20430   0.00048   0.02391   0.00938   0.03337   4.23767
   R17        2.91781   0.00015   0.00025   0.00024   0.00049   2.91830
   R18        2.07372   0.00002  -0.00012  -0.00008  -0.00017   2.07354
   R19        2.07773  -0.00002   0.00005  -0.00019  -0.00020   2.07753
   R20        2.07555  -0.00001  -0.00001  -0.00011  -0.00011   2.07544
   R21        2.92578   0.00020   0.00095   0.00075   0.00167   2.92745
   R22        2.07700   0.00001  -0.00005   0.00003  -0.00002   2.07697
   R23        2.07319  -0.00003   0.00012  -0.00010   0.00003   2.07322
   R24        2.88171  -0.00012  -0.00105  -0.00016  -0.00121   2.88050
   R25        2.07085  -0.00004  -0.00005  -0.00019  -0.00024   2.07061
   R26        2.07713  -0.00002  -0.00019  -0.00003  -0.00022   2.07691
   R27        2.41037  -0.00033  -0.00091  -0.00089  -0.00172   2.40866
   R28        2.52743   0.00035   0.00147   0.00148   0.00294   2.53037
   R29        4.01083   0.00010  -0.00423  -0.00035  -0.00451   4.00632
   R30        2.51282  -0.00173  -0.02290  -0.01814  -0.04112   2.47170
   R31        2.91698   0.00003   0.00027   0.00028   0.00049   2.91746
   R32        2.07176  -0.00001  -0.00007   0.00003   0.00000   2.07177
   R33        2.07044  -0.00001  -0.00002  -0.00001  -0.00004   2.07040
   R34        2.07374   0.00001   0.00002   0.00004   0.00006   2.07380
   R35        2.84759  -0.00005  -0.00037   0.00008  -0.00027   2.84731
   R36        2.07955   0.00000  -0.00007  -0.00005  -0.00013   2.07942
   R37        2.08035  -0.00001  -0.00004  -0.00004  -0.00007   2.08027
   R38        2.62102  -0.00002  -0.00043   0.00002  -0.00034   2.62068
   R39        2.65702  -0.00007   0.00012  -0.00004   0.00005   2.65707
   R40        2.65488  -0.00008   0.00002  -0.00019  -0.00012   2.65476
   R41        2.03493   0.00003   0.00004   0.00005   0.00009   2.03502
   R42        2.59711   0.00000  -0.00011  -0.00012  -0.00028   2.59683
   R43        1.91287   0.00000  -0.00002   0.00001  -0.00001   1.91285
   R44        2.53052  -0.00006   0.00019  -0.00016   0.00003   2.53055
   R45        2.03620  -0.00002   0.00028   0.00000   0.00028   2.03648
   R46        4.02327  -0.00048   0.00180  -0.01121  -0.00937   4.01390
   R47        2.91717   0.00003   0.00066   0.00008   0.00074   2.91791
   R48        2.07276   0.00000   0.00003  -0.00003  -0.00003   2.07273
   R49        2.07233   0.00002  -0.00011   0.00016   0.00010   2.07244
   R50        2.07049  -0.00001   0.00012  -0.00006   0.00002   2.07051
   R51        2.84438   0.00001   0.00019  -0.00010   0.00011   2.84449
   R52        2.07860  -0.00002  -0.00006  -0.00011  -0.00017   2.07843
   R53        2.07866   0.00002  -0.00015   0.00009  -0.00006   2.07860
   R54        2.62111   0.00025  -0.00057   0.00014  -0.00043   2.62069
   R55        2.65467  -0.00033   0.00020  -0.00007   0.00014   2.65481
   R56        2.64448  -0.00012  -0.00025  -0.00047  -0.00071   2.64377
   R57        2.03411   0.00009  -0.00007   0.00019   0.00012   2.03423
   R58        2.59518   0.00036  -0.00073   0.00028  -0.00044   2.59473
   R59        1.91305   0.00001   0.00004   0.00001   0.00004   1.91310
   R60        2.52684  -0.00015   0.00107  -0.00017   0.00090   2.52774
   R61        2.03586  -0.00011   0.00044  -0.00007   0.00037   2.03624
   R62        3.76135   0.00081   0.00151   0.00270   0.00423   3.76558
   R63        1.86312  -0.00025  -0.00045   0.00010  -0.00037   1.86275
   R64        2.11343   0.00220   0.01407   0.01252   0.02652   2.13995
   R65        3.64275   0.00086   0.00480   0.00331   0.00812   3.65088
   R66        2.39121   0.00022  -0.00036  -0.00006  -0.00041   2.39080
   R67        2.58889   0.00011   0.00093   0.00027   0.00122   2.59012
   R68        2.87098  -0.00002  -0.00015   0.00002  -0.00014   2.87084
   R69        4.66625   0.00150   0.05944   0.04152   0.10097   4.76721
   R70        2.76632   0.00007  -0.00003  -0.00007  -0.00009   2.76623
   R71        1.91368   0.00002  -0.00002   0.00001  -0.00001   1.91367
   R72        2.90245  -0.00007  -0.00005  -0.00024  -0.00030   2.90215
   R73        2.07373  -0.00006  -0.00017  -0.00015  -0.00033   2.07341
   R74        2.07014   0.00000   0.00012   0.00000   0.00012   2.07026
   R75        2.41051   0.00040   0.00016   0.00069   0.00083   2.41134
   R76        2.55391  -0.00007  -0.00005   0.00000  -0.00005   2.55386
   R77        4.36331  -0.00020   0.00744  -0.00525   0.00218   4.36550
   R78        1.91757   0.00002  -0.00013   0.00003  -0.00010   1.91747
   R79        2.78706   0.00000  -0.00057  -0.00017  -0.00075   2.78632
   R80        2.06921   0.00000   0.00014   0.00006   0.00019   2.06940
   R81        2.06324  -0.00001  -0.00008  -0.00005  -0.00013   2.06312
   R82        2.07111   0.00005  -0.00005  -0.00010  -0.00015   2.07096
   R83        2.07206  -0.00002   0.00002  -0.00005  -0.00003   2.07203
   R84        2.06883  -0.00001   0.00000  -0.00002  -0.00002   2.06881
   R85        2.06929   0.00001  -0.00003   0.00005   0.00001   2.06930
    A1        1.92465  -0.00004   0.00012  -0.00014  -0.00001   1.92464
    A2        1.93481   0.00002  -0.00006   0.00035   0.00029   1.93510
    A3        1.95283  -0.00001  -0.00002  -0.00012  -0.00020   1.95264
    A4        1.88824   0.00002  -0.00004  -0.00007  -0.00005   1.88819
    A5        1.87352   0.00003   0.00000   0.00004   0.00003   1.87355
    A6        1.88744   0.00000   0.00001  -0.00007  -0.00008   1.88736
    A7        1.98418  -0.00015  -0.00058  -0.00017  -0.00057   1.98362
    A8        1.90894   0.00004  -0.00041  -0.00027  -0.00075   1.90818
    A9        1.90662   0.00005   0.00041   0.00065   0.00102   1.90764
   A10        1.88167   0.00003   0.00009  -0.00053  -0.00049   1.88118
   A11        1.92114   0.00005   0.00056   0.00010   0.00061   1.92175
   A12        1.85685  -0.00001  -0.00005   0.00023   0.00020   1.85705
   A13        2.30673  -0.00012  -0.00022  -0.00071  -0.00097   2.30576
   A14        2.14518  -0.00002   0.00020   0.00048   0.00076   2.14593
   A15        1.83126   0.00014  -0.00001   0.00023   0.00021   1.83147
   A16        1.91749  -0.00003   0.00006   0.00035   0.00052   1.91801
   A17        2.24229   0.00006   0.00125  -0.00067   0.00052   2.24282
   A18        2.12310  -0.00003  -0.00136   0.00044  -0.00098   2.12213
   A19        1.89464  -0.00012  -0.00019  -0.00054  -0.00069   1.89395
   A20        2.19165   0.00005   0.00013   0.00017   0.00030   2.19195
   A21        2.19679   0.00008   0.00006   0.00038   0.00043   2.19722
   A22        1.92360   0.00005  -0.00021   0.00056   0.00042   1.92402
   A23        2.15951  -0.00002  -0.00024  -0.00007  -0.00033   2.15918
   A24        2.20006  -0.00003   0.00041  -0.00045  -0.00007   2.19998
   A25        1.85776  -0.00004   0.00009  -0.00054  -0.00043   1.85733
   A26        2.23950   0.00021   0.00330   0.00346   0.00658   2.24608
   A27        2.18593  -0.00017  -0.00342  -0.00293  -0.00633   2.17959
   A28        1.93619   0.00001  -0.00010   0.00028   0.00016   1.93634
   A29        1.93556   0.00002   0.00022   0.00005   0.00029   1.93585
   A30        1.93376  -0.00002  -0.00012  -0.00066  -0.00080   1.93296
   A31        1.88887  -0.00003  -0.00036   0.00048   0.00014   1.88901
   A32        1.88524   0.00001   0.00030  -0.00018   0.00009   1.88533
   A33        1.88229   0.00001   0.00006   0.00004   0.00013   1.88243
   A34        1.96949   0.00009   0.00147   0.00117   0.00259   1.97208
   A35        1.91355   0.00000   0.00026  -0.00053  -0.00027   1.91328
   A36        1.91193  -0.00002  -0.00066   0.00024  -0.00038   1.91155
   A37        1.89924  -0.00002  -0.00037  -0.00100  -0.00135   1.89788
   A38        1.89291  -0.00007  -0.00023  -0.00010  -0.00031   1.89260
   A39        1.87421   0.00002  -0.00057   0.00016  -0.00042   1.87379
   A40        1.94245  -0.00033  -0.00136  -0.00028  -0.00163   1.94083
   A41        1.94016   0.00004   0.00059  -0.00042   0.00015   1.94032
   A42        1.90578   0.00006  -0.00101  -0.00053  -0.00153   1.90424
   A43        1.90120   0.00012   0.00066   0.00060   0.00126   1.90247
   A44        1.88735   0.00014   0.00023   0.00067   0.00089   1.88824
   A45        1.88528  -0.00002   0.00095   0.00000   0.00095   1.88622
   A46        2.10964   0.00008   0.00062   0.00128   0.00188   2.11152
   A47        2.03870  -0.00012   0.00013  -0.00050  -0.00045   2.03825
   A48        2.13425   0.00004  -0.00116  -0.00041  -0.00127   2.13297
   A49        1.82107   0.00005  -0.00197  -0.00305  -0.00457   1.81650
   A50        1.84814  -0.00011   0.00284   0.00344   0.00647   1.85460
   A51        1.93739   0.00000  -0.00014  -0.00007  -0.00021   1.93718
   A52        1.92201  -0.00002   0.00009   0.00005   0.00017   1.92218
   A53        1.94229   0.00002  -0.00006  -0.00001  -0.00004   1.94225
   A54        1.88693   0.00001   0.00026   0.00013   0.00036   1.88729
   A55        1.89168   0.00000   0.00008   0.00009   0.00014   1.89182
   A56        1.88170   0.00000  -0.00023  -0.00020  -0.00042   1.88128
   A57        1.98051  -0.00011  -0.00141  -0.00034  -0.00168   1.97883
   A58        1.89950   0.00001   0.00045   0.00001   0.00046   1.89997
   A59        1.90735   0.00005   0.00019  -0.00004   0.00011   1.90746
   A60        1.90196   0.00004   0.00031   0.00010   0.00040   1.90236
   A61        1.91307   0.00003   0.00051   0.00027   0.00076   1.91383
   A62        1.85737  -0.00001   0.00004   0.00001   0.00005   1.85742
   A63        2.32331  -0.00012  -0.00137  -0.00096  -0.00223   2.32108
   A64        2.13287   0.00017   0.00133   0.00106   0.00229   2.13516
   A65        1.82673  -0.00004   0.00006  -0.00010  -0.00004   1.82669
   A66        1.91545   0.00006  -0.00022  -0.00019  -0.00042   1.91503
   A67        2.24830  -0.00001  -0.00016   0.00001  -0.00014   2.24816
   A68        2.11879  -0.00004   0.00040   0.00022   0.00064   2.11943
   A69        1.90256   0.00001   0.00029   0.00028   0.00057   1.90313
   A70        2.18781   0.00000  -0.00007  -0.00003  -0.00011   2.18771
   A71        2.19225  -0.00001  -0.00021  -0.00019  -0.00041   2.19183
   A72        1.91363   0.00001  -0.00057  -0.00039  -0.00092   1.91271
   A73        2.18988   0.00005   0.00028   0.00068   0.00094   2.19082
   A74        2.17859  -0.00005   0.00027  -0.00012   0.00012   2.17871
   A75        1.86638  -0.00003   0.00043   0.00040   0.00081   1.86718
   A76        2.19426  -0.00010  -0.00136  -0.00105  -0.00222   2.19204
   A77        2.19306   0.00011  -0.00037  -0.00029  -0.00086   2.19220
   A78        1.94285  -0.00002   0.00015  -0.00018  -0.00002   1.94283
   A79        1.94054  -0.00001  -0.00034   0.00022  -0.00015   1.94039
   A80        1.92527  -0.00001   0.00027  -0.00022   0.00007   1.92534
   A81        1.88979   0.00002   0.00007   0.00013   0.00017   1.88997
   A82        1.87677   0.00001  -0.00023  -0.00012  -0.00032   1.87646
   A83        1.88641   0.00002   0.00009   0.00017   0.00025   1.88666
   A84        1.96272  -0.00004  -0.00064  -0.00044  -0.00103   1.96170
   A85        1.90671  -0.00002   0.00013   0.00043   0.00058   1.90728
   A86        1.90683   0.00004  -0.00002  -0.00025  -0.00032   1.90651
   A87        1.90962   0.00006   0.00043   0.00041   0.00083   1.91045
   A88        1.91876  -0.00003   0.00015  -0.00021  -0.00008   1.91868
   A89        1.85611   0.00000  -0.00002   0.00010   0.00008   1.85619
   A90        2.30650   0.00000  -0.00126  -0.00091  -0.00217   2.30433
   A91        2.14754   0.00017   0.00140   0.00109   0.00249   2.15002
   A92        1.82914  -0.00017  -0.00014  -0.00019  -0.00033   1.82881
   A93        1.90875   0.00040   0.00062   0.00040   0.00104   1.90979
   A94        2.25676  -0.00018  -0.00054  -0.00029  -0.00084   2.25592
   A95        2.11768  -0.00022  -0.00010  -0.00010  -0.00021   2.11747
   A96        1.90315  -0.00012  -0.00006  -0.00015  -0.00019   1.90296
   A97        2.19046  -0.00004  -0.00008  -0.00032  -0.00040   2.19006
   A98        2.18948   0.00016   0.00007   0.00047   0.00053   2.19001
   A99        1.90690   0.00034   0.00030   0.00022   0.00052   1.90742
   A100       2.19931  -0.00012   0.00052  -0.00004   0.00047   2.19978
   A101       2.17686  -0.00022  -0.00082  -0.00024  -0.00107   2.17579
   A102       1.87681  -0.00044  -0.00081  -0.00022  -0.00103   1.87579
   A103       2.23800   0.00017   0.00377   0.00040   0.00416   2.24217
   A104       2.16255   0.00027  -0.00115  -0.00054  -0.00169   2.16086
   A105       1.77846  -0.00035  -0.00137  -0.00257  -0.00390   1.77456
   A106       2.07084   0.00015  -0.00405  -0.00413  -0.00819   2.06265
   A107       2.19572   0.00018   0.00626   0.00923   0.01556   2.21128
   A108       2.09205   0.00021   0.00209   0.00355   0.00582   2.09787
   A109       2.12643   0.00020  -0.00057   0.00012  -0.00041   2.12602
   A110       2.12180  -0.00011   0.00103   0.00004   0.00105   2.12285
   A111       2.03483  -0.00009  -0.00046  -0.00016  -0.00064   2.03419
   A112       2.27725  -0.00047  -0.00775  -0.00616  -0.01389   2.26336
   A113       2.13801   0.00000  -0.00136  -0.00014  -0.00147   2.13654
   A114       2.07494  -0.00003   0.00065   0.00005   0.00068   2.07561
   A115       2.07002   0.00003   0.00076   0.00016   0.00090   2.07092
   A116       1.97979  -0.00008  -0.00089  -0.00065  -0.00156   1.97823
   A117       1.89887   0.00005   0.00007   0.00079   0.00087   1.89974
   A118       1.90409   0.00009   0.00099   0.00029   0.00128   1.90537
   A119       1.82834  -0.00001   0.00023   0.00004   0.00027   1.82861
   A120       1.94557  -0.00002  -0.00001  -0.00003  -0.00004   1.94553
   A121       1.90440  -0.00002  -0.00043  -0.00043  -0.00086   1.90354
   A122       2.10380   0.00009   0.00077   0.00049   0.00121   2.10501
   A123       2.02926   0.00004   0.00014   0.00034   0.00053   2.02979
   A124       2.14833  -0.00012  -0.00075  -0.00068  -0.00139   2.14694
   A125       2.05157   0.00003  -0.00511  -0.00081  -0.00600   2.04558
   A126       2.06456  -0.00004  -0.00010  -0.00038  -0.00047   2.06408
   A127       2.16097   0.00002   0.00021   0.00039   0.00060   2.16157
   A128       2.04117   0.00001   0.00041   0.00006   0.00047   2.04164
   A129       1.91591   0.00005   0.00066   0.00044   0.00110   1.91701
   A130       1.89461   0.00002  -0.00014  -0.00013  -0.00027   1.89434
   A131       1.90655   0.00003   0.00015   0.00033   0.00048   1.90703
   A132       1.91118  -0.00001  -0.00010   0.00014   0.00004   1.91122
   A133       1.92766  -0.00005  -0.00042  -0.00060  -0.00102   1.92664
   A134       1.90758  -0.00003  -0.00015  -0.00018  -0.00033   1.90725
   A135       1.90483   0.00003   0.00037   0.00006   0.00042   1.90525
   A136       1.90503   0.00000   0.00001   0.00007   0.00008   1.90512
   A137       1.97698  -0.00001  -0.00036   0.00007  -0.00029   1.97669
   A138       1.87615  -0.00004  -0.00027  -0.00033  -0.00060   1.87556
   A139       1.89340  -0.00001   0.00024  -0.00005   0.00019   1.89359
   A140       1.90482   0.00002   0.00001   0.00016   0.00017   1.90499
   A141       1.74510   0.00020   0.01029   0.00649   0.01687   1.76197
   A142       1.55581   0.00016   0.00120  -0.00076   0.00058   1.55639
   A143       1.66307  -0.00021  -0.00775   0.00237  -0.00535   1.65772
   A144       1.65183  -0.00002  -0.00244   0.00030  -0.00216   1.64967
   A145       1.70905  -0.00005  -0.00263  -0.00188  -0.00460   1.70444
   A146       1.56068   0.00021  -0.00476   0.00025  -0.00438   1.55630
   A147       1.48065  -0.00016  -0.00282  -0.00399  -0.00685   1.47380
   A148       1.46216  -0.00015   0.00257  -0.00266  -0.00011   1.46204
   A149       1.53319  -0.00006   0.00687  -0.00190   0.00496   1.53815
   A150       1.59154   0.00017   0.00343   0.00078   0.00420   1.59574
   A151       1.45931  -0.00012   0.00135   0.00247   0.00381   1.46312
   A152       1.41890  -0.00003  -0.00498  -0.00280  -0.00781   1.41109
   A153       3.17878   0.00033   0.00587  -0.00176   0.00410   3.18288
   A154       3.22575   0.00005   0.00747   0.00249   0.01002   3.23577
   A155       3.39693   0.00018   0.00786   0.00679   0.01471   3.41164
   A156       3.21888  -0.00004  -0.00655   0.00161  -0.00477   3.21411
   A157       3.39974  -0.00028  -0.00065   0.00195   0.00117   3.40091
   A158       3.02793   0.00002   0.00470  -0.00330   0.00145   3.02938
   A159       3.04280   0.00006  -0.00468   0.00396  -0.00066   3.04214
   A160       3.28532   0.00018  -0.00765  -0.00071  -0.00834   3.27698
    D1        3.11049   0.00000  -0.00068   0.00155   0.00090   3.11139
    D2        1.00644   0.00002  -0.00012   0.00254   0.00244   1.00889
    D3       -1.01945  -0.00001  -0.00005   0.00205   0.00206  -1.01739
    D4        1.01976  -0.00001  -0.00066   0.00150   0.00077   1.02053
    D5       -1.08429   0.00002  -0.00010   0.00249   0.00232  -1.08197
    D6       -3.11018  -0.00002  -0.00004   0.00200   0.00193  -3.10824
    D7       -1.08875  -0.00001  -0.00062   0.00142   0.00081  -1.08794
    D8        3.09039   0.00002  -0.00006   0.00241   0.00235   3.09274
    D9        1.06450  -0.00002   0.00000   0.00192   0.00197   1.06647
   D10       -2.11829   0.00003   0.00368   0.00941   0.01310  -2.10519
   D11        1.01617  -0.00003   0.00308   0.00923   0.01233   1.02850
   D12        0.00103   0.00001   0.00285   0.00857   0.01143   0.01245
   D13        3.13548  -0.00005   0.00226   0.00839   0.01067  -3.13703
   D14        2.01958   0.00004   0.00314   0.00860   0.01171   2.03130
   D15       -1.12914  -0.00002   0.00254   0.00842   0.01095  -1.11819
   D16        3.13104   0.00014   0.00069   0.00266   0.00342   3.13446
   D17        0.01595   0.00006   0.00233  -0.00232   0.00004   0.01598
   D18       -0.00435   0.00019   0.00121   0.00282   0.00407  -0.00028
   D19       -3.11945   0.00011   0.00285  -0.00217   0.00069  -3.11875
   D20       -3.13600   0.00008  -0.00005   0.00132   0.00122  -3.13478
   D21       -0.00946   0.00002   0.00213   0.00186   0.00398  -0.00547
   D22        0.00012   0.00004  -0.00051   0.00118   0.00063   0.00075
   D23        3.12666  -0.00002   0.00167   0.00172   0.00339   3.13006
   D24        0.00704  -0.00035  -0.00149  -0.00583  -0.00735  -0.00031
   D25       -3.13270  -0.00017   0.00909   0.00207   0.01120  -3.12150
   D26        3.12427  -0.00027  -0.00294  -0.00127  -0.00422   3.12005
   D27       -0.01548  -0.00010   0.00763   0.00663   0.01433  -0.00115
   D28        0.00437  -0.00026  -0.00041  -0.00497  -0.00536  -0.00099
   D29        3.13971   0.00002   0.00206   0.00140   0.00353  -3.13995
   D30       -3.12212  -0.00020  -0.00260  -0.00551  -0.00813  -3.13025
   D31        0.01323   0.00008  -0.00012   0.00086   0.00076   0.01398
   D32       -0.00692   0.00037   0.00115   0.00655   0.00771   0.00080
   D33        3.13290   0.00020  -0.00904  -0.00103  -0.00992   3.12298
   D34        3.14111   0.00008  -0.00140   0.00000  -0.00143   3.13967
   D35       -0.00226  -0.00009  -0.01159  -0.00758  -0.01906  -0.02133
   D36        1.93053  -0.00016  -0.01803  -0.02072  -0.03867   1.89185
   D37       -2.64412  -0.00018  -0.02038  -0.02271  -0.04307  -2.68719
   D38        0.35375  -0.00036  -0.01273  -0.02200  -0.03474   0.31901
   D39       -1.11228  -0.00022  -0.01334  -0.02469  -0.03801  -1.15028
   D40       -1.20889   0.00004  -0.00560  -0.01145  -0.01699  -1.22589
   D41        0.49964   0.00002  -0.00795  -0.01344  -0.02139   0.47825
   D42       -2.78567  -0.00015  -0.00030  -0.01273  -0.01306  -2.79873
   D43        2.03149  -0.00002  -0.00092  -0.01541  -0.01633   2.01516
   D44        1.06529  -0.00004  -0.00092   0.00518   0.00431   1.06960
   D45       -3.09795   0.00000  -0.00021   0.00433   0.00413  -3.09382
   D46       -1.04542   0.00001  -0.00114   0.00435   0.00324  -1.04218
   D47       -1.03432  -0.00002  -0.00054   0.00435   0.00383  -1.03049
   D48        1.08562   0.00002   0.00017   0.00349   0.00365   1.08928
   D49        3.13815   0.00003  -0.00076   0.00352   0.00276   3.14092
   D50       -3.12405  -0.00003  -0.00068   0.00470   0.00399  -3.12005
   D51       -1.00411   0.00001   0.00002   0.00385   0.00382  -1.00029
   D52        1.04842   0.00002  -0.00091   0.00387   0.00293   1.05135
   D53       -1.07396   0.00006   0.00743  -0.00576   0.00164  -1.07232
   D54        1.04870   0.00002   0.00774  -0.00548   0.00224   1.05094
   D55        3.12698   0.00006   0.00863  -0.00608   0.00252   3.12950
   D56        3.08120   0.00002   0.00639  -0.00517   0.00123   3.08243
   D57       -1.07933  -0.00003   0.00670  -0.00488   0.00182  -1.07751
   D58        0.99895   0.00001   0.00759  -0.00548   0.00211   1.00106
   D59        1.04755   0.00005   0.00739  -0.00476   0.00263   1.05018
   D60       -3.11297   0.00000   0.00770  -0.00448   0.00322  -3.10975
   D61       -1.03470   0.00004   0.00859  -0.00508   0.00351  -1.03119
   D62       -0.89983   0.00001   0.00344  -0.00599  -0.00258  -0.90242
   D63        2.20557  -0.00001  -0.00267   0.00512   0.00244   2.20801
   D64       -3.04501   0.00009   0.00315  -0.00569  -0.00257  -3.04758
   D65        0.06038   0.00007  -0.00296   0.00542   0.00246   0.06284
   D66        1.19337  -0.00003   0.00153  -0.00638  -0.00488   1.18849
   D67       -1.98442  -0.00005  -0.00458   0.00472   0.00015  -1.98427
   D68        3.00951  -0.00016  -0.00279   0.00220  -0.00044   3.00907
   D69       -0.09387  -0.00014   0.00363  -0.00953  -0.00577  -0.09964
   D70       -3.02706   0.00044   0.00413   0.00306   0.00730  -3.01976
   D71        0.07779   0.00043  -0.00204   0.01437   0.01247   0.09026
   D72        0.04663  -0.00020   0.00196  -0.00734  -0.00533   0.04130
   D73       -0.04622  -0.00032   0.00525  -0.01631  -0.01093  -0.05715
   D74        2.29206  -0.00009   0.00572  -0.01873  -0.01292   2.27914
   D75       -1.04457   0.00000  -0.00017   0.00047   0.00030  -1.04427
   D76        1.07620  -0.00002  -0.00038   0.00039   0.00002   1.07622
   D77        3.09785   0.00000   0.00002   0.00038   0.00040   3.09825
   D78       -3.13361   0.00000  -0.00046   0.00032  -0.00013  -3.13373
   D79       -1.01284  -0.00001  -0.00067   0.00023  -0.00041  -1.01325
   D80        1.00882   0.00001  -0.00028   0.00023  -0.00003   1.00879
   D81        1.06393   0.00001  -0.00019   0.00054   0.00031   1.06424
   D82       -3.09849  -0.00001  -0.00041   0.00045   0.00003  -3.09846
   D83       -1.07683   0.00001  -0.00001   0.00045   0.00041  -1.07642
   D84       -0.10854  -0.00007  -0.01194  -0.00932  -0.02123  -0.12977
   D85        3.00406  -0.00007  -0.01079  -0.00954  -0.02029   2.98377
   D86       -2.22794  -0.00004  -0.01180  -0.00918  -0.02099  -2.24892
   D87        0.88466  -0.00003  -0.01065  -0.00940  -0.02005   0.86462
   D88        2.02906  -0.00006  -0.01231  -0.00940  -0.02170   2.00736
   D89       -1.14153  -0.00006  -0.01116  -0.00962  -0.02076  -1.16229
   D90        3.11145  -0.00002   0.00010   0.00257   0.00271   3.11416
   D91        0.00843   0.00002  -0.00085   0.00105   0.00021   0.00863
   D92       -0.00479  -0.00003  -0.00092   0.00274   0.00186  -0.00293
   D93       -3.10781   0.00001  -0.00187   0.00122  -0.00065  -3.10846
   D94       -3.11265   0.00006   0.00000  -0.00103  -0.00106  -3.11371
   D95       -0.00564   0.00003  -0.00001   0.00057   0.00055  -0.00509
   D96        0.00707   0.00007   0.00084  -0.00121  -0.00040   0.00667
   D97        3.11408   0.00003   0.00082   0.00039   0.00121   3.11529
   D98        0.00076  -0.00003   0.00067  -0.00331  -0.00267  -0.00191
   D99       -2.89314   0.00002   0.00602   0.00054   0.00654  -2.88660
   D100       3.10715  -0.00005   0.00153  -0.00193  -0.00040   3.10675
   D101       0.21324  -0.00001   0.00688   0.00192   0.00881   0.22205
   D102      -0.00695  -0.00009  -0.00046  -0.00082  -0.00126  -0.00822
   D103       3.08625   0.00002  -0.00094   0.00298   0.00207   3.08832
   D104      -3.11386  -0.00005  -0.00045  -0.00243  -0.00289  -3.11674
   D105      -0.02065   0.00005  -0.00093   0.00137   0.00045  -0.02020
   D106       0.00380   0.00007  -0.00012   0.00249   0.00238   0.00618
   D107       2.89792  -0.00001  -0.00564  -0.00150  -0.00708   2.89084
   D108      -3.08979  -0.00004   0.00036  -0.00131  -0.00096  -3.09075
   D109      -0.19567  -0.00012  -0.00516  -0.00529  -0.01041  -0.20608
   D110      -0.46495   0.00001   0.01319  -0.00136   0.01190  -0.45305
   D111      -2.04489  -0.00017   0.01095  -0.00116   0.00982  -2.03506
   D112       1.19776  -0.00016   0.00460   0.00113   0.00572   1.20348
   D113       2.79030  -0.00001   0.00849   0.00194   0.01045   2.80075
   D114       2.96944   0.00009   0.01945   0.00313   0.02261   2.99205
   D115       1.38951  -0.00010   0.01720   0.00333   0.02054   1.41004
   D116      -1.65103  -0.00008   0.01085   0.00562   0.01643  -1.63460
   D117      -0.05849   0.00007   0.01474   0.00643   0.02116  -0.03733
   D118      -1.05555   0.00002   0.00140  -0.00164  -0.00019  -1.05574
   D119       3.10384  -0.00001   0.00118  -0.00217  -0.00097   3.10287
   D120       1.07997  -0.00002   0.00114  -0.00238  -0.00121   1.07876
   D121       1.05310   0.00002   0.00135  -0.00144  -0.00008   1.05301
   D122      -1.07070  -0.00001   0.00113  -0.00197  -0.00086  -1.07156
   D123      -3.09457  -0.00001   0.00109  -0.00219  -0.00110  -3.09568
   D124      -3.13753   0.00003   0.00141  -0.00122   0.00018  -3.13736
   D125       1.02186   0.00000   0.00119  -0.00175  -0.00060   1.02125
   D126      -1.00202  -0.00001   0.00116  -0.00197  -0.00084  -1.00286
   D127       0.39922   0.00006   0.01456   0.00304   0.01756   0.41678
   D128      -2.73884   0.00006   0.01275   0.00939   0.02208  -2.71675
   D129       2.52136   0.00004   0.01461   0.00358   0.01819   2.53955
   D130      -0.61670   0.00005   0.01280   0.00993   0.02272  -0.59398
   D131      -1.72954   0.00006   0.01492   0.00382   0.01873  -1.71081
   D132       1.41558   0.00006   0.01311   0.01017   0.02325   1.43883
   D133      -3.13243   0.00011   0.00366  -0.00293   0.00067  -3.13176
   D134       0.00798   0.00003  -0.00108   0.00148   0.00039   0.00837
   D135       0.00610   0.00011   0.00524  -0.00844  -0.00324   0.00286
   D136      -3.13668   0.00002   0.00049  -0.00403  -0.00352  -3.14020
   D137       3.13246  -0.00011  -0.00277   0.00193  -0.00082   3.13164
   D138       0.00512   0.00004   0.00070   0.00212   0.00283   0.00796
   D139      -0.00642  -0.00010  -0.00416   0.00680   0.00266  -0.00376
   D140      -3.13376   0.00004  -0.00068   0.00699   0.00631  -3.12745
   D141      -0.00362  -0.00007  -0.00447   0.00712   0.00269  -0.00093
   D142       3.02450  -0.00008   0.01395   0.00359   0.01762   3.04212
   D143       3.13905   0.00000  -0.00017   0.00313   0.00294  -3.14119
   D144      -0.11602   0.00000   0.01825  -0.00040   0.01787  -0.09815
   D145       0.00444   0.00006   0.00155  -0.00263  -0.00109   0.00335
   D146      -3.12089   0.00017   0.00097   0.00210   0.00307  -3.11783
   D147       3.13179  -0.00008  -0.00193  -0.00283  -0.00475   3.12704
   D148       0.00645   0.00003  -0.00251   0.00190  -0.00060   0.00586
   D149      -0.00054   0.00001   0.00175  -0.00269  -0.00095  -0.00149
   D150      -3.03475   0.00002  -0.01607   0.00058  -0.01549  -3.05024
   D151       3.12506  -0.00010   0.00233  -0.00735  -0.00502   3.12003
   D152       0.09084  -0.00009  -0.01549  -0.00408  -0.01956   0.07128
   D153      -1.49404  -0.00009  -0.00533  -0.00612  -0.01155  -1.50559
   D154       0.25065   0.00014   0.00521   0.00031   0.00551   0.25617
   D155       1.71464  -0.00004   0.00306  -0.00392  -0.00090   1.71375
   D156       3.13668  -0.00006  -0.00272  -0.00648  -0.00927   3.12740
   D157       1.51709  -0.00014   0.01593  -0.01015   0.00573   1.52282
   D158      -3.02140   0.00009   0.02646  -0.00372   0.02279  -2.99861
   D159      -1.55741  -0.00009   0.02432  -0.00795   0.01638  -1.54103
   D160      -0.13538  -0.00011   0.01853  -0.01051   0.00800  -0.12737
   D161       0.02301   0.00002  -0.00787   0.01260   0.00483   0.02784
   D162      -2.46913   0.00000  -0.01175   0.00563  -0.00610  -2.47523
   D163       1.71647  -0.00005   0.00129   0.00525   0.00661   1.72308
   D164      -0.02844  -0.00028  -0.00853  -0.00131  -0.00992  -0.03836
   D165      -1.50886  -0.00012  -0.00558   0.00269  -0.00290  -1.51175
   D166      -2.92442  -0.00006  -0.00019   0.00551   0.00529  -2.91912
   D167      -0.60730   0.00012   0.00093   0.00314   0.00412  -0.60318
   D168      -2.35221  -0.00010  -0.00888  -0.00341  -0.01240  -2.36462
   D169       2.45055   0.00006  -0.00593   0.00059  -0.00538   2.44517
   D170       1.03499   0.00012  -0.00054   0.00340   0.00281   1.03780
   D171       0.89431   0.00002  -0.00423  -0.00457  -0.00880   0.88551
   D172      -2.26439  -0.00005  -0.00440  -0.00500  -0.00941  -2.27380
   D173       0.06536  -0.00002  -0.00286  -0.00055  -0.00341   0.06195
   D174      -3.09913  -0.00004   0.00071   0.00265   0.00335  -3.09577
   D175      -3.05993   0.00006  -0.00271  -0.00014  -0.00285  -3.06279
   D176       0.05876   0.00003   0.00086   0.00305   0.00391   0.06268
   D177      -1.15678   0.00005  -0.00169   0.00028  -0.00141  -1.15819
   D178       0.88906   0.00002  -0.00180  -0.00004  -0.00184   0.88722
   D179       3.01510   0.00004  -0.00202   0.00026  -0.00175   3.01334
   D180       1.96856  -0.00002  -0.00186  -0.00012  -0.00198   1.96658
   D181      -2.26878  -0.00005  -0.00197  -0.00044  -0.00241  -2.27120
   D182      -0.14275  -0.00003  -0.00219  -0.00014  -0.00233  -0.14507
   D183       3.08224  -0.00001   0.01220   0.00322   0.01536   3.09760
   D184       1.36184   0.00000   0.01479   0.00435   0.01916   1.38099
   D185      -1.64218   0.00017   0.00704   0.00331   0.01040  -1.63178
   D186      -0.18739   0.00003   0.00767   0.00558   0.01326  -0.17414
   D187      -1.47618  -0.00010  -0.01013  -0.00565  -0.01577  -1.49196
   D188       0.55107  -0.00013  -0.01032  -0.00548  -0.01579   0.53527
   D189       2.62695  -0.00008  -0.01022  -0.00536  -0.01558   2.61137
   D190       1.68824  -0.00007  -0.01368  -0.00884  -0.02252   1.66572
   D191      -2.56769  -0.00010  -0.01387  -0.00866  -0.02254  -2.59023
   D192      -0.49181  -0.00005  -0.01378  -0.00855  -0.02232  -0.51413
   D193       0.72616  -0.00009   0.00841   0.00538   0.01379   0.73994
   D194      -2.47788  -0.00004   0.01223   0.00786   0.02010  -2.45777
   D195      -1.34225  -0.00009   0.00865   0.00475   0.01339  -1.32885
   D196       1.73691  -0.00005   0.01248   0.00723   0.01971   1.75662
   D197       2.88370  -0.00005   0.00903   0.00525   0.01427   2.89798
   D198      -0.32033   0.00000   0.01286   0.00773   0.02059  -0.29974
   D199       1.01685   0.00028   0.00505   0.00397   0.00903   1.02587
   D200      -2.05791   0.00023   0.00092   0.00128   0.00220  -2.05571
   D201       0.00146   0.00000  -0.00183  -0.00203  -0.00385  -0.00239
   D202      -2.93982   0.00005  -0.00504  -0.00243  -0.00746  -2.94728
   D203       3.07886   0.00006   0.00218   0.00056   0.00274   3.08160
   D204       0.13758   0.00011  -0.00103   0.00017  -0.00087   0.13670
   D205       2.07086  -0.00003  -0.00904  -0.00049  -0.00955   2.06131
   D206      -2.65963   0.00013  -0.00717  -0.00142  -0.00849  -2.66812
   D207       0.41603   0.00018  -0.00159  -0.00303  -0.00465   0.41138
   D208      -1.19303  -0.00001  -0.00548  -0.00377  -0.00922  -1.20225
   D209      -2.42120  -0.00001   0.01121   0.01088   0.02210  -2.39910
   D210      -0.33271   0.00002   0.01140   0.01123   0.02263  -0.31008
   D211       1.74593   0.00001   0.01122   0.01114   0.02236   1.76829
   D212       0.91823   0.00005   0.00809   0.01053   0.01863   0.93686
   D213       3.00672   0.00007   0.00828   0.01089   0.01916   3.02588
   D214      -1.19782   0.00006   0.00810   0.01079   0.01889  -1.17893
         Item               Value     Threshold  Converged?
 Maximum Force            0.002202     0.000450     NO 
 RMS     Force            0.000197     0.000300     YES
 Maximum Displacement     0.170473     0.001800     NO 
 RMS     Displacement     0.040361     0.001200     NO 
 Predicted change in Energy=-1.833119D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.245832   -2.606362   -3.386849
      2          6           0       -3.475652   -1.278794   -3.608291
      3          6           0       -2.197682   -1.184319   -2.821586
      4          6           0       -1.759627   -0.281596   -1.863165
      5          7           0       -1.148853   -2.107665   -2.955059
      6          6           0       -0.136600   -1.746117   -2.096423
      7          7           0       -0.475858   -0.640938   -1.419247
      8          6           0       -5.291234   -0.660033   -0.100252
      9          6           0       -5.800827    0.401176    0.899247
     10          6           0       -5.086899    1.767585    0.747383
     11          6           0       -3.591052    1.640349    1.011446
     12          8           0       -3.157184    1.084902    2.073452
     13          8           0       -2.769067    2.104440    0.061752
     14          6           0       -2.418538   -3.862997    3.248356
     15          6           0       -1.104855   -3.490950    3.968986
     16          6           0       -0.257652   -2.510965    3.199490
     17          6           0       -0.352938   -1.976902    1.923200
     18          7           0        0.880870   -1.901877    3.756069
     19          6           0        1.421885   -1.036944    2.835429
     20          7           0        0.695347   -1.066073    1.710926
     21          6           0        4.475580   -4.256327   -1.302894
     22          6           0        5.018357   -2.892192   -1.781170
     23          6           0        4.054777   -1.766619   -1.515956
     24          6           0        3.028470   -1.620636   -0.594751
     25          7           0        4.049383   -0.569591   -2.251308
     26          6           0        3.049732    0.243123   -1.776415
     27          7           0        2.418837   -0.373839   -0.771148
     28          1           0       -5.180101   -2.603727   -3.960375
     29          1           0       -4.494723   -2.741414   -2.328409
     30          1           0       -3.662444   -3.477815   -3.714957
     31          1           0       -4.112114   -0.437112   -3.314852
     32          1           0       -3.269241   -1.152776   -4.681850
     33          1           0       -2.279429    0.572982   -1.457672
     34          1           0       -1.145542   -2.909781   -3.571372
     35          1           0        0.789351   -2.288718   -2.001457
     36          1           0       -4.223255   -0.860974    0.051576
     37          1           0       -5.433872   -0.323217   -1.137003
     38          1           0       -5.835973   -1.605482    0.024625
     39          1           0       -6.881000    0.549841    0.760976
     40          1           0       -5.648417    0.042123    1.924666
     41          1           0       -5.238144    2.183882   -0.254827
     42          1           0       -5.505128    2.475035    1.477120
     43          1           0       -3.038194   -2.974774    3.077974
     44          1           0       -2.994912   -4.569439    3.855882
     45          1           0       -2.220443   -4.338118    2.279170
     46          1           0       -1.348028   -3.059786    4.951739
     47          1           0       -0.525967   -4.406451    4.165409
     48          1           0       -1.102028   -2.156386    1.170646
     49          1           0        1.226441   -2.054180    4.695224
     50          1           0        2.272986   -0.397216    3.001942
     51          1           0        4.286495   -4.253606   -0.222477
     52          1           0        3.540338   -4.512274   -1.815275
     53          1           0        5.203972   -5.048668   -1.508146
     54          1           0        5.233257   -2.944391   -2.858566
     55          1           0        5.978048   -2.689362   -1.283442
     56          1           0        2.691228   -2.306170    0.163600
     57          1           0        4.671375   -0.348697   -3.018916
     58          1           0        2.790180    1.217244   -2.156931
     59          8           0       -0.657219    1.325038    0.950450
     60          1           0       -1.063196    0.954589    1.768742
     61          1           0       -1.560233    1.759638    0.423144
     62          6           0        3.165342    2.553031    1.401138
     63          8           0        2.483482    1.509038    1.615081
     64          7           0        2.586646    3.718086    0.969409
     65          6           0        1.139626    3.859434    0.799307
     66          6           0        0.637727    3.376422   -0.569391
     67          8           0        1.085343    2.296800   -1.081542
     68          7           0       -0.334432    4.117150   -1.146134
     69          1           0        0.632441    3.213698    1.527067
     70          1           0        0.855510    4.900902    0.985893
     71          1           0        3.178859    4.515814    0.773413
     72          1           0       -0.673460    4.934918   -0.650253
     73          6           0       -1.100315    3.688028   -2.330741
     74          1           0       -1.212870    4.527676   -3.024658
     75          1           0       -0.555509    2.879544   -2.822132
     76          1           0       -2.082816    3.321224   -2.012697
     77          6           0        4.666553    2.585328    1.631869
     78          1           0        4.868449    2.473334    2.703756
     79          1           0        5.127040    1.734080    1.120157
     80          1           0        5.137562    3.510851    1.284528
     81         29           0        0.799552    0.353390    0.134246
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0976000      0.0730782      0.0668264
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5207.7573538074 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34175 LenP2D=  124482.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.42D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999924    0.011917   -0.001048    0.003081 Ang=   1.42 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47701896     A.U. after   18 cycles
            NFock= 18  Conv=0.49D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7518,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34175 LenP2D=  124482.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000049010    0.000033634   -0.000149524
      3        6           0.000069274   -0.000054640    0.000251289
      4        6           0.000001945    0.000012412   -0.000282522
      5        7          -0.000041981   -0.000118900   -0.000117678
      6        6           0.000007198   -0.000124893    0.000253962
      7        7           0.000481675   -0.000017332   -0.000393779
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000204848   -0.000001335    0.000010525
     10        6           0.000108068    0.000357810    0.000292390
     11        6           0.000075985   -0.000179938   -0.000828520
     12        8          -0.000283694    0.000074636    0.000191685
     13        8           0.001509830    0.000095687    0.000194671
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000011275   -0.000003921    0.000000923
     16        6          -0.000025659   -0.000151621   -0.000096171
     17        6           0.000250835    0.000180372    0.000184204
     18        7          -0.000032667    0.000086427    0.000101238
     19        6           0.000016420   -0.000006793   -0.000160282
     20        7           0.000182056   -0.001093703    0.000823411
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000083537    0.000019397    0.000075165
     23        6          -0.000177404    0.000211049    0.000722217
     24        6          -0.000065176   -0.000277069   -0.000492089
     25        7           0.000508374    0.000190522   -0.000102286
     26        6          -0.000537134    0.000071830   -0.000346916
     27        7           0.000245996   -0.001059550    0.000068781
     28        1          -0.000035689   -0.000029776    0.000012774
     29        1           0.000008656   -0.000017849   -0.000009656
     30        1           0.000026293    0.000007725   -0.000034254
     31        1          -0.000032589   -0.000080976    0.000027768
     32        1           0.000026061    0.000039029    0.000006266
     33        1          -0.000105407   -0.000154932   -0.000080756
     34        1          -0.000032916    0.000018013    0.000000319
     35        1          -0.000024358   -0.000008656   -0.000042394
     36        1           0.000054616    0.000010883    0.000028430
     37        1          -0.000004341   -0.000010341    0.000029007
     38        1           0.000012097    0.000001543   -0.000004494
     39        1          -0.000019520    0.000023813    0.000017287
     40        1           0.000022333   -0.000068603    0.000015632
     41        1          -0.000003775    0.000047309   -0.000000650
     42        1           0.000094172   -0.000051554    0.000009872
     43        1           0.000021252    0.000012625   -0.000006909
     44        1           0.000018154    0.000011673   -0.000024745
     45        1           0.000001721    0.000003186   -0.000000501
     46        1           0.000004116    0.000008465   -0.000015793
     47        1           0.000009786    0.000002373    0.000039571
     48        1          -0.000031546   -0.000084457   -0.000011758
     49        1           0.000006743   -0.000005443   -0.000004059
     50        1          -0.000030774    0.000062853    0.000124550
     51        1           0.000003619   -0.000010838   -0.000004543
     52        1           0.000020172   -0.000006641   -0.000021403
     53        1           0.000017313   -0.000015732    0.000010668
     54        1           0.000028164    0.000016067   -0.000002190
     55        1          -0.000004704   -0.000034324   -0.000037062
     56        1           0.000092473   -0.000078931   -0.000155492
     57        1           0.000057154    0.000018749   -0.000045706
     58        1           0.000097923    0.000154855   -0.000079807
     59        8           0.003118498    0.000410454   -0.000075299
     60        1          -0.000204005   -0.000291572    0.000164723
     61        1          -0.003298405   -0.000459634    0.000938370
     62        6          -0.000222005   -0.000099474    0.000227918
     63        8           0.000881149    0.000004054   -0.000779223
     64        7          -0.000073105    0.000119029   -0.000009288
     65        6           0.000085375   -0.000015516    0.000055930
     66        6          -0.000019594   -0.000495169   -0.000044695
     67        8           0.000394379    0.001152129   -0.000482074
     68        7           0.000039064    0.000069784    0.000043092
     69        1          -0.000006354    0.000004304    0.000038147
     70        1           0.000010951    0.000003078    0.000005549
     71        1           0.000002536    0.000007005    0.000039487
     72        1          -0.000071133    0.000006054   -0.000074297
     73        6          -0.000011363    0.000079502   -0.000135112
     74        1          -0.000032046    0.000037060    0.000004726
     75        1          -0.000057883    0.000054493   -0.000044400
     76        1          -0.000145932    0.000055276    0.000002007
     77        6           0.000030759    0.000009917   -0.000018044
     78        1          -0.000016153   -0.000004549    0.000004150
     79        1          -0.000000991   -0.000005213    0.000002513
     80        1           0.000034922   -0.000012728   -0.000028013
     81       29          -0.002714607    0.001354703    0.000208900
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003298405 RMS     0.000426130

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001839894 RMS     0.000207550
 Search for a local minimum.
 Step number   8 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8
 DE= -3.50D-04 DEPred=-1.83D-04 R= 1.91D+00
 TightC=F SS=  1.41D+00  RLast= 2.10D-01 DXNew= 1.4270D+00 6.3139D-01
 Trust test= 1.91D+00 RLast= 2.10D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00229   0.00230   0.00230   0.00230   0.00275
     Eigenvalues ---    0.00297   0.00382   0.00458   0.00527   0.00555
     Eigenvalues ---    0.00562   0.00705   0.00717   0.00762   0.00838
     Eigenvalues ---    0.01054   0.01151   0.01193   0.01283   0.01327
     Eigenvalues ---    0.01365   0.01389   0.01397   0.01422   0.01460
     Eigenvalues ---    0.01539   0.01600   0.01633   0.01723   0.01821
     Eigenvalues ---    0.01830   0.01856   0.01920   0.01962   0.02055
     Eigenvalues ---    0.02069   0.02113   0.02149   0.02211   0.02269
     Eigenvalues ---    0.02277   0.02287   0.02375   0.02524   0.02759
     Eigenvalues ---    0.02978   0.03194   0.03446   0.03510   0.03594
     Eigenvalues ---    0.03922   0.04025   0.04054   0.04259   0.04466
     Eigenvalues ---    0.04792   0.05169   0.05275   0.05350   0.05377
     Eigenvalues ---    0.05383   0.05399   0.05409   0.05438   0.05474
     Eigenvalues ---    0.05487   0.05510   0.05510   0.05537   0.05910
     Eigenvalues ---    0.06589   0.06783   0.06894   0.06938   0.07325
     Eigenvalues ---    0.07427   0.07465   0.07478   0.07637   0.08296
     Eigenvalues ---    0.08820   0.09053   0.09128   0.09328   0.09416
     Eigenvalues ---    0.09487   0.09551   0.09868   0.10031   0.10476
     Eigenvalues ---    0.11653   0.11701   0.12302   0.12649   0.12851
     Eigenvalues ---    0.12943   0.12992   0.13045   0.13603   0.14122
     Eigenvalues ---    0.15814   0.15905   0.15976   0.15987   0.15989
     Eigenvalues ---    0.15993   0.15997   0.15998   0.15999   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16008   0.16032   0.16254
     Eigenvalues ---    0.17480   0.17543   0.19067   0.20143   0.21167
     Eigenvalues ---    0.21505   0.21579   0.21936   0.22080   0.22166
     Eigenvalues ---    0.22601   0.22723   0.22850   0.23038   0.23403
     Eigenvalues ---    0.23474   0.24351   0.24528   0.24740   0.24930
     Eigenvalues ---    0.24988   0.25162   0.25275   0.25710   0.27243
     Eigenvalues ---    0.27678   0.27986   0.28102   0.28161   0.28195
     Eigenvalues ---    0.29442   0.30523   0.30762   0.31428   0.31598
     Eigenvalues ---    0.31685   0.33593   0.33626   0.33640   0.33684
     Eigenvalues ---    0.33692   0.33749   0.33759   0.33762   0.33803
     Eigenvalues ---    0.33858   0.33951   0.33973   0.33981   0.34027
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34114   0.34129   0.34165   0.34174   0.34175
     Eigenvalues ---    0.34223   0.34229   0.34259   0.34269   0.34283
     Eigenvalues ---    0.34600   0.35007   0.35084   0.35913   0.36302
     Eigenvalues ---    0.36309   0.36319   0.36366   0.36386   0.39025
     Eigenvalues ---    0.39498   0.39788   0.42372   0.42548   0.42746
     Eigenvalues ---    0.45090   0.45163   0.45258   0.45491   0.45594
     Eigenvalues ---    0.45606   0.45699   0.45783   0.48676   0.48746
     Eigenvalues ---    0.49021   0.49123   0.49276   0.54822   0.54968
     Eigenvalues ---    0.55110   0.55735   0.55994   0.71257   0.71388
     Eigenvalues ---    0.745341000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-6.52816067D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.02860    3.46766   -4.80237    1.02812    0.27798
 Iteration  1 RMS(Cart)=  0.03606780 RMS(Int)=  0.00026958
 Iteration  2 RMS(Cart)=  0.00051378 RMS(Int)=  0.00004546
 Iteration  3 RMS(Cart)=  0.00000053 RMS(Int)=  0.00004546
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69437  -0.00011   0.00001   0.00000   0.00000  -7.69437
    Y1        4.79987  -0.00013   0.00001   0.00000   0.00000   4.79987
    Z1        6.72641  -0.00015   0.00004   0.00000   0.00000   6.72641
    X8       -9.88380   0.00001   0.00001   0.00000   0.00000  -9.88380
    Y8        1.69836   0.00010  -0.00001   0.00000   0.00000   1.69836
    Z8        0.27729   0.00022  -0.00004   0.00000   0.00000   0.27729
   X14       -4.28474   0.00007   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833   0.00006   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63735  -0.00001  -0.00001   0.00000   0.00000  -5.63735
   X21        8.85523   0.00000  -0.00002   0.00000   0.00000   8.85523
   Y21        7.56515  -0.00002  -0.00001   0.00000   0.00000   7.56515
   Z21        2.81229  -0.00008   0.00000   0.00000   0.00000   2.81229
    R1        2.93039   0.00002  -0.00013  -0.00003  -0.00011   2.93027
    R2        2.07164   0.00004   0.00005   0.00002   0.00002   2.07166
    R3        2.07050   0.00000   0.00006   0.00003   0.00004   2.07055
    R4        2.07649   0.00001  -0.00007  -0.00002  -0.00002   2.07647
    R5        2.84153  -0.00004   0.00008  -0.00033  -0.00019   2.84134
    R6        2.06976   0.00007  -0.00004   0.00000  -0.00004   2.06972
    R7        2.07957   0.00000  -0.00005  -0.00004  -0.00009   2.07948
    R8        2.62214   0.00018   0.00006   0.00007   0.00010   2.62225
    R9        2.65264  -0.00012   0.00030  -0.00037  -0.00006   2.65258
   R10        2.65522   0.00010  -0.00031  -0.00012  -0.00040   2.65481
   R11        2.03961   0.00020   0.00019  -0.00023  -0.00004   2.03957
   R12        2.59975  -0.00013   0.00034   0.00034   0.00074   2.60049
   R13        1.91156   0.00001  -0.00006   0.00003  -0.00003   1.91153
   R14        2.53187  -0.00009   0.00008   0.00002   0.00012   2.53199
   R15        2.03602  -0.00002   0.00010  -0.00005   0.00005   2.03607
   R16        4.23767  -0.00067   0.01972   0.01170   0.03146   4.26912
   R17        2.91830  -0.00016   0.00007  -0.00009   0.00001   2.91831
   R18        2.07354   0.00005  -0.00012   0.00001  -0.00010   2.07345
   R19        2.07753   0.00003   0.00005  -0.00011  -0.00012   2.07742
   R20        2.07544   0.00000  -0.00001  -0.00011  -0.00011   2.07533
   R21        2.92745  -0.00006   0.00070   0.00033   0.00101   2.92846
   R22        2.07697   0.00002  -0.00004   0.00004  -0.00001   2.07697
   R23        2.07322  -0.00004   0.00013  -0.00011   0.00002   2.07324
   R24        2.88050  -0.00003  -0.00092  -0.00049  -0.00140   2.87910
   R25        2.07061  -0.00002  -0.00004  -0.00018  -0.00022   2.07039
   R26        2.07691  -0.00002  -0.00017  -0.00008  -0.00025   2.07666
   R27        2.40866  -0.00020  -0.00073  -0.00108  -0.00176   2.40690
   R28        2.53037   0.00031   0.00128   0.00197   0.00322   2.53359
   R29        4.00632   0.00018  -0.00317   0.00353   0.00040   4.00672
   R30        2.47170  -0.00152  -0.01953  -0.02840  -0.04798   2.42372
   R31        2.91746   0.00000   0.00028   0.00024   0.00047   2.91794
   R32        2.07177  -0.00002  -0.00006  -0.00001  -0.00004   2.07173
   R33        2.07040   0.00001  -0.00001   0.00001   0.00001   2.07041
   R34        2.07380   0.00000   0.00001   0.00003   0.00002   2.07381
   R35        2.84731  -0.00001  -0.00022   0.00013  -0.00009   2.84722
   R36        2.07942   0.00001  -0.00009  -0.00002  -0.00011   2.07931
   R37        2.08027   0.00000  -0.00004  -0.00002  -0.00006   2.08022
   R38        2.62068   0.00000  -0.00035   0.00010  -0.00023   2.62045
   R39        2.65707  -0.00006   0.00018  -0.00015   0.00002   2.65709
   R40        2.65476  -0.00013   0.00013  -0.00020  -0.00005   2.65471
   R41        2.03502   0.00000   0.00004   0.00002   0.00006   2.03508
   R42        2.59683  -0.00003  -0.00024  -0.00010  -0.00036   2.59648
   R43        1.91285   0.00000  -0.00002   0.00001  -0.00001   1.91284
   R44        2.53055  -0.00003   0.00020  -0.00012   0.00009   2.53064
   R45        2.03648  -0.00009   0.00029  -0.00011   0.00017   2.03666
   R46        4.01390  -0.00142   0.00227  -0.01765  -0.01537   3.99853
   R47        2.91791  -0.00004   0.00063  -0.00009   0.00054   2.91845
   R48        2.07273   0.00000   0.00001  -0.00001  -0.00002   2.07271
   R49        2.07244  -0.00003  -0.00009   0.00005   0.00001   2.07245
   R50        2.07051   0.00000   0.00011  -0.00002   0.00006   2.07057
   R51        2.84449   0.00000   0.00022  -0.00019   0.00004   2.84453
   R52        2.07843   0.00000  -0.00007  -0.00007  -0.00013   2.07830
   R53        2.07860   0.00002  -0.00016   0.00010  -0.00005   2.07854
   R54        2.62069   0.00035  -0.00058   0.00043  -0.00016   2.62053
   R55        2.65481  -0.00023   0.00042  -0.00041  -0.00001   2.65480
   R56        2.64377  -0.00003  -0.00006  -0.00053  -0.00056   2.64321
   R57        2.03423   0.00002   0.00000  -0.00002  -0.00002   2.03421
   R58        2.59473   0.00039  -0.00072   0.00032  -0.00040   2.59433
   R59        1.91310   0.00000   0.00002   0.00002   0.00004   1.91314
   R60        2.52774  -0.00041   0.00097  -0.00012   0.00086   2.52860
   R61        2.03624  -0.00019   0.00055  -0.00040   0.00015   2.03639
   R62        3.76558  -0.00022   0.00945  -0.01000  -0.00055   3.76503
   R63        1.86275  -0.00006  -0.00038  -0.00009  -0.00048   1.86227
   R64        2.13995   0.00184   0.01201   0.01786   0.02982   2.16977
   R65        3.65088  -0.00104   0.00887  -0.00803   0.00084   3.65172
   R66        2.39080   0.00010  -0.00021  -0.00041  -0.00059   2.39021
   R67        2.59012   0.00002   0.00067   0.00066   0.00140   2.59152
   R68        2.87084   0.00005  -0.00021   0.00021   0.00000   2.87084
   R69        4.76721   0.00089   0.05009   0.06183   0.11190   4.87911
   R70        2.76623  -0.00012  -0.00009  -0.00023  -0.00027   2.76596
   R71        1.91367   0.00000   0.00000  -0.00003  -0.00003   1.91364
   R72        2.90215  -0.00011  -0.00006  -0.00031  -0.00036   2.90180
   R73        2.07341  -0.00002  -0.00015  -0.00015  -0.00030   2.07310
   R74        2.07026  -0.00001   0.00011   0.00002   0.00013   2.07039
   R75        2.41134   0.00025   0.00017   0.00070   0.00082   2.41215
   R76        2.55386  -0.00004  -0.00013   0.00006  -0.00007   2.55379
   R77        4.36550  -0.00129   0.00501  -0.01100  -0.00604   4.35946
   R78        1.91747   0.00006  -0.00012   0.00008  -0.00004   1.91744
   R79        2.78632   0.00004  -0.00051  -0.00025  -0.00076   2.78555
   R80        2.06940  -0.00002   0.00011   0.00008   0.00018   2.06958
   R81        2.06312  -0.00002  -0.00007  -0.00009  -0.00016   2.06296
   R82        2.07096   0.00015  -0.00001   0.00006   0.00005   2.07100
   R83        2.07203  -0.00001   0.00002  -0.00004  -0.00002   2.07201
   R84        2.06881   0.00000   0.00000   0.00000   0.00000   2.06881
   R85        2.06930   0.00002  -0.00004   0.00007   0.00003   2.06933
    A1        1.92464  -0.00002   0.00014  -0.00005   0.00011   1.92475
    A2        1.93510  -0.00003  -0.00005   0.00003  -0.00002   1.93508
    A3        1.95264   0.00000  -0.00003  -0.00002  -0.00010   1.95253
    A4        1.88819   0.00002  -0.00004  -0.00009  -0.00007   1.88812
    A5        1.87355   0.00003  -0.00002   0.00029   0.00026   1.87381
    A6        1.88736   0.00000   0.00000  -0.00015  -0.00017   1.88719
    A7        1.98362  -0.00007  -0.00012  -0.00051  -0.00051   1.98311
    A8        1.90818   0.00010  -0.00022  -0.00003  -0.00032   1.90786
    A9        1.90764  -0.00005   0.00007   0.00049   0.00055   1.90818
   A10        1.88118   0.00004   0.00010   0.00006   0.00013   1.88131
   A11        1.92175   0.00000   0.00028  -0.00011   0.00013   1.92188
   A12        1.85705  -0.00001  -0.00011   0.00014   0.00005   1.85710
   A13        2.30576   0.00028  -0.00009  -0.00012  -0.00028   2.30548
   A14        2.14593  -0.00028   0.00016   0.00013   0.00039   2.14632
   A15        1.83147   0.00000  -0.00009  -0.00001  -0.00010   1.83137
   A16        1.91801  -0.00015  -0.00003   0.00042   0.00049   1.91850
   A17        2.24282   0.00007   0.00127  -0.00070   0.00053   2.24334
   A18        2.12213   0.00008  -0.00127   0.00030  -0.00101   2.12112
   A19        1.89395   0.00009   0.00002  -0.00029  -0.00025   1.89369
   A20        2.19195  -0.00007   0.00004   0.00002   0.00005   2.19200
   A21        2.19722  -0.00002  -0.00003   0.00030   0.00025   2.19747
   A22        1.92402  -0.00001  -0.00035   0.00046   0.00015   1.92417
   A23        2.15918   0.00004   0.00002  -0.00023  -0.00022   2.15896
   A24        2.19998  -0.00002   0.00031  -0.00022   0.00008   2.20006
   A25        1.85733   0.00007   0.00028  -0.00059  -0.00030   1.85703
   A26        2.24608  -0.00020   0.00240   0.00385   0.00600   2.25208
   A27        2.17959   0.00014  -0.00272  -0.00330  -0.00593   2.17366
   A28        1.93634   0.00004  -0.00018   0.00059   0.00038   1.93673
   A29        1.93585  -0.00001   0.00020   0.00001   0.00022   1.93607
   A30        1.93296   0.00000  -0.00017  -0.00059  -0.00078   1.93218
   A31        1.88901  -0.00002  -0.00028   0.00046   0.00021   1.88922
   A32        1.88533  -0.00002   0.00032  -0.00033  -0.00003   1.88530
   A33        1.88243   0.00000   0.00011  -0.00014   0.00001   1.88243
   A34        1.97208  -0.00008   0.00111   0.00028   0.00135   1.97343
   A35        1.91328   0.00004   0.00026  -0.00018   0.00007   1.91336
   A36        1.91155   0.00002  -0.00056   0.00028  -0.00024   1.91131
   A37        1.89788   0.00007  -0.00036  -0.00034  -0.00070   1.89719
   A38        1.89260  -0.00004  -0.00012  -0.00025  -0.00035   1.89224
   A39        1.87379   0.00000  -0.00040   0.00020  -0.00021   1.87358
   A40        1.94083   0.00014  -0.00145   0.00084  -0.00060   1.94023
   A41        1.94032   0.00004   0.00059  -0.00044   0.00013   1.94045
   A42        1.90424  -0.00007  -0.00097  -0.00019  -0.00114   1.90310
   A43        1.90247  -0.00007   0.00065   0.00021   0.00086   1.90333
   A44        1.88824  -0.00007   0.00041  -0.00040  -0.00001   1.88823
   A45        1.88622   0.00002   0.00083  -0.00005   0.00078   1.88701
   A46        2.11152   0.00003   0.00035   0.00218   0.00254   2.11406
   A47        2.03825  -0.00019   0.00013  -0.00159  -0.00152   2.03673
   A48        2.13297   0.00016  -0.00071  -0.00073  -0.00127   2.13171
   A49        1.81650  -0.00004  -0.00193  -0.00340  -0.00507   1.81143
   A50        1.85460  -0.00023   0.00241   0.00262   0.00514   1.85975
   A51        1.93718  -0.00001  -0.00012  -0.00013  -0.00026   1.93692
   A52        1.92218  -0.00004   0.00019  -0.00019   0.00001   1.92219
   A53        1.94225   0.00001  -0.00010   0.00003  -0.00004   1.94220
   A54        1.88729   0.00002   0.00020   0.00035   0.00052   1.88780
   A55        1.89182   0.00001   0.00007   0.00009   0.00016   1.89198
   A56        1.88128   0.00001  -0.00024  -0.00013  -0.00036   1.88092
   A57        1.97883   0.00004  -0.00107   0.00027  -0.00080   1.97803
   A58        1.89997  -0.00004   0.00039  -0.00003   0.00038   1.90034
   A59        1.90746   0.00001   0.00006  -0.00020  -0.00017   1.90729
   A60        1.90236   0.00000   0.00030   0.00002   0.00032   1.90268
   A61        1.91383  -0.00003   0.00044  -0.00005   0.00039   1.91422
   A62        1.85742   0.00001  -0.00006  -0.00002  -0.00008   1.85734
   A63        2.32108   0.00001  -0.00123  -0.00036  -0.00156   2.31952
   A64        2.13516  -0.00001   0.00119   0.00041   0.00157   2.13674
   A65        1.82669   0.00000   0.00005  -0.00002   0.00004   1.82673
   A66        1.91503  -0.00001  -0.00033  -0.00033  -0.00066   1.91437
   A67        2.24816   0.00004  -0.00013   0.00013   0.00001   2.24817
   A68        2.11943  -0.00004   0.00050   0.00016   0.00066   2.12009
   A69        1.90313  -0.00001   0.00036   0.00030   0.00066   1.90379
   A70        2.18771   0.00001  -0.00006  -0.00007  -0.00013   2.18758
   A71        2.19183  -0.00001  -0.00029  -0.00019  -0.00048   2.19136
   A72        1.91271  -0.00002  -0.00061  -0.00047  -0.00105   1.91166
   A73        2.19082   0.00010   0.00023   0.00102   0.00124   2.19205
   A74        2.17871  -0.00008   0.00035  -0.00046  -0.00012   2.17859
   A75        1.86718   0.00003   0.00051   0.00052   0.00101   1.86819
   A76        2.19204  -0.00017  -0.00091  -0.00075  -0.00158   2.19046
   A77        2.19220   0.00015  -0.00064   0.00018  -0.00056   2.19164
   A78        1.94283  -0.00001   0.00012  -0.00012   0.00001   1.94284
   A79        1.94039   0.00001  -0.00038   0.00036  -0.00005   1.94035
   A80        1.92534  -0.00004   0.00029  -0.00033  -0.00002   1.92532
   A81        1.88997   0.00000   0.00008  -0.00002   0.00004   1.89001
   A82        1.87646   0.00002  -0.00021  -0.00008  -0.00025   1.87620
   A83        1.88666   0.00001   0.00009   0.00019   0.00027   1.88692
   A84        1.96170   0.00013  -0.00058   0.00000  -0.00054   1.96116
   A85        1.90728  -0.00006   0.00020   0.00024   0.00046   1.90774
   A86        1.90651   0.00000  -0.00017  -0.00008  -0.00029   1.90622
   A87        1.91045  -0.00001   0.00039   0.00033   0.00070   1.91116
   A88        1.91868  -0.00008   0.00024  -0.00047  -0.00024   1.91843
   A89        1.85619   0.00002  -0.00005  -0.00001  -0.00006   1.85613
   A90        2.30433   0.00021  -0.00145  -0.00001  -0.00146   2.30287
   A91        2.15002  -0.00012   0.00145   0.00021   0.00168   2.15170
   A92        1.82881  -0.00009   0.00000  -0.00018  -0.00020   1.82862
   A93        1.90979   0.00004   0.00024   0.00040   0.00070   1.91049
   A94        2.25592   0.00001  -0.00051  -0.00006  -0.00060   2.25533
   A95        2.11747  -0.00005   0.00025  -0.00034  -0.00012   2.11736
   A96        1.90296  -0.00004   0.00005  -0.00021  -0.00015   1.90281
   A97        2.19006  -0.00003  -0.00002  -0.00034  -0.00036   2.18970
   A98        2.19001   0.00006  -0.00007   0.00051   0.00043   2.19045
   A99        1.90742   0.00009   0.00000   0.00037   0.00041   1.90783
   A100       2.19978  -0.00006   0.00038   0.00007   0.00044   2.20022
   A101       2.17579  -0.00003  -0.00037  -0.00049  -0.00087   2.17492
   A102       1.87579   0.00000  -0.00034  -0.00040  -0.00080   1.87499
   A103       2.24217  -0.00029   0.00272   0.00175   0.00433   2.24650
   A104       2.16086   0.00028  -0.00087  -0.00092  -0.00190   2.15896
   A105       1.77456  -0.00031  -0.00130  -0.00539  -0.00662   1.76794
   A106       2.06265   0.00064  -0.00201  -0.00328  -0.00526   2.05739
   A107       2.21128  -0.00037   0.00451   0.01035   0.01483   2.22611
   A108       2.09787   0.00010   0.00182   0.00244   0.00436   2.10223
   A109       2.12602   0.00001  -0.00046  -0.00040  -0.00079   2.12523
   A110       2.12285  -0.00004   0.00075   0.00066   0.00137   2.12422
   A111       2.03419   0.00003  -0.00030  -0.00024  -0.00058   2.03361
   A112       2.26336  -0.00040  -0.00665  -0.00976  -0.01643   2.24693
   A113       2.13654  -0.00016  -0.00121  -0.00051  -0.00164   2.13490
   A114       2.07561   0.00008   0.00059   0.00028   0.00082   2.07643
   A115       2.07092   0.00008   0.00068   0.00026   0.00089   2.07181
   A116       1.97823   0.00009  -0.00091   0.00017  -0.00079   1.97744
   A117       1.89974  -0.00015   0.00003   0.00005   0.00009   1.89983
   A118       1.90537   0.00011   0.00091   0.00053   0.00146   1.90683
   A119       1.82861   0.00002   0.00011   0.00006   0.00018   1.82879
   A120       1.94553  -0.00010   0.00017  -0.00029  -0.00011   1.94542
   A121       1.90354   0.00002  -0.00035  -0.00058  -0.00093   1.90261
   A122       2.10501  -0.00001   0.00061   0.00057   0.00101   2.10602
   A123       2.02979   0.00003   0.00015   0.00021   0.00045   2.03024
   A124       2.14694  -0.00003  -0.00069  -0.00099  -0.00157   2.14536
   A125       2.04558  -0.00019  -0.00439  -0.00327  -0.00787   2.03771
   A126       2.06408   0.00007  -0.00013  -0.00045  -0.00058   2.06350
   A127       2.16157  -0.00011   0.00013  -0.00011   0.00002   2.16159
   A128       2.04164   0.00001   0.00027  -0.00012   0.00015   2.04179
   A129       1.91701   0.00006   0.00058   0.00083   0.00141   1.91842
   A130       1.89434   0.00000  -0.00016  -0.00019  -0.00036   1.89398
   A131       1.90703   0.00003   0.00018   0.00024   0.00042   1.90745
   A132       1.91122   0.00001  -0.00010   0.00034   0.00024   1.91145
   A133       1.92664  -0.00005  -0.00043  -0.00058  -0.00101   1.92563
   A134       1.90725  -0.00006  -0.00007  -0.00063  -0.00070   1.90655
   A135       1.90525  -0.00004   0.00033  -0.00016   0.00017   1.90542
   A136       1.90512   0.00000  -0.00005   0.00020   0.00014   1.90526
   A137       1.97669   0.00006  -0.00033   0.00025  -0.00007   1.97662
   A138       1.87556   0.00001  -0.00022  -0.00023  -0.00045   1.87511
   A139       1.89359  -0.00002   0.00023  -0.00012   0.00010   1.89369
   A140       1.90499  -0.00001   0.00004   0.00004   0.00008   1.90507
   A141       1.76197   0.00018   0.00896   0.00971   0.01870   1.78066
   A142       1.55639   0.00021   0.00124   0.00070   0.00213   1.55852
   A143       1.65772  -0.00004  -0.00691   0.00159  -0.00536   1.65236
   A144       1.64967  -0.00019  -0.00210  -0.00113  -0.00320   1.64647
   A145       1.70444   0.00002  -0.00157  -0.00202  -0.00370   1.70075
   A146       1.55630   0.00058  -0.00212   0.00050  -0.00139   1.55491
   A147       1.47380  -0.00007  -0.00275  -0.00450  -0.00723   1.46657
   A148       1.46204  -0.00041   0.00203  -0.00465  -0.00260   1.45944
   A149       1.53815  -0.00016   0.00450  -0.00045   0.00403   1.54218
   A150       1.59574   0.00017   0.00302   0.00173   0.00473   1.60047
   A151       1.46312  -0.00050  -0.00012   0.00049   0.00038   1.46350
   A152       1.41109   0.00009  -0.00415  -0.00381  -0.00805   1.40304
   A153       3.18288  -0.00017  -0.00375  -0.00400  -0.00775   3.17514
   A154       3.23577   0.00012   0.00621   0.00521   0.01146   3.24723
   A155       3.41164  -0.00001   0.00687   0.00858   0.01550   3.42713
   A156       3.21411   0.00017  -0.00567   0.00229  -0.00323   3.21088
   A157       3.40091  -0.00025   0.00199  -0.00386  -0.00203   3.39889
   A158       3.02938  -0.00018   0.00407  -0.00350   0.00069   3.03008
   A159       3.04214   0.00008  -0.00336   0.00218  -0.00117   3.04097
   A160       3.27698   0.00066  -0.00386  -0.00014  -0.00402   3.27296
    D1        3.11139   0.00005  -0.00031   0.00331   0.00303   3.11442
    D2        1.00889  -0.00003  -0.00019   0.00359   0.00344   1.01232
    D3       -1.01739  -0.00004   0.00002   0.00317   0.00325  -1.01413
    D4        1.02053   0.00006  -0.00031   0.00343   0.00306   1.02359
    D5       -1.08197  -0.00002  -0.00020   0.00372   0.00347  -1.07850
    D6       -3.10824  -0.00003   0.00002   0.00329   0.00328  -3.10496
    D7       -1.08794   0.00007  -0.00026   0.00363   0.00336  -1.08459
    D8        3.09274   0.00000  -0.00014   0.00391   0.00376   3.09650
    D9        1.06647  -0.00001   0.00007   0.00349   0.00358   1.07005
   D10       -2.10519  -0.00010   0.00127   0.01233   0.01365  -2.09155
   D11        1.02850  -0.00012   0.00166   0.01272   0.01444   1.04294
   D12        0.01245   0.00001   0.00098   0.01201   0.01300   0.02546
   D13       -3.13703  -0.00001   0.00137   0.01240   0.01379  -3.12324
   D14        2.03130   0.00002   0.00105   0.01215   0.01320   2.04450
   D15       -1.11819  -0.00001   0.00145   0.01254   0.01399  -1.10420
   D16        3.13446   0.00004   0.00154  -0.00474  -0.00318   3.13128
   D17        0.01598  -0.00004   0.00242  -0.00582  -0.00337   0.01261
   D18       -0.00028   0.00007   0.00120  -0.00508  -0.00387  -0.00415
   D19       -3.11875  -0.00002   0.00208  -0.00616  -0.00406  -3.12281
   D20       -3.13478  -0.00002  -0.00101   0.00000  -0.00103  -3.13581
   D21       -0.00547  -0.00001   0.00156   0.00262   0.00418  -0.00129
   D22        0.00075  -0.00004  -0.00071   0.00030  -0.00043   0.00033
   D23        3.13006  -0.00003   0.00186   0.00292   0.00478   3.13484
   D24       -0.00031  -0.00007  -0.00125   0.00806   0.00680   0.00649
   D25       -3.12150  -0.00015   0.00663   0.01014   0.01687  -3.10464
   D26        3.12005   0.00001  -0.00202   0.00903   0.00699   3.12704
   D27       -0.00115  -0.00007   0.00586   0.01111   0.01706   0.01591
   D28       -0.00099   0.00000  -0.00006   0.00483   0.00479   0.00380
   D29       -3.13995   0.00003   0.00266   0.00083   0.00354  -3.13641
   D30       -3.13025  -0.00001  -0.00264   0.00220  -0.00044  -3.13069
   D31        0.01398   0.00001   0.00008  -0.00179  -0.00169   0.01229
   D32        0.00080   0.00004   0.00079  -0.00781  -0.00703  -0.00623
   D33        3.12298   0.00011  -0.00678  -0.00968  -0.01635   3.10663
   D34        3.13967   0.00001  -0.00201  -0.00370  -0.00574   3.13394
   D35       -0.02133   0.00009  -0.00957  -0.00557  -0.01506  -0.03638
   D36        1.89185   0.00013  -0.01933  -0.00396  -0.02328   1.86858
   D37       -2.68719   0.00019  -0.02061  -0.00576  -0.02636  -2.71356
   D38        0.31901  -0.00047  -0.01675  -0.00563  -0.02235   0.29667
   D39       -1.15028   0.00005  -0.01596  -0.00614  -0.02211  -1.17239
   D40       -1.22589   0.00003  -0.01008  -0.00158  -0.01164  -1.23753
   D41        0.47825   0.00009  -0.01136  -0.00338  -0.01473   0.46352
   D42       -2.79873  -0.00057  -0.00750  -0.00324  -0.01071  -2.80944
   D43        2.01516  -0.00005  -0.00671  -0.00376  -0.01047   2.00468
   D44        1.06960  -0.00006  -0.00061   0.00226   0.00168   1.07128
   D45       -3.09382   0.00000  -0.00014   0.00188   0.00176  -3.09207
   D46       -1.04218   0.00003  -0.00081   0.00218   0.00140  -1.04078
   D47       -1.03049  -0.00005  -0.00027   0.00128   0.00102  -1.02947
   D48        1.08928   0.00000   0.00020   0.00090   0.00109   1.09037
   D49        3.14092   0.00003  -0.00047   0.00120   0.00074  -3.14153
   D50       -3.12005  -0.00005  -0.00044   0.00184   0.00138  -3.11868
   D51       -1.00029   0.00001   0.00003   0.00146   0.00145  -0.99883
   D52        1.05135   0.00003  -0.00064   0.00176   0.00110   1.05245
   D53       -1.07232   0.00003   0.00526  -0.00320   0.00203  -1.07028
   D54        1.05094   0.00007   0.00550  -0.00266   0.00281   1.05375
   D55        3.12950   0.00008   0.00627  -0.00311   0.00313   3.13263
   D56        3.08243  -0.00001   0.00445  -0.00292   0.00154   3.08396
   D57       -1.07751   0.00003   0.00469  -0.00238   0.00232  -1.07519
   D58        1.00106   0.00004   0.00547  -0.00282   0.00264   1.00370
   D59        1.05018  -0.00002   0.00519  -0.00283   0.00236   1.05254
   D60       -3.10975   0.00002   0.00543  -0.00229   0.00314  -3.10662
   D61       -1.03119   0.00003   0.00621  -0.00274   0.00346  -1.02773
   D62       -0.90242   0.00024   0.00113   0.00498   0.00608  -0.89633
   D63        2.20801   0.00013  -0.00187   0.00006  -0.00184   2.20617
   D64       -3.04758   0.00014   0.00089   0.00484   0.00572  -3.04186
   D65        0.06284   0.00003  -0.00211  -0.00008  -0.00220   0.06064
   D66        1.18849   0.00019  -0.00067   0.00500   0.00432   1.19281
   D67       -1.98427   0.00008  -0.00368   0.00009  -0.00360  -1.98787
   D68        3.00907  -0.00023  -0.00337  -0.00533  -0.00868   3.00039
   D69       -0.09964  -0.00011  -0.00022  -0.00014  -0.00032  -0.09997
   D70       -3.01976   0.00006  -0.00176   0.00422   0.00245  -3.01731
   D71        0.09026  -0.00005  -0.00480  -0.00070  -0.00549   0.08477
   D72        0.04130   0.00016   0.00806  -0.00117   0.00687   0.04817
   D73       -0.05715   0.00007   0.00736  -0.00148   0.00583  -0.05131
   D74        2.27914   0.00049   0.00605  -0.00300   0.00303   2.28217
   D75       -1.04427  -0.00001  -0.00004   0.00075   0.00068  -1.04359
   D76        1.07622   0.00000  -0.00009   0.00093   0.00083   1.07705
   D77        3.09825   0.00000   0.00009   0.00077   0.00085   3.09910
   D78       -3.13373   0.00000  -0.00034   0.00052   0.00019  -3.13354
   D79       -1.01325   0.00000  -0.00039   0.00070   0.00034  -1.01290
   D80        1.00879   0.00000  -0.00021   0.00055   0.00037   1.00915
   D81        1.06424   0.00000  -0.00010   0.00080   0.00067   1.06491
   D82       -3.09846   0.00001  -0.00015   0.00098   0.00082  -3.09764
   D83       -1.07642   0.00001   0.00003   0.00082   0.00084  -1.07558
   D84       -0.12977  -0.00006  -0.01030  -0.01303  -0.02329  -0.15306
   D85        2.98377  -0.00004  -0.00895  -0.01137  -0.02027   2.96349
   D86       -2.24892  -0.00004  -0.01030  -0.01318  -0.02347  -2.27239
   D87        0.86462  -0.00002  -0.00895  -0.01152  -0.02045   0.84416
   D88        2.00736  -0.00004  -0.01064  -0.01314  -0.02378   1.98358
   D89       -1.16229  -0.00002  -0.00930  -0.01148  -0.02076  -1.18305
   D90        3.11416  -0.00007   0.00075   0.00070   0.00149   3.11565
   D91        0.00863   0.00003  -0.00059   0.00180   0.00122   0.00985
   D92       -0.00293  -0.00009  -0.00044  -0.00076  -0.00117  -0.00410
   D93       -3.10846   0.00001  -0.00178   0.00035  -0.00144  -3.10990
   D94       -3.11371   0.00006  -0.00076  -0.00102  -0.00182  -3.11553
   D95       -0.00509   0.00001  -0.00027   0.00021  -0.00008  -0.00517
   D96        0.00667   0.00008   0.00023   0.00023   0.00043   0.00710
   D97        3.11529   0.00003   0.00072   0.00145   0.00217   3.11746
   D98       -0.00191   0.00007   0.00050   0.00103   0.00150  -0.00041
   D99       -2.88660   0.00001   0.00481   0.00120   0.00598  -2.88063
   D100       3.10675  -0.00002   0.00172   0.00002   0.00174   3.10849
   D101       0.22205  -0.00007   0.00602   0.00019   0.00621   0.22827
   D102      -0.00822  -0.00004   0.00008   0.00041   0.00050  -0.00771
   D103       3.08832  -0.00001  -0.00044   0.00254   0.00212   3.09044
   D104      -3.11674   0.00001  -0.00042  -0.00082  -0.00125  -3.11799
   D105      -0.02020   0.00003  -0.00094   0.00131   0.00037  -0.01984
   D106       0.00618  -0.00002  -0.00035  -0.00087  -0.00121   0.00496
   D107       2.89084  -0.00003  -0.00470  -0.00122  -0.00588   2.88496
   D108      -3.09075  -0.00005   0.00017  -0.00303  -0.00286  -3.09360
   D109      -0.20608  -0.00005  -0.00418  -0.00338  -0.00753  -0.21361
   D110      -0.45305  -0.00002   0.01444   0.00327   0.01782  -0.43524
   D111      -2.03506  -0.00027   0.01217   0.00162   0.01386  -2.02121
   D112       1.20348   0.00005   0.00710   0.00500   0.01210   1.21558
   D113       2.80075   0.00016   0.01036   0.00677   0.01712   2.81787
   D114       2.99205  -0.00005   0.01938   0.00347   0.02293   3.01498
   D115       1.41004  -0.00030   0.01712   0.00181   0.01896   1.42901
   D116      -1.63460   0.00002   0.01205   0.00520   0.01720  -1.61740
   D117      -0.03733   0.00013   0.01531   0.00697   0.02223  -0.01510
   D118      -1.05574   0.00001   0.00127  -0.00174  -0.00043  -1.05616
   D119       3.10287  -0.00002   0.00102  -0.00232  -0.00129   3.10159
   D120       1.07876  -0.00001   0.00106  -0.00240  -0.00131   1.07745
   D121       1.05301   0.00001   0.00120  -0.00160  -0.00039   1.05262
   D122      -1.07156  -0.00002   0.00095  -0.00218  -0.00125  -1.07282
   D123      -3.09568   0.00000   0.00099  -0.00226  -0.00127  -3.09695
   D124      -3.13736   0.00002   0.00126  -0.00135  -0.00010  -3.13746
   D125       1.02125  -0.00001   0.00101  -0.00193  -0.00096   1.02029
   D126      -1.00286   0.00000   0.00105  -0.00201  -0.00098  -1.00384
   D127       0.41678   0.00009   0.01219   0.01030   0.02245   0.43923
   D128      -2.71675  -0.00004   0.01112   0.00677   0.01783  -2.69893
   D129       2.53955   0.00010   0.01234   0.01083   0.02317   2.56273
   D130      -0.59398  -0.00004   0.01127   0.00730   0.01855  -0.57544
   D131      -1.71081   0.00007   0.01264   0.01073   0.02337  -1.68745
   D132       1.43883  -0.00007   0.01157   0.00720   0.01874   1.45758
   D133      -3.13176   0.00016   0.00137   0.00130   0.00261  -3.12915
   D134       0.00837   0.00001  -0.00074  -0.00131  -0.00204   0.00633
   D135       0.00286   0.00027   0.00230   0.00436   0.00662   0.00948
   D136      -3.14020   0.00012   0.00018   0.00175   0.00197  -3.13823
   D137       3.13164  -0.00012  -0.00095  -0.00046  -0.00136   3.13028
   D138       0.00796  -0.00001   0.00068   0.00226   0.00296   0.01092
   D139      -0.00376  -0.00022  -0.00176  -0.00317  -0.00491  -0.00868
   D140      -3.12745  -0.00011  -0.00014  -0.00046  -0.00059  -3.12804
   D141      -0.00093  -0.00023  -0.00202  -0.00402  -0.00601  -0.00694
   D142       3.04212  -0.00024   0.01348   0.00072   0.01432   3.05644
   D143      -3.14119  -0.00009  -0.00011  -0.00166  -0.00179   3.14020
   D144      -0.09815  -0.00011   0.01540   0.00308   0.01854  -0.07960
   D145       0.00335   0.00009   0.00057   0.00079   0.00137   0.00472
   D146      -3.11783   0.00010  -0.00061   0.00336   0.00276  -3.11507
   D147       3.12704  -0.00002  -0.00105  -0.00193  -0.00297   3.12407
   D148       0.00586  -0.00001  -0.00223   0.00063  -0.00158   0.00428
   D149      -0.00149   0.00008   0.00087   0.00194   0.00279   0.00129
   D150      -3.05024   0.00014  -0.01406  -0.00271  -0.01671  -3.06695
   D151       3.12003   0.00007   0.00204  -0.00057   0.00144   3.12147
   D152       0.07128   0.00012  -0.01289  -0.00523  -0.01806   0.05322
   D153      -1.50559  -0.00011  -0.00155  -0.00779  -0.00940  -1.51499
   D154       0.25617   0.00011   0.00766   0.00208   0.00970   0.26586
   D155       1.71375  -0.00002   0.00537  -0.00293   0.00243   1.71618
   D156       3.12740   0.00009   0.00068  -0.00664  -0.00606   3.12134
   D157       1.52282  -0.00015   0.01635  -0.00228   0.01406   1.53688
   D158      -2.99861   0.00007   0.02555   0.00759   0.03316  -2.96545
   D159      -1.54103  -0.00006   0.02326   0.00258   0.02589  -1.51514
   D160      -0.12737   0.00005   0.01858  -0.00113   0.01740  -0.10998
   D161       0.02784  -0.00001  -0.00590   0.00291  -0.00300   0.02484
   D162      -2.47523   0.00026  -0.00930  -0.00337  -0.01269  -2.48791
   D163       1.72308   0.00021   0.00135   0.00576   0.00712   1.73020
   D164      -0.03836  -0.00002  -0.00742  -0.00404  -0.01152  -0.04988
   D165      -1.51175   0.00003  -0.00458   0.00048  -0.00415  -1.51591
   D166      -2.91912  -0.00002  -0.00003   0.00449   0.00447  -2.91465
   D167      -0.60318   0.00037   0.00032   0.00615   0.00647  -0.59671
   D168      -2.36462   0.00014  -0.00845  -0.00364  -0.01216  -2.37678
   D169       2.44517   0.00019  -0.00561   0.00087  -0.00480   2.44037
   D170       1.03780   0.00014  -0.00106   0.00488   0.00382   1.04163
   D171       0.88551   0.00008  -0.00391  -0.00561  -0.00955   0.87595
   D172      -2.27380   0.00000  -0.00402  -0.00503  -0.00908  -2.28287
   D173       0.06195  -0.00004  -0.00275   0.00068  -0.00208   0.05987
   D174      -3.09577  -0.00010   0.00085   0.00309   0.00394  -3.09183
   D175      -3.06279   0.00003  -0.00266   0.00012  -0.00256  -3.06534
   D176       0.06268  -0.00002   0.00094   0.00253   0.00346   0.06614
   D177      -1.15819   0.00005  -0.00148   0.00018  -0.00131  -1.15950
   D178       0.88722   0.00004  -0.00158  -0.00008  -0.00167   0.88555
   D179       3.01334   0.00006  -0.00179   0.00028  -0.00151   3.01183
   D180       1.96658  -0.00003  -0.00158   0.00072  -0.00086   1.96572
   D181      -2.27120  -0.00004  -0.00168   0.00046  -0.00122  -2.27241
   D182      -0.14507  -0.00002  -0.00189   0.00082  -0.00106  -0.14614
   D183       3.09760  -0.00005   0.01050   0.00552   0.01594   3.11354
   D184       1.38099  -0.00013   0.01197   0.00647   0.01846   1.39945
   D185      -1.63178   0.00051   0.00803   0.00574   0.01384  -1.61794
   D186      -0.17414  -0.00002   0.00727   0.00578   0.01305  -0.16108
   D187      -1.49196  -0.00010  -0.00850  -0.00794  -0.01643  -1.50839
   D188       0.53527  -0.00012  -0.00889  -0.00773  -0.01662   0.51866
   D189       2.61137  -0.00012  -0.00876  -0.00809  -0.01684   2.59453
   D190       1.66572  -0.00005  -0.01210  -0.01034  -0.02244   1.64329
   D191      -2.59023  -0.00007  -0.01248  -0.01013  -0.02262  -2.61285
   D192      -0.51413  -0.00007  -0.01235  -0.01049  -0.02284  -0.53698
   D193       0.73994  -0.00016   0.00778   0.00222   0.00998   0.74993
   D194      -2.45777  -0.00032   0.00969  -0.00180   0.00789  -2.44988
   D195      -1.32885  -0.00004   0.00815   0.00203   0.01018  -1.31867
   D196       1.75662  -0.00020   0.01007  -0.00199   0.00809   1.76470
   D197       2.89798  -0.00002   0.00842   0.00283   0.01124   2.90922
   D198      -0.29974  -0.00018   0.01034  -0.00119   0.00915  -0.29059
   D199       1.02587   0.00053   0.00403   0.01153   0.01556   1.04143
   D200      -2.05571   0.00070   0.00195   0.01578   0.01772  -2.03799
   D201      -0.00239   0.00019  -0.00095   0.00267   0.00173  -0.00066
   D202      -2.94728   0.00040  -0.00265   0.00683   0.00418  -2.94310
   D203       3.08160   0.00003   0.00108  -0.00139  -0.00033   3.08128
   D204       0.13670   0.00023  -0.00062   0.00276   0.00213   0.13884
   D205       2.06131   0.00006  -0.00818  -0.00244  -0.01061   2.05070
   D206      -2.66812   0.00026  -0.00649  -0.00173  -0.00806  -2.67618
   D207       0.41138   0.00011  -0.00143  -0.00419  -0.00556   0.40582
   D208      -1.20225  -0.00013  -0.00502  -0.00631  -0.01125  -1.21350
   D209      -2.39910  -0.00009   0.00946   0.01180   0.02127  -2.37784
   D210      -0.31008  -0.00004   0.00958   0.01258   0.02217  -0.28792
   D211       1.76829  -0.00009   0.00951   0.01185   0.02136   1.78965
   D212       0.93686   0.00011   0.00783   0.01594   0.02377   0.96063
   D213       3.02588   0.00016   0.00795   0.01672   0.02467   3.05055
   D214      -1.17893   0.00011   0.00787   0.01599   0.02386  -1.15507
         Item               Value     Threshold  Converged?
 Maximum Force            0.001841     0.000450     NO 
 RMS     Force            0.000210     0.000300     YES
 Maximum Displacement     0.181232     0.001800     NO 
 RMS     Displacement     0.035972     0.001200     NO 
 Predicted change in Energy=-1.773210D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.286906   -2.694307   -3.292553
      2          6           0       -3.519243   -1.375693   -3.568989
      3          6           0       -2.231531   -1.256041   -2.802036
      4          6           0       -1.786656   -0.329326   -1.869937
      5          7           0       -1.178169   -2.175013   -2.929495
      6          6           0       -0.156536   -1.786952   -2.093207
      7          7           0       -0.496652   -0.672376   -1.431922
      8          6           0       -5.295408   -0.643205   -0.058564
      9          6           0       -5.799126    0.448154    0.911011
     10          6           0       -5.078897    1.807281    0.722510
     11          6           0       -3.584057    1.679164    0.987579
     12          8           0       -3.148728    1.144100    2.058303
     13          8           0       -2.761692    2.113256    0.021759
     14          6           0       -2.409095   -3.756010    3.362572
     15          6           0       -1.090901   -3.368530    4.067191
     16          6           0       -0.247027   -2.409193    3.268664
     17          6           0       -0.337763   -1.926245    1.971970
     18          7           0        0.882049   -1.768593    3.808895
     19          6           0        1.422375   -0.934797    2.859845
     20          7           0        0.703377   -1.013919    1.732848
     21          6           0        4.444234   -4.321930   -1.231890
     22          6           0        5.013596   -2.965187   -1.701113
     23          6           0        4.052897   -1.829813   -1.469187
     24          6           0        3.016896   -1.662736   -0.562662
     25          7           0        4.064315   -0.644125   -2.222615
     26          6           0        3.060816    0.179485   -1.776066
     27          7           0        2.412042   -0.418753   -0.770255
     28          1           0       -5.226986   -2.712032   -3.856253
     29          1           0       -4.525037   -2.791452   -2.227478
     30          1           0       -3.706535   -3.576968   -3.595015
     31          1           0       -4.151749   -0.524261   -3.295909
     32          1           0       -3.326431   -1.285930   -4.648655
     33          1           0       -2.305048    0.532593   -1.478476
     34          1           0       -1.176054   -2.988446   -3.530775
     35          1           0        0.775743   -2.319221   -2.001438
     36          1           0       -4.228936   -0.846992    0.099552
     37          1           0       -5.435451   -0.334459   -1.104304
     38          1           0       -5.846517   -1.581071    0.092327
     39          1           0       -6.878538    0.598642    0.768860
     40          1           0       -5.648535    0.116673    1.945948
     41          1           0       -5.230413    2.198529   -0.289575
     42          1           0       -5.492603    2.534135    1.435360
     43          1           0       -3.027726   -2.870964    3.173119
     44          1           0       -2.983513   -4.446199    3.990306
     45          1           0       -2.216709   -4.255724    2.404661
     46          1           0       -1.327882   -2.913068    5.040388
     47          1           0       -0.512496   -4.279968    4.282820
     48          1           0       -1.079139   -2.142656    1.221451
     49          1           0        1.223048   -1.882490    4.755131
     50          1           0        2.267706   -0.282429    3.006063
     51          1           0        4.224437   -4.311934   -0.157355
     52          1           0        3.521595   -4.571608   -1.769600
     53          1           0        5.170719   -5.122109   -1.412133
     54          1           0        5.260009   -3.024825   -2.771281
     55          1           0        5.959864   -2.768560   -1.176012
     56          1           0        2.667453   -2.333977    0.202903
     57          1           0        4.697247   -0.439235   -2.985733
     58          1           0        2.809492    1.147825   -2.176564
     59          8           0       -0.655321    1.342243    0.905883
     60          1           0       -1.059317    0.989634    1.732686
     61          1           0       -1.574781    1.779368    0.374979
     62          6           0        3.202775    2.603453    1.328314
     63          8           0        2.535924    1.560447    1.587700
     64          7           0        2.603945    3.746251    0.863468
     65          6           0        1.153267    3.861320    0.706455
     66          6           0        0.646111    3.345148   -0.647915
     67          8           0        1.097913    2.257841   -1.140847
     68          7           0       -0.337137    4.064146   -1.233208
     69          1           0        0.664231    3.220981    1.450973
     70          1           0        0.852726    4.900948    0.877314
     71          1           0        3.183350    4.542708    0.628071
     72          1           0       -0.679127    4.889762   -0.752640
     73          6           0       -1.110345    3.600662   -2.399466
     74          1           0       -1.218181    4.415419   -3.123313
     75          1           0       -0.574686    2.769816   -2.862616
     76          1           0       -2.095339    3.254391   -2.066385
     77          6           0        4.706465    2.662186    1.536600
     78          1           0        4.924494    2.591813    2.608857
     79          1           0        5.170676    1.798289    1.050074
     80          1           0        5.161042    3.579963    1.149086
     81         29           0        0.798521    0.345426    0.114118
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0975441      0.0727851      0.0666624
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5202.6831880512 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34154 LenP2D=  124380.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.42D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999904    0.013610   -0.002079    0.001500 Ang=   1.59 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47725552     A.U. after   18 cycles
            NFock= 18  Conv=0.44D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7518,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34154 LenP2D=  124380.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000018224    0.000032047   -0.000154144
      3        6           0.000196702   -0.000303353    0.000421122
      4        6          -0.000201304    0.000268714   -0.000891972
      5        7           0.000089370   -0.000393518    0.000060979
      6        6          -0.000424828    0.000240238   -0.000111421
      7        7           0.001650427   -0.000379374   -0.000323440
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000160133   -0.000051662   -0.000063033
     10        6           0.000011196    0.000389575    0.000162288
     11        6           0.000078996    0.000914821   -0.000583155
     12        8          -0.000465564   -0.000440828    0.000282474
     13        8           0.000695809   -0.000399614   -0.000085931
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000019233    0.000035228    0.000001248
     16        6           0.000078071   -0.000096213    0.000057863
     17        6           0.000198553    0.000018543    0.000105637
     18        7          -0.000001280    0.000191989    0.000060490
     19        6           0.000028274   -0.000011860   -0.000148151
     20        7           0.000121871   -0.001284095    0.001305248
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000047176    0.000003808   -0.000006187
     23        6           0.000107034   -0.000018575    0.000159785
     24        6          -0.000807889    0.000341314   -0.000126581
     25        7           0.000268535    0.000483721    0.000191464
     26        6          -0.000940042   -0.000010744   -0.000282790
     27        7           0.001094135   -0.002102565   -0.000276060
     28        1          -0.000040906   -0.000046935    0.000016462
     29        1           0.000003550   -0.000020220   -0.000011365
     30        1           0.000025409   -0.000018512   -0.000047890
     31        1          -0.000053198   -0.000110202    0.000023702
     32        1           0.000009508    0.000065624    0.000032356
     33        1          -0.000155621    0.000071734   -0.000149436
     34        1          -0.000021060    0.000007833    0.000026031
     35        1          -0.000071887    0.000084008   -0.000170366
     36        1           0.000058921    0.000029791    0.000024856
     37        1          -0.000007420   -0.000019873    0.000048722
     38        1           0.000025418    0.000017233    0.000013145
     39        1           0.000013377   -0.000004918    0.000024410
     40        1           0.000028731   -0.000062096    0.000037903
     41        1           0.000015550    0.000017174    0.000002980
     42        1           0.000022554   -0.000165152    0.000032414
     43        1           0.000009729    0.000024697    0.000007408
     44        1           0.000018769    0.000001573   -0.000031502
     45        1           0.000003396   -0.000006409   -0.000001290
     46        1          -0.000016204   -0.000010273   -0.000010310
     47        1           0.000025496    0.000003114    0.000022665
     48        1          -0.000082556   -0.000156133   -0.000029549
     49        1          -0.000008928   -0.000016047   -0.000018106
     50        1          -0.000086595   -0.000002141    0.000124681
     51        1          -0.000000283   -0.000019188   -0.000004475
     52        1           0.000027247    0.000003361   -0.000035554
     53        1           0.000015989   -0.000012636    0.000021891
     54        1          -0.000029511    0.000014601    0.000018464
     55        1           0.000033860   -0.000037406   -0.000002750
     56        1           0.000084824   -0.000079817   -0.000159307
     57        1           0.000015431   -0.000017215   -0.000051124
     58        1           0.000207256    0.000161581   -0.000090337
     59        8           0.003787012    0.000442883   -0.000156348
     60        1           0.000146373   -0.000164342   -0.000148614
     61        1          -0.002668219   -0.000036231    0.001347353
     62        6          -0.000286149   -0.000145445    0.000350485
     63        8           0.000734827    0.000217535   -0.000621996
     64        7          -0.000137592    0.000277214   -0.000125697
     65        6           0.000379138   -0.000194482    0.000293915
     66        6          -0.000470719   -0.000363697   -0.000021759
     67        8           0.000654831    0.001571860   -0.000874344
     68        7           0.000087131    0.000158773   -0.000187478
     69        1          -0.000027680   -0.000006236    0.000056163
     70        1           0.000081562   -0.000058103    0.000043884
     71        1          -0.000017088   -0.000020771   -0.000053851
     72        1          -0.000082311   -0.000053040   -0.000048569
     73        6          -0.000190275   -0.000051801    0.000271599
     74        1           0.000079364    0.000001830    0.000018039
     75        1           0.000004829    0.000031041   -0.000001460
     76        1           0.000012510   -0.000053066   -0.000117213
     77        6           0.000071243    0.000039505   -0.000001228
     78        1          -0.000033326   -0.000007749   -0.000007649
     79        1          -0.000000649   -0.000009013    0.000022868
     80        1           0.000036410   -0.000012176   -0.000027635
     81       29          -0.003864150    0.001321701    0.000555725
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003864150 RMS     0.000518188

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002042887 RMS     0.000243090
 Search for a local minimum.
 Step number   9 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7    8    9
 DE= -2.37D-04 DEPred=-1.77D-04 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 2.14D-01 DXNew= 1.4270D+00 6.4078D-01
 Trust test= 1.33D+00 RLast= 2.14D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00185   0.00230   0.00230   0.00230   0.00233
     Eigenvalues ---    0.00305   0.00384   0.00463   0.00527   0.00543
     Eigenvalues ---    0.00568   0.00707   0.00720   0.00764   0.00839
     Eigenvalues ---    0.01044   0.01166   0.01192   0.01279   0.01341
     Eigenvalues ---    0.01365   0.01394   0.01406   0.01418   0.01467
     Eigenvalues ---    0.01516   0.01581   0.01711   0.01797   0.01822
     Eigenvalues ---    0.01830   0.01878   0.01920   0.01964   0.02047
     Eigenvalues ---    0.02075   0.02111   0.02147   0.02267   0.02271
     Eigenvalues ---    0.02277   0.02329   0.02471   0.02608   0.02784
     Eigenvalues ---    0.03034   0.03244   0.03461   0.03499   0.03571
     Eigenvalues ---    0.03938   0.04018   0.04061   0.04293   0.04525
     Eigenvalues ---    0.04822   0.05177   0.05286   0.05351   0.05377
     Eigenvalues ---    0.05385   0.05400   0.05409   0.05435   0.05479
     Eigenvalues ---    0.05509   0.05510   0.05522   0.05538   0.05925
     Eigenvalues ---    0.06592   0.06745   0.06893   0.06954   0.07326
     Eigenvalues ---    0.07427   0.07464   0.07487   0.07642   0.08309
     Eigenvalues ---    0.08842   0.09069   0.09147   0.09327   0.09473
     Eigenvalues ---    0.09479   0.09550   0.09784   0.10031   0.10465
     Eigenvalues ---    0.11661   0.11686   0.12307   0.12663   0.12842
     Eigenvalues ---    0.12939   0.12987   0.12991   0.13976   0.14184
     Eigenvalues ---    0.15808   0.15909   0.15977   0.15987   0.15990
     Eigenvalues ---    0.15993   0.15997   0.15998   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16006   0.16020   0.16039   0.16483
     Eigenvalues ---    0.17333   0.17724   0.18364   0.20099   0.21250
     Eigenvalues ---    0.21518   0.21681   0.21889   0.22151   0.22186
     Eigenvalues ---    0.22584   0.22718   0.22868   0.23029   0.23398
     Eigenvalues ---    0.23470   0.24340   0.24497   0.24714   0.24983
     Eigenvalues ---    0.24993   0.25171   0.25440   0.26201   0.27237
     Eigenvalues ---    0.27676   0.28027   0.28105   0.28106   0.28194
     Eigenvalues ---    0.29434   0.30548   0.31384   0.31440   0.31683
     Eigenvalues ---    0.32074   0.33594   0.33626   0.33640   0.33685
     Eigenvalues ---    0.33692   0.33749   0.33760   0.33770   0.33804
     Eigenvalues ---    0.33858   0.33951   0.33974   0.33981   0.34029
     Eigenvalues ---    0.34043   0.34058   0.34075   0.34093   0.34102
     Eigenvalues ---    0.34112   0.34126   0.34165   0.34174   0.34174
     Eigenvalues ---    0.34225   0.34229   0.34259   0.34265   0.34283
     Eigenvalues ---    0.34601   0.35032   0.35263   0.35916   0.36304
     Eigenvalues ---    0.36309   0.36319   0.36365   0.36396   0.39016
     Eigenvalues ---    0.39495   0.39799   0.42374   0.42555   0.42769
     Eigenvalues ---    0.45094   0.45164   0.45275   0.45491   0.45594
     Eigenvalues ---    0.45606   0.45699   0.45759   0.48694   0.48755
     Eigenvalues ---    0.49041   0.49120   0.49258   0.54826   0.54965
     Eigenvalues ---    0.55111   0.55715   0.56079   0.71278   0.71451
     Eigenvalues ---    0.745411000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-6.26124448D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.93467    0.38818    0.28262   -0.87818    0.27271
 Iteration  1 RMS(Cart)=  0.02520507 RMS(Int)=  0.00014955
 Iteration  2 RMS(Cart)=  0.00028237 RMS(Int)=  0.00004833
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00004833
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69437  -0.00008   0.00000   0.00000   0.00000  -7.69437
    Y1        4.79987  -0.00026   0.00000   0.00000   0.00000   4.79987
    Z1        6.72641  -0.00017   0.00001   0.00000   0.00000   6.72641
    X8       -9.88380   0.00000   0.00000   0.00000   0.00000  -9.88380
    Y8        1.69836   0.00021   0.00000   0.00000   0.00000   1.69836
    Z8        0.27729   0.00020  -0.00001   0.00000   0.00000   0.27729
   X14       -4.28474   0.00005   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833   0.00003   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63735   0.00006   0.00000   0.00000   0.00000  -5.63735
   X21        8.85523  -0.00007   0.00000   0.00000   0.00000   8.85523
   Y21        7.56515   0.00003   0.00000   0.00000   0.00000   7.56515
   Z21        2.81229  -0.00010   0.00000   0.00000   0.00000   2.81229
    R1        2.93027   0.00011  -0.00017   0.00042   0.00028   2.93055
    R2        2.07166   0.00004   0.00000   0.00008   0.00005   2.07171
    R3        2.07055   0.00001   0.00000   0.00010   0.00003   2.07058
    R4        2.07647  -0.00002  -0.00001  -0.00008  -0.00002   2.07645
    R5        2.84134   0.00002  -0.00009   0.00019   0.00013   2.84147
    R6        2.06972   0.00010  -0.00001   0.00008   0.00008   2.06980
    R7        2.07948   0.00002  -0.00002  -0.00001  -0.00003   2.07945
    R8        2.62225   0.00021  -0.00004   0.00032   0.00019   2.62243
    R9        2.65258  -0.00016   0.00007  -0.00020  -0.00010   2.65248
   R10        2.65481   0.00008  -0.00026   0.00012  -0.00016   2.65465
   R11        2.03957   0.00009  -0.00010   0.00017   0.00007   2.03964
   R12        2.60049  -0.00019   0.00028   0.00007   0.00043   2.60092
   R13        1.91153   0.00002  -0.00002   0.00002   0.00000   1.91154
   R14        2.53199  -0.00020   0.00003  -0.00007  -0.00001   2.53197
   R15        2.03607  -0.00002   0.00001   0.00006   0.00007   2.03614
   R16        4.26912  -0.00150   0.01218   0.00278   0.01495   4.28407
   R17        2.91831  -0.00017   0.00011  -0.00032  -0.00014   2.91817
   R18        2.07345   0.00006  -0.00007   0.00007   0.00000   2.07345
   R19        2.07742   0.00005  -0.00003   0.00006  -0.00001   2.07740
   R20        2.07533   0.00000  -0.00002  -0.00005  -0.00007   2.07526
   R21        2.92846  -0.00026   0.00051  -0.00039   0.00012   2.92858
   R22        2.07697  -0.00001  -0.00001  -0.00004  -0.00005   2.07691
   R23        2.07324  -0.00006   0.00003  -0.00007  -0.00004   2.07320
   R24        2.87910   0.00001  -0.00046  -0.00050  -0.00096   2.87815
   R25        2.07039  -0.00001  -0.00007  -0.00004  -0.00011   2.07028
   R26        2.07666   0.00006  -0.00007   0.00001  -0.00006   2.07660
   R27        2.40690  -0.00047  -0.00049  -0.00122  -0.00169   2.40522
   R28        2.53359   0.00031   0.00092   0.00157   0.00246   2.53605
   R29        4.00672   0.00040  -0.00202   0.00796   0.00597   4.01269
   R30        2.42372  -0.00074  -0.01422  -0.01858  -0.03283   2.39089
   R31        2.91794  -0.00003   0.00015   0.00002   0.00018   2.91812
   R32        2.07173  -0.00002  -0.00001  -0.00005  -0.00005   2.07168
   R33        2.07041   0.00001  -0.00001   0.00001   0.00002   2.07043
   R34        2.07381   0.00000   0.00002   0.00000  -0.00002   2.07379
   R35        2.84722   0.00006  -0.00014   0.00020   0.00004   2.84726
   R36        2.07931   0.00002  -0.00005  -0.00001  -0.00005   2.07926
   R37        2.08022   0.00001  -0.00002   0.00001  -0.00001   2.08020
   R38        2.62045   0.00006  -0.00017   0.00015  -0.00006   2.62039
   R39        2.65709  -0.00009   0.00005  -0.00013  -0.00008   2.65701
   R40        2.65471  -0.00014  -0.00003  -0.00003  -0.00008   2.65462
   R41        2.03508   0.00001   0.00003   0.00002   0.00005   2.03513
   R42        2.59648  -0.00002  -0.00010  -0.00025  -0.00033   2.59615
   R43        1.91284   0.00001  -0.00001   0.00001   0.00000   1.91284
   R44        2.53064  -0.00004   0.00003   0.00006   0.00010   2.53074
   R45        2.03666  -0.00009   0.00013  -0.00008   0.00006   2.03671
   R46        3.99853  -0.00193  -0.00188  -0.01502  -0.01692   3.98161
   R47        2.91845  -0.00010   0.00030  -0.00008   0.00022   2.91867
   R48        2.07271   0.00000   0.00000   0.00000  -0.00002   2.07269
   R49        2.07245  -0.00004   0.00002  -0.00012  -0.00005   2.07240
   R50        2.07057   0.00001   0.00002   0.00006   0.00005   2.07062
   R51        2.84453   0.00002   0.00004   0.00008   0.00015   2.84468
   R52        2.07830   0.00001  -0.00006  -0.00001  -0.00006   2.07824
   R53        2.07854   0.00004  -0.00004   0.00002  -0.00001   2.07853
   R54        2.62053   0.00032  -0.00029   0.00040   0.00012   2.62065
   R55        2.65480  -0.00017   0.00013  -0.00023  -0.00011   2.65470
   R56        2.64321   0.00008  -0.00023   0.00011  -0.00008   2.64313
   R57        2.03421   0.00002   0.00003  -0.00007  -0.00004   2.03417
   R58        2.59433   0.00039  -0.00028   0.00023  -0.00005   2.59428
   R59        1.91314  -0.00002   0.00001  -0.00001   0.00001   1.91314
   R60        2.52860  -0.00062   0.00042  -0.00015   0.00028   2.52888
   R61        2.03639  -0.00023   0.00019  -0.00027  -0.00008   2.03631
   R62        3.76503  -0.00056   0.00047   0.00119   0.00168   3.76672
   R63        1.86227   0.00014  -0.00017   0.00002  -0.00015   1.86212
   R64        2.16977   0.00204   0.00869   0.01490   0.02358   2.19334
   R65        3.65172  -0.00168   0.00197  -0.00375  -0.00181   3.64991
   R66        2.39021   0.00000  -0.00018  -0.00031  -0.00046   2.38975
   R67        2.59152  -0.00013   0.00044   0.00040   0.00090   2.59242
   R68        2.87084   0.00007  -0.00005   0.00010   0.00005   2.87089
   R69        4.87911   0.00053   0.03472   0.04530   0.08001   4.95912
   R70        2.76596  -0.00021  -0.00008  -0.00022  -0.00025   2.76570
   R71        1.91364   0.00000   0.00000  -0.00002  -0.00002   1.91361
   R72        2.90180  -0.00017  -0.00008  -0.00036  -0.00042   2.90137
   R73        2.07310  -0.00003  -0.00011  -0.00011  -0.00022   2.07288
   R74        2.07039   0.00002   0.00005   0.00009   0.00014   2.07053
   R75        2.41215   0.00039   0.00024   0.00053   0.00073   2.41288
   R76        2.55379   0.00002  -0.00002  -0.00005  -0.00006   2.55373
   R77        4.35946  -0.00130   0.00208  -0.01178  -0.00974   4.34972
   R78        1.91744   0.00010  -0.00005   0.00012   0.00007   1.91751
   R79        2.78555   0.00017  -0.00033   0.00010  -0.00023   2.78532
   R80        2.06958   0.00000   0.00005   0.00013   0.00018   2.06977
   R81        2.06296   0.00002  -0.00004  -0.00002  -0.00005   2.06290
   R82        2.07100   0.00000  -0.00003  -0.00012  -0.00014   2.07086
   R83        2.07201   0.00000  -0.00001   0.00002   0.00001   2.07202
   R84        2.06881   0.00001   0.00000   0.00001   0.00001   2.06882
   R85        2.06933   0.00002   0.00000   0.00002   0.00002   2.06936
    A1        1.92475  -0.00005   0.00003  -0.00004  -0.00001   1.92474
    A2        1.93508  -0.00003   0.00006  -0.00022  -0.00013   1.93495
    A3        1.95253  -0.00001  -0.00007   0.00002  -0.00010   1.95243
    A4        1.88812   0.00003  -0.00001  -0.00006  -0.00001   1.88811
    A5        1.87381   0.00005   0.00000   0.00042   0.00039   1.87420
    A6        1.88719   0.00001  -0.00001  -0.00011  -0.00013   1.88706
    A7        1.98311  -0.00007  -0.00020   0.00007  -0.00008   1.98302
    A8        1.90786   0.00011  -0.00014   0.00022   0.00000   1.90786
    A9        1.90818  -0.00008   0.00015  -0.00033  -0.00013   1.90805
   A10        1.88131   0.00004  -0.00004   0.00048   0.00043   1.88174
   A11        1.92188   0.00002   0.00018  -0.00031  -0.00015   1.92173
   A12        1.85710  -0.00001   0.00006  -0.00012  -0.00005   1.85704
   A13        2.30548   0.00040  -0.00020   0.00056   0.00022   2.30570
   A14        2.14632  -0.00037   0.00018  -0.00032   0.00002   2.14634
   A15        1.83137  -0.00003   0.00001  -0.00025  -0.00026   1.83111
   A16        1.91850  -0.00017   0.00014   0.00013   0.00037   1.91887
   A17        2.24334   0.00005   0.00039   0.00000   0.00034   2.24368
   A18        2.12112   0.00012  -0.00051  -0.00009  -0.00064   2.12048
   A19        1.89369   0.00011  -0.00016   0.00023   0.00007   1.89377
   A20        2.19200  -0.00008   0.00007  -0.00021  -0.00014   2.19186
   A21        2.19747  -0.00003   0.00010  -0.00002   0.00007   2.19754
   A22        1.92417   0.00001   0.00001   0.00001   0.00001   1.92417
   A23        2.15896   0.00005  -0.00006   0.00006   0.00001   2.15896
   A24        2.20006  -0.00006   0.00005  -0.00007  -0.00002   2.20004
   A25        1.85703   0.00008  -0.00003  -0.00013  -0.00016   1.85686
   A26        2.25208  -0.00046   0.00216   0.00059   0.00234   2.25442
   A27        2.17366   0.00037  -0.00218  -0.00057  -0.00255   2.17111
   A28        1.93673   0.00005  -0.00006   0.00048   0.00039   1.93712
   A29        1.93607  -0.00002   0.00014  -0.00008   0.00006   1.93614
   A30        1.93218   0.00004  -0.00024  -0.00007  -0.00034   1.93184
   A31        1.88922  -0.00002  -0.00003   0.00009   0.00009   1.88930
   A32        1.88530  -0.00004   0.00011  -0.00027  -0.00016   1.88514
   A33        1.88243  -0.00001   0.00008  -0.00017  -0.00006   1.88237
   A34        1.97343  -0.00029   0.00086  -0.00095  -0.00012   1.97331
   A35        1.91336   0.00009  -0.00002   0.00019   0.00016   1.91352
   A36        1.91131   0.00009  -0.00020   0.00037   0.00019   1.91150
   A37        1.89719   0.00010  -0.00046   0.00015  -0.00031   1.89688
   A38        1.89224   0.00004  -0.00005  -0.00001  -0.00006   1.89219
   A39        1.87358  -0.00003  -0.00017   0.00031   0.00014   1.87372
   A40        1.94023   0.00009  -0.00074   0.00068  -0.00005   1.94018
   A41        1.94045   0.00002   0.00016  -0.00033  -0.00021   1.94024
   A42        1.90310   0.00002  -0.00058   0.00051  -0.00005   1.90306
   A43        1.90333  -0.00007   0.00038  -0.00021   0.00017   1.90350
   A44        1.88823  -0.00004   0.00046  -0.00046  -0.00002   1.88821
   A45        1.88701  -0.00003   0.00038  -0.00022   0.00016   1.88717
   A46        2.11406   0.00017   0.00056   0.00193   0.00256   2.11662
   A47        2.03673  -0.00033  -0.00004  -0.00157  -0.00165   2.03508
   A48        2.13171   0.00016  -0.00043  -0.00052  -0.00094   2.13076
   A49        1.81143   0.00020  -0.00141  -0.00249  -0.00390   1.80753
   A50        1.85975  -0.00012   0.00163   0.00308   0.00468   1.86443
   A51        1.93692   0.00003  -0.00009   0.00005  -0.00005   1.93687
   A52        1.92219  -0.00005   0.00008  -0.00020  -0.00014   1.92205
   A53        1.94220   0.00000  -0.00002  -0.00004  -0.00005   1.94215
   A54        1.88780   0.00001   0.00013   0.00026   0.00037   1.88818
   A55        1.89198  -0.00001   0.00005   0.00000   0.00008   1.89205
   A56        1.88092   0.00002  -0.00014  -0.00006  -0.00020   1.88072
   A57        1.97803   0.00018  -0.00069   0.00072  -0.00003   1.97800
   A58        1.90034  -0.00008   0.00020  -0.00007   0.00017   1.90051
   A59        1.90729  -0.00002   0.00006  -0.00029  -0.00023   1.90706
   A60        1.90268  -0.00005   0.00014  -0.00004   0.00012   1.90280
   A61        1.91422  -0.00008   0.00031  -0.00026   0.00006   1.91428
   A62        1.85734   0.00003   0.00001  -0.00010  -0.00009   1.85725
   A63        2.31952   0.00018  -0.00081   0.00035  -0.00053   2.31899
   A64        2.13674  -0.00020   0.00079  -0.00043   0.00043   2.13716
   A65        1.82673   0.00002   0.00002   0.00011   0.00013   1.82686
   A66        1.91437  -0.00003  -0.00018  -0.00040  -0.00056   1.91382
   A67        2.24817   0.00007  -0.00005   0.00024   0.00018   2.24835
   A68        2.12009  -0.00005   0.00027   0.00013   0.00039   2.12048
   A69        1.90379  -0.00003   0.00020   0.00020   0.00039   1.90417
   A70        2.18758   0.00002  -0.00003  -0.00004  -0.00007   2.18751
   A71        2.19136   0.00001  -0.00015  -0.00015  -0.00029   2.19107
   A72        1.91166   0.00001  -0.00035  -0.00030  -0.00066   1.91100
   A73        2.19205   0.00012   0.00028   0.00085   0.00113   2.19319
   A74        2.17859  -0.00013   0.00011  -0.00052  -0.00041   2.17818
   A75        1.86819   0.00003   0.00031   0.00039   0.00070   1.86890
   A76        2.19046  -0.00007  -0.00076   0.00046  -0.00037   2.19009
   A77        2.19164   0.00005  -0.00044   0.00004  -0.00035   2.19129
   A78        1.94284  -0.00003   0.00003  -0.00009  -0.00005   1.94279
   A79        1.94035   0.00003  -0.00011   0.00017   0.00003   1.94038
   A80        1.92532  -0.00004   0.00007  -0.00011  -0.00002   1.92530
   A81        1.89001   0.00000   0.00006  -0.00009  -0.00005   1.88996
   A82        1.87620   0.00003  -0.00012   0.00001  -0.00008   1.87613
   A83        1.88692   0.00000   0.00007   0.00011   0.00017   1.88709
   A84        1.96116   0.00025  -0.00044   0.00073   0.00037   1.96153
   A85        1.90774  -0.00008   0.00019  -0.00002   0.00017   1.90791
   A86        1.90622  -0.00005  -0.00007  -0.00025  -0.00037   1.90585
   A87        1.91116  -0.00008   0.00022  -0.00004   0.00016   1.91132
   A88        1.91843  -0.00008   0.00009  -0.00026  -0.00019   1.91824
   A89        1.85613   0.00004   0.00004  -0.00020  -0.00015   1.85598
   A90        2.30287   0.00041  -0.00086   0.00061  -0.00021   2.30266
   A91        2.15170  -0.00034   0.00093  -0.00054   0.00037   2.15207
   A92        1.82862  -0.00007  -0.00008  -0.00006  -0.00015   1.82846
   A93        1.91049  -0.00018   0.00028  -0.00007   0.00024   1.91073
   A94        2.25533   0.00013  -0.00028   0.00004  -0.00025   2.25508
   A95        2.11736   0.00006  -0.00001   0.00003   0.00001   2.11737
   A96        1.90281   0.00006   0.00001   0.00009   0.00010   1.90291
   A97        2.18970  -0.00003  -0.00011  -0.00009  -0.00021   2.18949
   A98        2.19045  -0.00004   0.00008   0.00003   0.00011   2.19055
   A99        1.90783  -0.00011   0.00004  -0.00001   0.00006   1.90789
   A100       2.20022  -0.00004   0.00027  -0.00025   0.00001   2.20023
   A101       2.17492   0.00015  -0.00033   0.00028  -0.00006   2.17486
   A102       1.87499   0.00030  -0.00025   0.00004  -0.00025   1.87473
   A103       2.24650  -0.00075   0.00154  -0.00028   0.00118   2.24768
   A104       2.15896   0.00044  -0.00065   0.00031  -0.00044   2.15853
   A105       1.76794  -0.00018  -0.00121  -0.00404  -0.00519   1.76275
   A106       2.05739   0.00048  -0.00232  -0.00142  -0.00369   2.05370
   A107       2.22611  -0.00044   0.00438   0.00390   0.00817   2.23428
   A108       2.10223   0.00004   0.00145   0.00168   0.00305   2.10527
   A109       2.12523   0.00033  -0.00028   0.00034   0.00014   2.12537
   A110       2.12422  -0.00023   0.00048   0.00005   0.00050   2.12473
   A111       2.03361  -0.00010  -0.00021  -0.00039  -0.00064   2.03297
   A112       2.24693  -0.00046  -0.00464  -0.00771  -0.01236   2.23458
   A113       2.13490   0.00027  -0.00074   0.00073   0.00007   2.13497
   A114       2.07643  -0.00012   0.00036  -0.00032  -0.00001   2.07642
   A115       2.07181  -0.00015   0.00042  -0.00040  -0.00004   2.07177
   A116       1.97744   0.00010  -0.00058   0.00102   0.00041   1.97785
   A117       1.89983   0.00000   0.00017   0.00014   0.00032   1.90015
   A118       1.90683  -0.00007   0.00052  -0.00023   0.00030   1.90713
   A119       1.82879  -0.00014   0.00018  -0.00057  -0.00038   1.82841
   A120       1.94542   0.00005   0.00000  -0.00022  -0.00022   1.94520
   A121       1.90261   0.00005  -0.00030  -0.00018  -0.00048   1.90213
   A122       2.10602  -0.00039   0.00052  -0.00009   0.00028   2.10631
   A123       2.03024   0.00003   0.00004   0.00016   0.00026   2.03050
   A124       2.14536   0.00036  -0.00050   0.00033  -0.00011   2.14526
   A125       2.03771   0.00070  -0.00250   0.00043  -0.00224   2.03547
   A126       2.06350  -0.00006  -0.00016  -0.00011  -0.00027   2.06323
   A127       2.16159   0.00021   0.00016   0.00094   0.00110   2.16269
   A128       2.04179  -0.00014   0.00016  -0.00023  -0.00007   2.04172
   A129       1.91842  -0.00001   0.00037   0.00044   0.00081   1.91923
   A130       1.89398   0.00003  -0.00006  -0.00010  -0.00017   1.89381
   A131       1.90745  -0.00018   0.00019  -0.00084  -0.00065   1.90680
   A132       1.91145   0.00000  -0.00002   0.00009   0.00007   1.91152
   A133       1.92563   0.00009  -0.00044   0.00040  -0.00004   1.92559
   A134       1.90655   0.00007  -0.00004   0.00001  -0.00002   1.90653
   A135       1.90542  -0.00006   0.00017  -0.00025  -0.00008   1.90535
   A136       1.90526  -0.00001   0.00002   0.00007   0.00009   1.90535
   A137       1.97662   0.00006  -0.00014   0.00018   0.00005   1.97666
   A138       1.87511   0.00003  -0.00020   0.00006  -0.00015   1.87496
   A139       1.89369  -0.00001   0.00009  -0.00004   0.00005   1.89374
   A140       1.90507  -0.00001   0.00004  -0.00002   0.00002   1.90509
   A141       1.78066  -0.00004   0.00598   0.00674   0.01266   1.79332
   A142       1.55852   0.00019   0.00022   0.00223   0.00271   1.56122
   A143       1.65236   0.00013  -0.00315   0.00094  -0.00239   1.64998
   A144       1.64647   0.00011  -0.00102   0.00041  -0.00055   1.64592
   A145       1.70075   0.00009  -0.00162  -0.00153  -0.00323   1.69751
   A146       1.55491   0.00035  -0.00182   0.00309   0.00147   1.55637
   A147       1.46657  -0.00009  -0.00220  -0.00432  -0.00647   1.46009
   A148       1.45944  -0.00058   0.00075  -0.00550  -0.00475   1.45469
   A149       1.54218  -0.00057   0.00289  -0.00465  -0.00180   1.54038
   A150       1.60047   0.00023   0.00191   0.00176   0.00371   1.60418
   A151       1.46350   0.00003   0.00078   0.00146   0.00227   1.46577
   A152       1.40304   0.00002  -0.00271  -0.00303  -0.00582   1.39722
   A153       3.17514   0.00015  -0.00238  -0.00277  -0.00520   3.16994
   A154       3.24723  -0.00013   0.00378   0.00242   0.00619   3.25342
   A155       3.42713   0.00007   0.00496   0.00715   0.01211   3.43924
   A156       3.21088   0.00032  -0.00293   0.00316   0.00032   3.21120
   A157       3.39889   0.00010   0.00080  -0.00159  -0.00084   3.39804
   A158       3.03008  -0.00040   0.00138  -0.00315  -0.00160   3.02848
   A159       3.04097   0.00042  -0.00139   0.00548   0.00409   3.04506
   A160       3.27296   0.00051  -0.00341   0.00294  -0.00049   3.27247
    D1        3.11442   0.00005   0.00020   0.00359   0.00382   3.11823
    D2        1.01232  -0.00004   0.00048   0.00278   0.00332   1.01565
    D3       -1.01413  -0.00004   0.00041   0.00298   0.00346  -1.01067
    D4        1.02359   0.00006   0.00016   0.00383   0.00392   1.02751
    D5       -1.07850  -0.00002   0.00044   0.00302   0.00343  -1.07508
    D6       -3.10496  -0.00002   0.00036   0.00322   0.00357  -3.10139
    D7       -1.08459   0.00008   0.00017   0.00411   0.00424  -1.08035
    D8        3.09650  -0.00001   0.00046   0.00330   0.00375   3.10025
    D9        1.07005  -0.00001   0.00038   0.00350   0.00388   1.07393
   D10       -2.09155  -0.00007   0.00263   0.00912   0.01186  -2.07969
   D11        1.04294  -0.00017   0.00171   0.00670   0.00851   1.05145
   D12        0.02546   0.00005   0.00229   0.00978   0.01211   0.03757
   D13       -3.12324  -0.00005   0.00138   0.00736   0.00876  -3.11449
   D14        2.04450   0.00007   0.00244   0.00974   0.01221   2.05670
   D15       -1.10420  -0.00003   0.00152   0.00732   0.00885  -1.09535
   D16        3.13128   0.00014   0.00221  -0.00222  -0.00005   3.13123
   D17        0.01261  -0.00005   0.00088  -0.00455  -0.00364   0.00897
   D18       -0.00415   0.00023   0.00301  -0.00012   0.00286  -0.00128
   D19       -3.12281   0.00004   0.00167  -0.00244  -0.00073  -3.12354
   D20       -3.13581   0.00009   0.00060   0.00152   0.00214  -3.13367
   D21       -0.00129  -0.00002   0.00134   0.00164   0.00300   0.00171
   D22        0.00033   0.00001  -0.00010  -0.00033  -0.00043  -0.00011
   D23        3.13484  -0.00009   0.00064  -0.00021   0.00043   3.13527
   D24        0.00649  -0.00039  -0.00485   0.00054  -0.00427   0.00222
   D25       -3.10464  -0.00033   0.00284   0.00412   0.00714  -3.09750
   D26        3.12704  -0.00021  -0.00360   0.00267  -0.00096   3.12608
   D27        0.01591  -0.00016   0.00408   0.00625   0.01045   0.02636
   D28        0.00380  -0.00026  -0.00300   0.00070  -0.00227   0.00153
   D29       -3.13641  -0.00006   0.00138  -0.00111   0.00029  -3.13612
   D30       -3.13069  -0.00016  -0.00373   0.00058  -0.00314  -3.13382
   D31        0.01229   0.00004   0.00064  -0.00123  -0.00058   0.01171
   D32       -0.00623   0.00039   0.00475  -0.00075   0.00396  -0.00227
   D33        3.10663   0.00033  -0.00260  -0.00410  -0.00666   3.09997
   D34        3.13394   0.00019   0.00026   0.00110   0.00133   3.13527
   D35       -0.03638   0.00012  -0.00709  -0.00225  -0.00929  -0.04567
   D36        1.86858  -0.00001  -0.01974  -0.01540  -0.03517   1.83341
   D37       -2.71356   0.00012  -0.02129  -0.01638  -0.03766  -2.75122
   D38        0.29667  -0.00039  -0.01788  -0.01932  -0.03718   0.25949
   D39       -1.17239  -0.00043  -0.01835  -0.02088  -0.03926  -1.21165
   D40       -1.23753   0.00006  -0.01073  -0.01124  -0.02196  -1.25949
   D41        0.46352   0.00020  -0.01228  -0.01222  -0.02445   0.43907
   D42       -2.80944  -0.00032  -0.00887  -0.01516  -0.02396  -2.83341
   D43        2.00468  -0.00036  -0.00934  -0.01672  -0.02604   1.97864
   D44        1.07128  -0.00003   0.00107  -0.00054   0.00056   1.07183
   D45       -3.09207  -0.00003   0.00104  -0.00085   0.00020  -3.09187
   D46       -1.04078   0.00004   0.00071  -0.00015   0.00057  -1.04021
   D47       -1.02947  -0.00003   0.00105  -0.00092   0.00014  -1.02933
   D48        1.09037  -0.00003   0.00103  -0.00124  -0.00022   1.09016
   D49       -3.14153   0.00005   0.00069  -0.00053   0.00016  -3.14137
   D50       -3.11868  -0.00002   0.00102  -0.00061   0.00039  -3.11828
   D51       -0.99883  -0.00003   0.00099  -0.00093   0.00004  -0.99880
   D52        1.05245   0.00005   0.00065  -0.00022   0.00041   1.05286
   D53       -1.07028   0.00004   0.00128  -0.00212  -0.00086  -1.07114
   D54        1.05375   0.00003   0.00135  -0.00214  -0.00082   1.05293
   D55        3.13263   0.00002   0.00154  -0.00229  -0.00078   3.13186
   D56        3.08396   0.00004   0.00106  -0.00184  -0.00077   3.08320
   D57       -1.07519   0.00003   0.00114  -0.00186  -0.00073  -1.07592
   D58        1.00370   0.00002   0.00133  -0.00201  -0.00069   1.00301
   D59        1.05254   0.00000   0.00154  -0.00228  -0.00073   1.05180
   D60       -3.10662  -0.00002   0.00162  -0.00230  -0.00069  -3.10731
   D61       -1.02773  -0.00002   0.00181  -0.00245  -0.00065  -1.02838
   D62       -0.89633   0.00001  -0.00261   0.00404   0.00139  -0.89494
   D63        2.20617   0.00015   0.00118  -0.00057   0.00055   2.20672
   D64       -3.04186  -0.00002  -0.00257   0.00415   0.00157  -3.04029
   D65        0.06064   0.00012   0.00122  -0.00046   0.00073   0.06138
   D66        1.19281   0.00007  -0.00348   0.00479   0.00130   1.19410
   D67       -1.98787   0.00021   0.00031   0.00018   0.00046  -1.98742
   D68        3.00039  -0.00004   0.00050  -0.00409  -0.00363   2.99676
   D69       -0.09997  -0.00018  -0.00351   0.00079  -0.00273  -0.10270
   D70       -3.01731   0.00002  -0.00148   0.00215   0.00067  -3.01664
   D71        0.08477   0.00016   0.00238  -0.00245  -0.00009   0.08468
   D72        0.04817   0.00014   0.00305   0.00028   0.00329   0.05147
   D73       -0.05131  -0.00002  -0.00056   0.00085   0.00018  -0.05113
   D74        2.28217   0.00017  -0.00206  -0.00307  -0.00520   2.27697
   D75       -1.04359   0.00000   0.00008   0.00080   0.00085  -1.04274
   D76        1.07705   0.00000  -0.00005   0.00118   0.00110   1.07814
   D77        3.09910  -0.00001   0.00011   0.00086   0.00096   3.10006
   D78       -3.13354   0.00000  -0.00007   0.00057   0.00051  -3.13303
   D79       -1.01290   0.00001  -0.00021   0.00095   0.00076  -1.01215
   D80        1.00915  -0.00001  -0.00004   0.00063   0.00062   1.00977
   D81        1.06491   0.00001   0.00007   0.00081   0.00088   1.06579
   D82       -3.09764   0.00001  -0.00006   0.00118   0.00113  -3.09651
   D83       -1.07558   0.00000   0.00010   0.00087   0.00099  -1.07459
   D84       -0.15306  -0.00004  -0.00698  -0.00824  -0.01519  -0.16826
   D85        2.96349  -0.00005  -0.00690  -0.00627  -0.01313   2.95036
   D86       -2.27239  -0.00002  -0.00688  -0.00860  -0.01547  -2.28787
   D87        0.84416  -0.00004  -0.00680  -0.00663  -0.01341   0.83075
   D88        1.98358   0.00001  -0.00715  -0.00831  -0.01547   1.96812
   D89       -1.18305  -0.00001  -0.00707  -0.00634  -0.01340  -1.19645
   D90        3.11565  -0.00003   0.00099   0.00098   0.00200   3.11765
   D91        0.00985   0.00003  -0.00017   0.00181   0.00164   0.01149
   D92       -0.00410  -0.00002   0.00091  -0.00074   0.00019  -0.00391
   D93       -3.10990   0.00005  -0.00026   0.00010  -0.00017  -3.11007
   D94       -3.11553   0.00006  -0.00033  -0.00140  -0.00176  -3.11729
   D95       -0.00517   0.00000   0.00015  -0.00089  -0.00075  -0.00592
   D96        0.00710   0.00006  -0.00029   0.00010  -0.00021   0.00690
   D97        3.11746  -0.00001   0.00020   0.00061   0.00081   3.11827
   D98       -0.00041  -0.00003  -0.00121   0.00112  -0.00010  -0.00051
   D99       -2.88063  -0.00006   0.00240  -0.00236   0.00000  -2.88063
   D100       3.10849  -0.00008  -0.00015   0.00037   0.00022   3.10871
   D101       0.22827  -0.00012   0.00346  -0.00312   0.00032   0.22859
   D102      -0.00771  -0.00007  -0.00046   0.00061   0.00015  -0.00756
   D103       3.09044  -0.00003   0.00043   0.00135   0.00179   3.09223
   D104      -3.11799  -0.00001  -0.00095   0.00009  -0.00087  -3.11886
   D105      -0.01984   0.00004  -0.00006   0.00083   0.00077  -0.01907
   D106       0.00496   0.00006   0.00101  -0.00105  -0.00003   0.00493
   D107       2.88496   0.00007  -0.00266   0.00252  -0.00014   2.88482
   D108      -3.09360   0.00001   0.00012  -0.00182  -0.00170  -3.09530
   D109      -0.21361   0.00002  -0.00355   0.00174  -0.00181  -0.21542
   D110      -0.43524  -0.00015   0.00460   0.00349   0.00825  -0.42698
   D111      -2.02121  -0.00036   0.00383   0.00062   0.00450  -2.01671
   D112       1.21558   0.00006   0.00111   0.00511   0.00616   1.22173
   D113       2.81787   0.00025   0.00322   0.00664   0.00985   2.82773
   D114       3.01498  -0.00018   0.00878  -0.00069   0.00823   3.02321
   D115       1.42901  -0.00039   0.00801  -0.00356   0.00447   1.43348
   D116      -1.61740   0.00003   0.00529   0.00093   0.00613  -1.61126
   D117      -0.01510   0.00022   0.00740   0.00246   0.00983  -0.00527
   D118      -1.05616  -0.00001   0.00015  -0.00102  -0.00083  -1.05699
   D119       3.10159  -0.00002   0.00002  -0.00143  -0.00139   3.10020
   D120       1.07745   0.00001  -0.00009  -0.00104  -0.00109   1.07636
   D121       1.05262  -0.00001   0.00017  -0.00108  -0.00091   1.05171
   D122      -1.07282  -0.00001   0.00004  -0.00149  -0.00147  -1.07429
   D123      -3.09695   0.00001  -0.00007  -0.00110  -0.00117  -3.09812
   D124      -3.13746  -0.00001   0.00023  -0.00090  -0.00069  -3.13814
   D125       1.02029  -0.00001   0.00010  -0.00131  -0.00125   1.01904
   D126      -1.00384   0.00002  -0.00001  -0.00092  -0.00095  -1.00479
   D127       0.43923   0.00001   0.00614   0.00605   0.01216   0.45140
   D128      -2.69893  -0.00001   0.00827   0.00126   0.00946  -2.68946
   D129       2.56273   0.00001   0.00624   0.00648   0.01273   2.57545
   D130      -0.57544  -0.00001   0.00837   0.00168   0.01003  -0.56540
   D131      -1.68745  -0.00004   0.00647   0.00606   0.01252  -1.67492
   D132       1.45758  -0.00006   0.00859   0.00126   0.00983   1.46741
   D133      -3.12915  -0.00005  -0.00023  -0.00216  -0.00246  -3.13160
   D134       0.00633   0.00003   0.00034  -0.00152  -0.00118   0.00515
   D135       0.00948  -0.00003  -0.00207   0.00198  -0.00012   0.00936
   D136      -3.13823   0.00005  -0.00150   0.00262   0.00115  -3.13708
   D137       3.13028   0.00004   0.00002   0.00221   0.00227   3.13255
   D138       0.01092   0.00000   0.00083   0.00118   0.00203   0.01295
   D139      -0.00868   0.00002   0.00165  -0.00148   0.00020  -0.00848
   D140      -3.12804  -0.00002   0.00246  -0.00251  -0.00004  -3.12808
   D141      -0.00694   0.00002   0.00177  -0.00179   0.00001  -0.00693
   D142       3.05644  -0.00014   0.00807  -0.00079   0.00738   3.06382
   D143       3.14020  -0.00005   0.00125  -0.00237  -0.00115   3.13906
   D144      -0.07960  -0.00020   0.00755  -0.00138   0.00623  -0.07338
   D145       0.00472  -0.00001  -0.00062   0.00042  -0.00020   0.00452
   D146      -3.11507  -0.00002   0.00037  -0.00104  -0.00068  -3.11575
   D147       3.12407   0.00003  -0.00143   0.00145   0.00004   3.12410
   D148       0.00428   0.00002  -0.00044  -0.00002  -0.00045   0.00383
   D149       0.00129   0.00000  -0.00069   0.00082   0.00012   0.00141
   D150      -3.06695   0.00021  -0.00682  -0.00008  -0.00688  -3.07383
   D151       3.12147   0.00000  -0.00165   0.00226   0.00059   3.12206
   D152       0.05322   0.00021  -0.00778   0.00135  -0.00640   0.04682
   D153      -1.51499   0.00016  -0.00536  -0.00122  -0.00660  -1.52159
   D154       0.26586   0.00015   0.00070   0.00585   0.00646   0.27232
   D155       1.71618  -0.00004  -0.00123   0.00085  -0.00038   1.71579
   D156       3.12134   0.00004  -0.00428  -0.00163  -0.00600   3.11535
   D157       1.53688  -0.00004   0.00195  -0.00009   0.00188   1.53876
   D158      -2.96545  -0.00005   0.00800   0.00697   0.01494  -2.95051
   D159      -1.51514  -0.00024   0.00608   0.00198   0.00810  -1.50704
   D160      -0.10998  -0.00015   0.00303  -0.00051   0.00249  -0.10749
   D161       0.02484  -0.00009  -0.00035   0.00093   0.00058   0.02542
   D162      -2.48791   0.00030  -0.00328   0.00112  -0.00211  -2.49002
   D163       1.73020   0.00005   0.00104   0.00656   0.00753   1.73772
   D164      -0.04988   0.00005  -0.00478  -0.00045  -0.00528  -0.05516
   D165      -1.51591   0.00014  -0.00251   0.00381   0.00121  -1.51470
   D166      -2.91465   0.00014   0.00041   0.00699   0.00738  -2.90727
   D167      -0.59671   0.00029   0.00056   0.01088   0.01142  -0.58529
   D168      -2.37678   0.00030  -0.00526   0.00387  -0.00139  -2.37817
   D169       2.44037   0.00039  -0.00299   0.00813   0.00510   2.44548
   D170       1.04163   0.00039  -0.00007   0.01131   0.01127   1.05290
   D171       0.87595  -0.00017  -0.00287  -0.00249  -0.00538   0.87057
   D172      -2.28287  -0.00013  -0.00301  -0.00225  -0.00529  -2.28816
   D173       0.05987   0.00000  -0.00127   0.00039  -0.00090   0.05897
   D174      -3.09183   0.00005   0.00086   0.00166   0.00251  -3.08932
   D175      -3.06534  -0.00003  -0.00114   0.00016  -0.00100  -3.06634
   D176       0.06614   0.00001   0.00099   0.00143   0.00242   0.06856
   D177      -1.15950  -0.00001  -0.00073   0.00079   0.00007  -1.15943
   D178       0.88555  -0.00002  -0.00086   0.00076  -0.00010   0.88545
   D179       3.01183   0.00000  -0.00088   0.00090   0.00002   3.01185
   D180       1.96572   0.00003  -0.00087   0.00102   0.00016   1.96588
   D181      -2.27241   0.00002  -0.00100   0.00099  -0.00001  -2.27242
   D182      -0.14614   0.00004  -0.00102   0.00113   0.00012  -0.14602
   D183       3.11354  -0.00025   0.00623  -0.00237   0.00380   3.11734
   D184       1.39945  -0.00043   0.00768  -0.00205   0.00564   1.40509
   D185      -1.61794   0.00007   0.00418   0.00042   0.00466  -1.61328
   D186      -0.16108   0.00005   0.00457   0.00144   0.00601  -0.15508
   D187      -1.50839   0.00017  -0.00586  -0.00310  -0.00896  -1.51735
   D188       0.51866   0.00005  -0.00588  -0.00311  -0.00898   0.50967
   D189       2.59453   0.00007  -0.00583  -0.00338  -0.00920   2.58533
   D190       1.64329   0.00012  -0.00799  -0.00438  -0.01237   1.63092
   D191      -2.61285   0.00001  -0.00800  -0.00438  -0.01239  -2.62524
   D192      -0.53698   0.00003  -0.00796  -0.00465  -0.01261  -0.54959
   D193       0.74993  -0.00010   0.00513  -0.00155   0.00358   0.75350
   D194      -2.44988  -0.00001   0.00642   0.00590   0.01231  -2.43757
   D195      -1.31867  -0.00007   0.00513  -0.00191   0.00321  -1.31546
   D196       1.76470   0.00002   0.00641   0.00553   0.01195   1.77665
   D197       2.90922  -0.00007   0.00538  -0.00126   0.00411   2.91333
   D198      -0.29059   0.00002   0.00666   0.00619   0.01285  -0.27775
   D199       1.04143   0.00021   0.00277   0.01048   0.01325   1.05468
   D200      -2.03799   0.00012   0.00138   0.00253   0.00391  -2.03408
   D201      -0.00066  -0.00001  -0.00076  -0.00316  -0.00392  -0.00458
   D202      -2.94310  -0.00002  -0.00174  -0.00678  -0.00852  -2.95162
   D203       3.08128   0.00006   0.00059   0.00445   0.00504   3.08632
   D204       0.13884   0.00004  -0.00038   0.00083   0.00045   0.13928
   D205       2.05070   0.00013  -0.00392  -0.00122  -0.00522   2.04548
   D206      -2.67618   0.00028  -0.00342   0.00065  -0.00262  -2.67880
   D207       0.40582   0.00001  -0.00090  -0.00222  -0.00302   0.40280
   D208      -1.21350  -0.00022  -0.00303  -0.00412  -0.00708  -1.22058
   D209      -2.37784   0.00005   0.00700   0.01430   0.02130  -2.35654
   D210      -0.28792   0.00006   0.00717   0.01460   0.02176  -0.26615
   D211       1.78965   0.00006   0.00719   0.01407   0.02126   1.81091
   D212       0.96063   0.00003   0.00608   0.01071   0.01678   0.97741
   D213       3.05055   0.00004   0.00624   0.01101   0.01725   3.06780
   D214      -1.15507   0.00003   0.00627   0.01048   0.01674  -1.13833
         Item               Value     Threshold  Converged?
 Maximum Force            0.002042     0.000450     NO 
 RMS     Force            0.000245     0.000300     YES
 Maximum Displacement     0.113372     0.001800     NO 
 RMS     Displacement     0.025187     0.001200     NO 
 Predicted change in Energy=-1.182930D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.320405   -2.723514   -3.246022
      2          6           0       -3.567028   -1.399331   -3.535653
      3          6           0       -2.268133   -1.269559   -2.789348
      4          6           0       -1.819549   -0.345787   -1.855958
      5          7           0       -1.206465   -2.175229   -2.940365
      6          6           0       -0.176449   -1.782204   -2.116393
      7          7           0       -0.517958   -0.675409   -1.442889
      8          6           0       -5.301990   -0.622137   -0.036118
      9          6           0       -5.799571    0.481420    0.922644
     10          6           0       -5.073098    1.835147    0.719297
     11          6           0       -3.579281    1.702946    0.985218
     12          8           0       -3.143342    1.176895    2.059094
     13          8           0       -2.756159    2.124349    0.012641
     14          6           0       -2.413830   -3.701303    3.413780
     15          6           0       -1.086224   -3.317834    4.102961
     16          6           0       -0.245153   -2.367375    3.290935
     17          6           0       -0.338449   -1.902704    1.987795
     18          7           0        0.884168   -1.718390    3.820436
     19          6           0        1.422778   -0.897579    2.859419
     20          7           0        0.701849   -0.993209    1.734876
     21          6           0        4.412908   -4.366516   -1.206891
     22          6           0        4.996848   -3.013178   -1.668355
     23          6           0        4.039339   -1.871946   -1.451995
     24          6           0        2.998591   -1.693173   -0.553070
     25          7           0        4.061722   -0.691409   -2.213120
     26          6           0        3.060117    0.140633   -1.778183
     27          7           0        2.401714   -0.447400   -0.772412
     28          1           0       -5.267410   -2.750392   -3.797696
     29          1           0       -4.544232   -2.819540   -2.177733
     30          1           0       -3.736480   -3.602188   -3.553185
     31          1           0       -4.201646   -0.552358   -3.253587
     32          1           0       -3.391887   -1.309347   -4.618291
     33          1           0       -2.341059    0.507315   -1.449504
     34          1           0       -1.204120   -2.983263   -3.548881
     35          1           0        0.763240   -2.304331   -2.043421
     36          1           0       -4.236454   -0.829956    0.123079
     37          1           0       -5.441548   -0.323513   -1.084850
     38          1           0       -5.857747   -1.555511    0.124959
     39          1           0       -6.878321    0.635849    0.779921
     40          1           0       -5.649493    0.160096    1.960831
     41          1           0       -5.223308    2.215987   -0.296880
     42          1           0       -5.483154    2.571463    1.424454
     43          1           0       -3.028895   -2.813583    3.225401
     44          1           0       -2.985833   -4.384611    4.051194
     45          1           0       -2.234048   -4.207711    2.456948
     46          1           0       -1.310431   -2.856353    5.076315
     47          1           0       -0.510970   -4.231606    4.317101
     48          1           0       -1.080707   -2.130243    1.241411
     49          1           0        1.227055   -1.819378    4.767455
     50          1           0        2.268738   -0.243475    2.993997
     51          1           0        4.177688   -4.354730   -0.135654
     52          1           0        3.496686   -4.611100   -1.757704
     53          1           0        5.137385   -5.170927   -1.376211
     54          1           0        5.259728   -3.074982   -2.734441
     55          1           0        5.935921   -2.821601   -1.128688
     56          1           0        2.641549   -2.357117    0.215317
     57          1           0        4.700543   -0.495113   -2.973590
     58          1           0        2.816934    1.107846   -2.186243
     59          8           0       -0.651622    1.352624    0.887739
     60          1           0       -1.054105    1.008778    1.718865
     61          1           0       -1.583932    1.795666    0.357022
     62          6           0        3.242819    2.606083    1.299933
     63          8           0        2.577060    1.569031    1.583663
     64          7           0        2.641380    3.741693    0.819684
     65          6           0        1.189782    3.855851    0.672031
     66          6           0        0.672347    3.328408   -0.673828
     67          8           0        1.117080    2.234423   -1.159357
     68          7           0       -0.304707    4.050753   -1.265264
     69          1           0        0.705639    3.222255    1.425289
     70          1           0        0.890372    4.896949    0.836261
     71          1           0        3.220005    4.532110    0.563027
     72          1           0       -0.638183    4.884315   -0.792415
     73          6           0       -1.080551    3.586670   -2.429377
     74          1           0       -1.163093    4.390802   -3.168418
     75          1           0       -0.562559    2.734633   -2.873674
     76          1           0       -2.076082    3.270957   -2.097509
     77          6           0        4.748375    2.667098    1.493785
     78          1           0        4.975792    2.615685    2.565172
     79          1           0        5.207632    1.794140    1.018854
     80          1           0        5.200273    3.577343    1.085877
     81         29           0        0.793079    0.337989    0.104253
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0975542      0.0725699      0.0665189
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5199.1704389500 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34143 LenP2D=  124312.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.43D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999982    0.004964   -0.001636    0.002893 Ang=   0.68 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47743422     A.U. after   18 cycles
            NFock= 18  Conv=0.37D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7518,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34143 LenP2D=  124312.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000045276    0.000058139   -0.000114945
      3        6           0.000103768   -0.000171374    0.000201076
      4        6          -0.000137843   -0.000030515   -0.000719817
      5        7           0.000118450   -0.000281181    0.000036606
      6        6          -0.000337872   -0.000066094    0.000308071
      7        7           0.001805798    0.000139838   -0.000997549
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000119662   -0.000103037   -0.000077371
     10        6          -0.000053451    0.000370442    0.000147180
     11        6           0.000107098    0.000930616   -0.000640058
     12        8          -0.000570636   -0.000439752    0.000291407
     13        8           0.000376158   -0.000612814   -0.000069100
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000029697    0.000041446   -0.000014311
     16        6           0.000041608   -0.000066080    0.000128030
     17        6           0.000200677    0.000014332    0.000041252
     18        7           0.000052929    0.000245768    0.000060747
     19        6           0.000082521    0.000056901   -0.000122457
     20        7          -0.000037083   -0.001207515    0.001222866
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000059695    0.000013788    0.000018292
     23        6           0.000043116    0.000031623   -0.000001499
     24        6          -0.000814087    0.000428473   -0.000121028
     25        7           0.000306248    0.000468374    0.000247812
     26        6          -0.000944978    0.000029735   -0.000233525
     27        7           0.001149871   -0.002319912   -0.000283605
     28        1          -0.000032626   -0.000049539    0.000006731
     29        1           0.000007158   -0.000013246   -0.000034162
     30        1           0.000007278   -0.000035907   -0.000048151
     31        1          -0.000000780   -0.000064835    0.000047044
     32        1           0.000018606    0.000054943    0.000040238
     33        1          -0.000031588   -0.000063126    0.000141589
     34        1          -0.000013554    0.000037709    0.000010321
     35        1          -0.000085743    0.000098962   -0.000150942
     36        1           0.000017888    0.000060768    0.000014233
     37        1          -0.000025002   -0.000012970    0.000008633
     38        1           0.000041354    0.000027072    0.000034375
     39        1           0.000026174    0.000005465    0.000014380
     40        1           0.000008155   -0.000031388    0.000036668
     41        1           0.000023974   -0.000021191   -0.000004932
     42        1           0.000021971   -0.000182738    0.000038433
     43        1          -0.000004068    0.000025286    0.000016142
     44        1           0.000012716   -0.000007081   -0.000024967
     45        1           0.000000949   -0.000012685    0.000004897
     46        1          -0.000027801   -0.000023228   -0.000008516
     47        1           0.000035851   -0.000000984    0.000013628
     48        1          -0.000072759   -0.000166217   -0.000036898
     49        1          -0.000017758   -0.000025191   -0.000020941
     50        1          -0.000126450   -0.000056624    0.000090990
     51        1          -0.000009276   -0.000024854   -0.000004424
     52        1           0.000019005    0.000014739   -0.000039091
     53        1           0.000015172   -0.000018328    0.000023205
     54        1          -0.000050449    0.000022115    0.000040497
     55        1           0.000040853   -0.000067354    0.000004515
     56        1           0.000043859   -0.000069036   -0.000127005
     57        1           0.000010320   -0.000029874   -0.000058798
     58        1           0.000228206    0.000157249   -0.000093599
     59        8           0.003805725    0.000310240   -0.000312194
     60        1           0.000450452   -0.000163911   -0.000310524
     61        1          -0.002335165    0.000071561    0.001484019
     62        6          -0.000326698    0.000024525    0.000361254
     63        8           0.000687607    0.000062421   -0.000620377
     64        7          -0.000229110    0.000333766   -0.000038372
     65        6           0.000121891    0.000052101    0.000110004
     66        6           0.000255303   -0.000699916    0.000568936
     67        8           0.000228343    0.001621076   -0.001225525
     68        7           0.000052427    0.000194019   -0.000275461
     69        1           0.000015401   -0.000003859   -0.000085959
     70        1           0.000080926   -0.000038896    0.000050933
     71        1          -0.000028477   -0.000044508   -0.000114107
     72        1          -0.000063280   -0.000041394   -0.000038894
     73        6          -0.000282590    0.000021636    0.000090869
     74        1           0.000068322    0.000011848   -0.000007998
     75        1          -0.000026985    0.000042951   -0.000008667
     76        1           0.000003023    0.000105223    0.000031346
     77        6           0.000118491    0.000024691    0.000013653
     78        1          -0.000036905   -0.000009393   -0.000002791
     79        1          -0.000001273   -0.000010421    0.000025531
     80        1           0.000045702   -0.000011096   -0.000023961
     81       29          -0.004100854    0.001129199    0.001096819
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004100854 RMS     0.000532277

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002100088 RMS     0.000243638
 Search for a local minimum.
 Step number  10 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10
 DE= -1.79D-04 DEPred=-1.18D-04 R= 1.51D+00
 TightC=F SS=  1.41D+00  RLast= 1.62D-01 DXNew= 1.4270D+00 4.8637D-01
 Trust test= 1.51D+00 RLast= 1.62D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00134   0.00230   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00310   0.00382   0.00464   0.00527   0.00536
     Eigenvalues ---    0.00562   0.00709   0.00720   0.00753   0.00858
     Eigenvalues ---    0.01017   0.01160   0.01246   0.01317   0.01346
     Eigenvalues ---    0.01368   0.01400   0.01403   0.01412   0.01471
     Eigenvalues ---    0.01506   0.01582   0.01735   0.01819   0.01829
     Eigenvalues ---    0.01852   0.01893   0.01953   0.01979   0.02018
     Eigenvalues ---    0.02089   0.02118   0.02173   0.02270   0.02275
     Eigenvalues ---    0.02288   0.02323   0.02467   0.02655   0.02777
     Eigenvalues ---    0.03057   0.03163   0.03486   0.03547   0.03593
     Eigenvalues ---    0.03933   0.03991   0.04065   0.04297   0.04548
     Eigenvalues ---    0.04838   0.05180   0.05298   0.05352   0.05377
     Eigenvalues ---    0.05384   0.05401   0.05408   0.05432   0.05481
     Eigenvalues ---    0.05509   0.05510   0.05539   0.05544   0.05844
     Eigenvalues ---    0.06658   0.06707   0.06893   0.06943   0.07345
     Eigenvalues ---    0.07428   0.07464   0.07617   0.07725   0.08309
     Eigenvalues ---    0.08867   0.09074   0.09327   0.09378   0.09478
     Eigenvalues ---    0.09546   0.09575   0.09794   0.10072   0.10431
     Eigenvalues ---    0.11564   0.11721   0.12315   0.12630   0.12821
     Eigenvalues ---    0.12942   0.12977   0.13045   0.13974   0.14389
     Eigenvalues ---    0.15749   0.15833   0.15975   0.15986   0.15990
     Eigenvalues ---    0.15992   0.15995   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16004   0.16007   0.16031   0.16062   0.16455
     Eigenvalues ---    0.16866   0.17670   0.18452   0.20083   0.21230
     Eigenvalues ---    0.21573   0.21655   0.21886   0.22147   0.22348
     Eigenvalues ---    0.22554   0.22717   0.22899   0.23049   0.23427
     Eigenvalues ---    0.23460   0.24339   0.24564   0.24738   0.24983
     Eigenvalues ---    0.25148   0.25291   0.25497   0.26041   0.27237
     Eigenvalues ---    0.27679   0.28017   0.28101   0.28108   0.28194
     Eigenvalues ---    0.29431   0.30457   0.30740   0.31431   0.31659
     Eigenvalues ---    0.31722   0.33594   0.33626   0.33640   0.33684
     Eigenvalues ---    0.33693   0.33751   0.33761   0.33767   0.33806
     Eigenvalues ---    0.33858   0.33960   0.33973   0.33981   0.34025
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34101
     Eigenvalues ---    0.34114   0.34126   0.34165   0.34173   0.34175
     Eigenvalues ---    0.34225   0.34227   0.34259   0.34263   0.34283
     Eigenvalues ---    0.34601   0.35030   0.35258   0.35950   0.36302
     Eigenvalues ---    0.36309   0.36319   0.36349   0.36366   0.39013
     Eigenvalues ---    0.39483   0.39751   0.42375   0.42561   0.42732
     Eigenvalues ---    0.45088   0.45162   0.45241   0.45491   0.45594
     Eigenvalues ---    0.45606   0.45700   0.45741   0.48714   0.48742
     Eigenvalues ---    0.48968   0.49077   0.49236   0.54823   0.54965
     Eigenvalues ---    0.55125   0.55689   0.55927   0.71356   0.71439
     Eigenvalues ---    0.746621000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-7.79427599D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.74342   -0.10743   -0.33709   -0.77108    0.47218
 Iteration  1 RMS(Cart)=  0.05624493 RMS(Int)=  0.00121200
 Iteration  2 RMS(Cart)=  0.00264136 RMS(Int)=  0.00014344
 Iteration  3 RMS(Cart)=  0.00000286 RMS(Int)=  0.00014343
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00014343
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69437   0.00000   0.00000   0.00000   0.00000  -7.69437
    Y1        4.79987  -0.00018   0.00000   0.00000   0.00000   4.79987
    Z1        6.72641  -0.00009   0.00000   0.00000   0.00000   6.72641
    X8       -9.88380  -0.00004   0.00000   0.00000   0.00000  -9.88380
    Y8        1.69836   0.00014   0.00000   0.00000   0.00000   1.69836
    Z8        0.27729   0.00010   0.00000   0.00000   0.00000   0.27729
   X14       -4.28474   0.00004   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833   0.00000   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63735   0.00011   0.00000   0.00000   0.00000  -5.63735
   X21        8.85523  -0.00008   0.00000   0.00000   0.00000   8.85523
   Y21        7.56515   0.00008   0.00000   0.00000   0.00000   7.56515
   Z21        2.81229  -0.00010   0.00000   0.00000   0.00000   2.81229
    R1        2.93055   0.00008  -0.00006   0.00086   0.00087   2.93143
    R2        2.07171   0.00003   0.00004   0.00009   0.00005   2.07177
    R3        2.07058   0.00003   0.00003   0.00015   0.00001   2.07059
    R4        2.07645  -0.00004   0.00000  -0.00017   0.00001   2.07647
    R5        2.84147  -0.00003  -0.00024   0.00031   0.00014   2.84161
    R6        2.06980   0.00003   0.00004   0.00004   0.00008   2.06988
    R7        2.07945   0.00003  -0.00007   0.00004  -0.00004   2.07942
    R8        2.62243   0.00012   0.00009   0.00054   0.00036   2.62280
    R9        2.65248  -0.00011  -0.00019  -0.00016  -0.00025   2.65223
   R10        2.65465   0.00007  -0.00054   0.00018  -0.00043   2.65423
   R11        2.03964   0.00000  -0.00015   0.00005  -0.00009   2.03955
   R12        2.60092  -0.00021   0.00096  -0.00008   0.00110   2.60202
   R13        1.91154   0.00003  -0.00001   0.00004   0.00004   1.91157
   R14        2.53197  -0.00009   0.00011  -0.00004   0.00011   2.53209
   R15        2.03614  -0.00003   0.00003   0.00010   0.00013   2.03627
   R16        4.28407  -0.00175   0.03647   0.00013   0.03656   4.32063
   R17        2.91817  -0.00004   0.00008  -0.00027   0.00005   2.91822
   R18        2.07345   0.00003  -0.00007   0.00001  -0.00010   2.07335
   R19        2.07740   0.00002  -0.00015   0.00006  -0.00016   2.07724
   R20        2.07526   0.00000  -0.00015  -0.00001  -0.00017   2.07509
   R21        2.92858  -0.00017   0.00112  -0.00080   0.00034   2.92893
   R22        2.07691  -0.00002  -0.00004  -0.00016  -0.00020   2.07671
   R23        2.07320  -0.00004  -0.00005  -0.00005  -0.00010   2.07310
   R24        2.87815   0.00004  -0.00173  -0.00096  -0.00271   2.87543
   R25        2.07028   0.00000  -0.00029  -0.00002  -0.00031   2.06997
   R26        2.07660   0.00007  -0.00022   0.00016  -0.00006   2.07653
   R27        2.40522  -0.00046  -0.00272  -0.00206  -0.00468   2.40053
   R28        2.53605   0.00037   0.00446   0.00257   0.00695   2.54299
   R29        4.01269   0.00049   0.00415   0.01533   0.01955   4.03224
   R30        2.39089  -0.00042  -0.06330  -0.02671  -0.09014   2.30075
   R31        2.91812  -0.00003   0.00049   0.00010   0.00062   2.91873
   R32        2.07168  -0.00002  -0.00005  -0.00008  -0.00012   2.07155
   R33        2.07043   0.00000   0.00002   0.00000   0.00010   2.07054
   R34        2.07379   0.00000   0.00001  -0.00001  -0.00012   2.07368
   R35        2.84726   0.00010  -0.00012   0.00029   0.00008   2.84734
   R36        2.07926   0.00002  -0.00012  -0.00001  -0.00013   2.07913
   R37        2.08020   0.00002  -0.00006   0.00004  -0.00002   2.08019
   R38        2.62039   0.00006  -0.00023  -0.00010  -0.00050   2.61989
   R39        2.65701  -0.00008  -0.00010  -0.00007  -0.00013   2.65688
   R40        2.65462  -0.00010  -0.00023  -0.00001  -0.00036   2.65426
   R41        2.03513   0.00000   0.00009   0.00001   0.00011   2.03524
   R42        2.59615  -0.00001  -0.00046  -0.00033  -0.00072   2.59543
   R43        1.91284   0.00001   0.00000   0.00000   0.00000   1.91284
   R44        2.53074  -0.00002   0.00007   0.00026   0.00035   2.53108
   R45        2.03671  -0.00008   0.00015   0.00001   0.00016   2.03687
   R46        3.98161  -0.00171  -0.02654  -0.02048  -0.04711   3.93450
   R47        2.91867  -0.00016   0.00058  -0.00026   0.00033   2.91900
   R48        2.07269   0.00000  -0.00003   0.00001  -0.00009   2.07260
   R49        2.07240  -0.00003   0.00003  -0.00017  -0.00003   2.07237
   R50        2.07062   0.00000   0.00005   0.00009   0.00009   2.07071
   R51        2.84468  -0.00004   0.00011  -0.00008   0.00008   2.84476
   R52        2.07824   0.00002  -0.00016   0.00004  -0.00013   2.07811
   R53        2.07853   0.00004  -0.00001   0.00003   0.00002   2.07855
   R54        2.62065   0.00025   0.00002   0.00013   0.00014   2.62078
   R55        2.65470  -0.00014  -0.00021  -0.00021  -0.00042   2.65428
   R56        2.64313   0.00009  -0.00068   0.00043  -0.00021   2.64292
   R57        2.03417   0.00002  -0.00001  -0.00005  -0.00006   2.03412
   R58        2.59428   0.00037  -0.00019   0.00025   0.00009   2.59437
   R59        1.91314  -0.00003   0.00004  -0.00004  -0.00001   1.91314
   R60        2.52888  -0.00061   0.00075  -0.00006   0.00071   2.52959
   R61        2.03631  -0.00023  -0.00005  -0.00033  -0.00038   2.03593
   R62        3.76672  -0.00062  -0.00286   0.00791   0.00508   3.77179
   R63        1.86212   0.00017  -0.00045  -0.00006  -0.00055   1.86157
   R64        2.19334   0.00210   0.04186   0.02519   0.06694   2.26029
   R65        3.64991  -0.00170  -0.00240  -0.00349  -0.00599   3.64392
   R66        2.38975  -0.00016  -0.00082  -0.00074  -0.00142   2.38833
   R67        2.59242  -0.00012   0.00180   0.00064   0.00277   2.59519
   R68        2.87089   0.00012   0.00008   0.00028   0.00035   2.87124
   R69        4.95912   0.00046   0.15017   0.07337   0.22344   5.18256
   R70        2.76570  -0.00027  -0.00037  -0.00055  -0.00071   2.76499
   R71        1.91361   0.00001  -0.00004   0.00000  -0.00005   1.91357
   R72        2.90137  -0.00006  -0.00063  -0.00012  -0.00064   2.90073
   R73        2.07288   0.00004  -0.00043   0.00004  -0.00039   2.07249
   R74        2.07053   0.00000   0.00020   0.00012   0.00031   2.07084
   R75        2.41288  -0.00001   0.00129   0.00036   0.00144   2.41432
   R76        2.55373  -0.00008  -0.00005  -0.00040  -0.00045   2.55328
   R77        4.34972  -0.00166  -0.01159  -0.02307  -0.03491   4.31481
   R78        1.91751   0.00008   0.00003   0.00013   0.00016   1.91767
   R79        2.78532   0.00025  -0.00077   0.00039  -0.00038   2.78494
   R80        2.06977  -0.00002   0.00028   0.00012   0.00040   2.07016
   R81        2.06290   0.00001  -0.00016   0.00000  -0.00016   2.06274
   R82        2.07086   0.00003  -0.00011  -0.00014  -0.00025   2.07061
   R83        2.07202  -0.00001  -0.00002   0.00002   0.00000   2.07201
   R84        2.06882   0.00001   0.00000   0.00003   0.00003   2.06885
   R85        2.06936   0.00002   0.00005   0.00002   0.00007   2.06943
    A1        1.92474  -0.00005   0.00000  -0.00015  -0.00013   1.92461
    A2        1.93495  -0.00003  -0.00001  -0.00043  -0.00037   1.93459
    A3        1.95243  -0.00001  -0.00020  -0.00006  -0.00039   1.95204
    A4        1.88811   0.00003  -0.00005   0.00005   0.00016   1.88827
    A5        1.87420   0.00005   0.00048   0.00072   0.00113   1.87533
    A6        1.88706   0.00001  -0.00022  -0.00009  -0.00033   1.88673
    A7        1.98302   0.00000  -0.00067   0.00024  -0.00028   1.98274
    A8        1.90786   0.00002  -0.00036  -0.00011  -0.00067   1.90719
    A9        1.90805  -0.00003   0.00057  -0.00033   0.00035   1.90840
   A10        1.88174   0.00001   0.00026   0.00051   0.00074   1.88248
   A11        1.92173  -0.00001   0.00012  -0.00012  -0.00004   1.92169
   A12        1.85704   0.00000   0.00011  -0.00021  -0.00009   1.85695
   A13        2.30570   0.00019  -0.00032   0.00095   0.00024   2.30594
   A14        2.14634  -0.00022   0.00045  -0.00075   0.00016   2.14650
   A15        1.83111   0.00003  -0.00016  -0.00023  -0.00047   1.83064
   A16        1.91887  -0.00015   0.00076   0.00002   0.00100   1.91986
   A17        2.24368  -0.00003   0.00042   0.00024   0.00052   2.24420
   A18        2.12048   0.00018  -0.00109  -0.00017  -0.00140   2.11908
   A19        1.89377   0.00004  -0.00037   0.00024  -0.00014   1.89363
   A20        2.19186  -0.00003   0.00002  -0.00015  -0.00013   2.19172
   A21        2.19754  -0.00001   0.00038  -0.00009   0.00029   2.19783
   A22        1.92417   0.00005   0.00032   0.00007   0.00032   1.92449
   A23        2.15896   0.00001  -0.00026   0.00002  -0.00021   2.15875
   A24        2.20004  -0.00006  -0.00005  -0.00009  -0.00012   2.19993
   A25        1.85686   0.00003  -0.00054  -0.00009  -0.00070   1.85616
   A26        2.25442  -0.00062   0.00698  -0.00020   0.00562   2.26004
   A27        2.17111   0.00059  -0.00692  -0.00005  -0.00640   2.16472
   A28        1.93712   0.00006   0.00063   0.00053   0.00110   1.93822
   A29        1.93614  -0.00005   0.00023  -0.00022  -0.00002   1.93612
   A30        1.93184   0.00007  -0.00094   0.00028  -0.00073   1.93111
   A31        1.88930   0.00000   0.00028   0.00012   0.00047   1.88978
   A32        1.88514  -0.00007  -0.00018  -0.00050  -0.00064   1.88450
   A33        1.88237  -0.00002  -0.00002  -0.00024  -0.00021   1.88217
   A34        1.97331  -0.00020   0.00138  -0.00174  -0.00043   1.97287
   A35        1.91352   0.00006   0.00001   0.00064   0.00066   1.91418
   A36        1.91150   0.00005   0.00000   0.00017   0.00022   1.91171
   A37        1.89688   0.00007  -0.00101   0.00015  -0.00084   1.89604
   A38        1.89219   0.00005  -0.00038   0.00050   0.00014   1.89233
   A39        1.87372  -0.00002  -0.00008   0.00038   0.00028   1.87400
   A40        1.94018   0.00007  -0.00048  -0.00070  -0.00127   1.93891
   A41        1.94024   0.00002  -0.00018  -0.00017  -0.00040   1.93984
   A42        1.90306   0.00006  -0.00101   0.00148   0.00056   1.90362
   A43        1.90350  -0.00007   0.00088  -0.00088   0.00004   1.90354
   A44        1.88821  -0.00004   0.00014   0.00076   0.00091   1.88912
   A45        1.88717  -0.00005   0.00070  -0.00044   0.00024   1.88741
   A46        2.11662   0.00015   0.00409   0.00285   0.00704   2.12366
   A47        2.03508  -0.00036  -0.00236  -0.00243  -0.00491   2.03017
   A48        2.13076   0.00022  -0.00182  -0.00020  -0.00201   2.12875
   A49        1.80753   0.00027  -0.00704  -0.00376  -0.01077   1.79676
   A50        1.86443  -0.00016   0.00779   0.00477   0.01238   1.87681
   A51        1.93687   0.00004  -0.00024   0.00023  -0.00002   1.93686
   A52        1.92205  -0.00004  -0.00014  -0.00024  -0.00043   1.92162
   A53        1.94215   0.00000  -0.00004  -0.00010  -0.00008   1.94208
   A54        1.88818   0.00000   0.00067   0.00030   0.00090   1.88908
   A55        1.89205  -0.00002   0.00019  -0.00011   0.00015   1.89220
   A56        1.88072   0.00002  -0.00044  -0.00008  -0.00050   1.88022
   A57        1.97800   0.00024  -0.00091   0.00081  -0.00033   1.97767
   A58        1.90051  -0.00010   0.00043  -0.00004   0.00052   1.90104
   A59        1.90706  -0.00003  -0.00021  -0.00028  -0.00047   1.90659
   A60        1.90280  -0.00007   0.00035  -0.00016   0.00025   1.90304
   A61        1.91428  -0.00010   0.00044  -0.00029   0.00021   1.91449
   A62        1.85725   0.00004  -0.00005  -0.00009  -0.00016   1.85709
   A63        2.31899   0.00028  -0.00181   0.00039  -0.00167   2.31732
   A64        2.13716  -0.00027   0.00175  -0.00045   0.00154   2.13871
   A65        1.82686   0.00000   0.00011   0.00007   0.00019   1.82705
   A66        1.91382   0.00000  -0.00086  -0.00034  -0.00113   1.91268
   A67        2.24835   0.00007   0.00014   0.00028   0.00040   2.24875
   A68        2.12048  -0.00007   0.00074   0.00005   0.00076   2.12124
   A69        1.90417  -0.00002   0.00075   0.00035   0.00107   1.90524
   A70        2.18751   0.00001  -0.00014  -0.00009  -0.00022   2.18729
   A71        2.19107   0.00000  -0.00054  -0.00030  -0.00082   2.19025
   A72        1.91100   0.00003  -0.00128  -0.00051  -0.00184   1.90915
   A73        2.19319   0.00011   0.00190   0.00132   0.00324   2.19643
   A74        2.17818  -0.00014  -0.00046  -0.00078  -0.00123   2.17696
   A75        1.86890  -0.00001   0.00127   0.00042   0.00171   1.87061
   A76        2.19009  -0.00002  -0.00185   0.00015  -0.00197   2.18811
   A77        2.19129   0.00004  -0.00067   0.00060   0.00018   2.19147
   A78        1.94279  -0.00003  -0.00007  -0.00017  -0.00020   1.94259
   A79        1.94038   0.00005   0.00006   0.00020   0.00020   1.94058
   A80        1.92530  -0.00004  -0.00011  -0.00003  -0.00011   1.92519
   A81        1.88996  -0.00001   0.00003  -0.00023  -0.00023   1.88973
   A82        1.87613   0.00004  -0.00026   0.00011  -0.00008   1.87605
   A83        1.88709   0.00000   0.00035   0.00012   0.00043   1.88752
   A84        1.96153   0.00022  -0.00024   0.00056   0.00045   1.96197
   A85        1.90791  -0.00007   0.00052  -0.00006   0.00050   1.90841
   A86        1.90585  -0.00002  -0.00048  -0.00006  -0.00066   1.90519
   A87        1.91132  -0.00008   0.00072  -0.00034   0.00035   1.91166
   A88        1.91824  -0.00009  -0.00042  -0.00002  -0.00047   1.91777
   A89        1.85598   0.00004  -0.00010  -0.00011  -0.00020   1.85578
   A90        2.30266   0.00046  -0.00132   0.00092  -0.00039   2.30227
   A91        2.15207  -0.00044   0.00173  -0.00098   0.00076   2.15283
   A92        1.82846  -0.00003  -0.00040   0.00006  -0.00037   1.82809
   A93        1.91073  -0.00022   0.00099  -0.00017   0.00087   1.91160
   A94        2.25508   0.00016  -0.00069   0.00006  -0.00066   2.25442
   A95        2.11737   0.00006  -0.00030   0.00013  -0.00020   2.11717
   A96        1.90291   0.00005  -0.00011   0.00022   0.00012   1.90303
   A97        2.18949   0.00000  -0.00054   0.00006  -0.00049   2.18900
   A98        2.19055  -0.00004   0.00057  -0.00020   0.00037   2.19092
   A99        1.90789  -0.00013   0.00052  -0.00020   0.00033   1.90822
   A100       2.20023  -0.00005   0.00037  -0.00064  -0.00029   2.19994
   A101       2.17486   0.00018  -0.00093   0.00090  -0.00004   2.17482
   A102       1.87473   0.00033  -0.00102   0.00016  -0.00092   1.87381
   A103       2.24768  -0.00092   0.00424  -0.00275   0.00133   2.24901
   A104       2.15853   0.00058  -0.00182   0.00212   0.00027   2.15880
   A105       1.76275  -0.00005  -0.00916  -0.00459  -0.01355   1.74920
   A106       2.05370   0.00032  -0.00827  -0.00143  -0.00955   2.04415
   A107       2.23428  -0.00042   0.01896   0.00375   0.02239   2.25667
   A108       2.10527  -0.00003   0.00614   0.00169   0.00758   2.11285
   A109       2.12537   0.00012  -0.00045  -0.00016  -0.00022   2.12514
   A110       2.12473  -0.00011   0.00143   0.00052   0.00176   2.12648
   A111       2.03297  -0.00001  -0.00098  -0.00037  -0.00153   2.03144
   A112       2.23458  -0.00046  -0.02237  -0.01328  -0.03572   2.19886
   A113       2.13497   0.00015  -0.00121   0.00104   0.00024   2.13522
   A114       2.07642  -0.00005   0.00060  -0.00040  -0.00004   2.07638
   A115       2.07177  -0.00009   0.00068  -0.00062  -0.00019   2.07159
   A116       1.97785  -0.00002  -0.00038   0.00051   0.00020   1.97805
   A117       1.90015  -0.00009   0.00052  -0.00014   0.00033   1.90048
   A118       1.90713   0.00002   0.00134  -0.00032   0.00102   1.90815
   A119       1.82841   0.00006  -0.00012   0.00047   0.00037   1.82878
   A120       1.94520   0.00002  -0.00032  -0.00027  -0.00065   1.94456
   A121       1.90213   0.00002  -0.00115  -0.00024  -0.00138   1.90074
   A122       2.10631  -0.00023   0.00115  -0.00062   0.00004   2.10635
   A123       2.03050   0.00019   0.00054   0.00064   0.00140   2.03190
   A124       2.14526   0.00004  -0.00138  -0.00031  -0.00145   2.14381
   A125       2.03547   0.00035  -0.00753  -0.00108  -0.00932   2.02615
   A126       2.06323   0.00008  -0.00071  -0.00001  -0.00072   2.06251
   A127       2.16269  -0.00010   0.00096   0.00035   0.00131   2.16400
   A128       2.04172   0.00001   0.00011  -0.00013  -0.00002   2.04170
   A129       1.91923  -0.00004   0.00170   0.00045   0.00215   1.92138
   A130       1.89381  -0.00001  -0.00037  -0.00045  -0.00082   1.89299
   A131       1.90680   0.00008  -0.00010   0.00000  -0.00010   1.90670
   A132       1.91152   0.00000   0.00025  -0.00025   0.00000   1.91152
   A133       1.92559   0.00005  -0.00093   0.00087  -0.00006   1.92553
   A134       1.90653  -0.00008  -0.00055  -0.00065  -0.00120   1.90533
   A135       1.90535  -0.00006   0.00009  -0.00038  -0.00029   1.90506
   A136       1.90535  -0.00001   0.00021   0.00002   0.00023   1.90558
   A137       1.97666   0.00007   0.00000   0.00027   0.00026   1.97693
   A138       1.87496   0.00003  -0.00054   0.00013  -0.00041   1.87455
   A139       1.89374  -0.00001   0.00010   0.00005   0.00014   1.89389
   A140       1.90509  -0.00002   0.00011  -0.00008   0.00002   1.90511
   A141       1.79332  -0.00007   0.02440   0.00868   0.03291   1.82624
   A142       1.56122   0.00004   0.00325   0.00278   0.00674   1.56797
   A143       1.64998   0.00045  -0.00544   0.00355  -0.00253   1.64745
   A144       1.64592   0.00008  -0.00269   0.00181  -0.00064   1.64528
   A145       1.69751   0.00018  -0.00604  -0.00111  -0.00758   1.68993
   A146       1.55637   0.00025  -0.00094   0.00501   0.00434   1.56072
   A147       1.46009  -0.00005  -0.01080  -0.00599  -0.01659   1.44350
   A148       1.45469  -0.00053  -0.00563  -0.00888  -0.01453   1.44016
   A149       1.54038  -0.00045   0.00221  -0.00585  -0.00380   1.53658
   A150       1.60418   0.00001   0.00654   0.00162   0.00820   1.61238
   A151       1.46577  -0.00013   0.00321  -0.00100   0.00237   1.46813
   A152       1.39722   0.00007  -0.01086  -0.00439  -0.01564   1.38159
   A153       3.16994   0.00032  -0.00492   0.00365  -0.00154   3.16840
   A154       3.25342  -0.00012   0.01360   0.00268   0.01632   3.26974
   A155       3.43924   0.00001   0.02171   0.01049   0.03228   3.47152
   A156       3.21120   0.00049  -0.00219   0.00633   0.00421   3.21541
   A157       3.39804   0.00019  -0.00329  -0.00245  -0.00567   3.39237
   A158       3.02848  -0.00050  -0.00119  -0.00598  -0.00669   3.02179
   A159       3.04506   0.00026   0.00260   0.00602   0.00865   3.05371
   A160       3.27247   0.00054  -0.00516   0.00631   0.00113   3.27360
    D1        3.11823   0.00001   0.00513   0.00288   0.00807   3.12631
    D2        1.01565  -0.00002   0.00549   0.00214   0.00779   1.02344
    D3       -1.01067  -0.00002   0.00524   0.00264   0.00808  -1.00259
    D4        1.02751   0.00002   0.00519   0.00319   0.00820   1.03571
    D5       -1.07508  -0.00001   0.00555   0.00245   0.00792  -1.06716
    D6       -3.10139   0.00000   0.00531   0.00295   0.00821  -3.09319
    D7       -1.08035   0.00004   0.00561   0.00365   0.00915  -1.07120
    D8        3.10025   0.00000   0.00597   0.00291   0.00887   3.10912
    D9        1.07393   0.00001   0.00572   0.00342   0.00916   1.08309
   D10       -2.07969   0.00003   0.02142   0.01741   0.03911  -2.04057
   D11        1.05145   0.00000   0.01830   0.01332   0.03186   1.08330
   D12        0.03757   0.00007   0.02073   0.01779   0.03861   0.07617
   D13       -3.11449   0.00004   0.01760   0.01370   0.03135  -3.08314
   D14        2.05670   0.00006   0.02107   0.01776   0.03889   2.09560
   D15       -1.09535   0.00004   0.01794   0.01367   0.03164  -1.06371
   D16        3.13123   0.00005  -0.00083  -0.00215  -0.00307   3.12816
   D17        0.00897  -0.00011  -0.00529  -0.00751  -0.01273  -0.00375
   D18       -0.00128   0.00007   0.00188   0.00140   0.00322   0.00194
   D19       -3.12354  -0.00009  -0.00257  -0.00396  -0.00643  -3.12996
   D20       -3.13367   0.00002   0.00211   0.00350   0.00563  -3.12803
   D21        0.00171  -0.00003   0.00586   0.00205   0.00796   0.00967
   D22       -0.00011   0.00000  -0.00029   0.00037   0.00007  -0.00004
   D23        3.13527  -0.00005   0.00346  -0.00108   0.00239   3.13766
   D24        0.00222  -0.00012  -0.00279  -0.00268  -0.00537  -0.00315
   D25       -3.09750  -0.00018   0.01709   0.00652   0.02403  -3.07346
   D26        3.12608   0.00003   0.00131   0.00224   0.00349   3.12957
   D27        0.02636  -0.00003   0.02120   0.01144   0.03289   0.05926
   D28        0.00153  -0.00008  -0.00147  -0.00210  -0.00350  -0.00197
   D29       -3.13612  -0.00007   0.00277  -0.00348  -0.00067  -3.13680
   D30       -3.13382  -0.00003  -0.00524  -0.00064  -0.00583  -3.13966
   D31        0.01171  -0.00002  -0.00100  -0.00202  -0.00301   0.00870
   D32       -0.00227   0.00012   0.00259   0.00290   0.00537   0.00310
   D33        3.09997   0.00014  -0.01598  -0.00575  -0.02165   3.07833
   D34        3.13527   0.00011  -0.00178   0.00432   0.00247   3.13773
   D35       -0.04567   0.00013  -0.02034  -0.00433  -0.02455  -0.07023
   D36        1.83341   0.00014  -0.05222  -0.01188  -0.06415   1.76926
   D37       -2.75122   0.00033  -0.05733  -0.01222  -0.06950  -2.82073
   D38        0.25949  -0.00021  -0.05217  -0.01853  -0.07063   0.18886
   D39       -1.21165  -0.00012  -0.05482  -0.01789  -0.07280  -1.28445
   D40       -1.25949   0.00009  -0.02917  -0.00118  -0.03029  -1.28978
   D41        0.43907   0.00028  -0.03427  -0.00152  -0.03565   0.40342
   D42       -2.83341  -0.00026  -0.02911  -0.00783  -0.03678  -2.87018
   D43        1.97864  -0.00017  -0.03176  -0.00720  -0.03894   1.93970
   D44        1.07183   0.00000   0.00283   0.00121   0.00407   1.07591
   D45       -3.09187  -0.00001   0.00248   0.00068   0.00318  -3.08869
   D46       -1.04021   0.00003   0.00239   0.00161   0.00403  -1.03617
   D47       -1.02933  -0.00001   0.00191   0.00085   0.00275  -1.02658
   D48        1.09016  -0.00002   0.00156   0.00032   0.00186   1.09201
   D49       -3.14137   0.00002   0.00147   0.00125   0.00272  -3.13866
   D50       -3.11828   0.00000   0.00240   0.00111   0.00350  -3.11478
   D51       -0.99880  -0.00001   0.00205   0.00058   0.00261  -0.99619
   D52        1.05286   0.00003   0.00196   0.00152   0.00346   1.05632
   D53       -1.07114   0.00003   0.00015   0.00497   0.00512  -1.06602
   D54        1.05293   0.00001   0.00082   0.00324   0.00402   1.05694
   D55        3.13186   0.00001   0.00092   0.00353   0.00442   3.13628
   D56        3.08320   0.00004  -0.00006   0.00521   0.00517   3.08836
   D57       -1.07592   0.00002   0.00061   0.00347   0.00406  -1.07185
   D58        1.00301   0.00001   0.00071   0.00376   0.00447   1.00748
   D59        1.05180   0.00001   0.00079   0.00441   0.00521   1.05701
   D60       -3.10731  -0.00002   0.00146   0.00268   0.00410  -3.10320
   D61       -1.02838  -0.00002   0.00156   0.00296   0.00451  -1.02387
   D62       -0.89494  -0.00002   0.00430  -0.00485  -0.00064  -0.89559
   D63        2.20672   0.00010   0.00174   0.00107   0.00264   2.20936
   D64       -3.04029  -0.00004   0.00424  -0.00357   0.00067  -3.03962
   D65        0.06138   0.00007   0.00168   0.00235   0.00395   0.06533
   D66        1.19410   0.00007   0.00285  -0.00298  -0.00015   1.19396
   D67       -1.98742   0.00018   0.00029   0.00294   0.00314  -1.98428
   D68        2.99676  -0.00005  -0.00677   0.00121  -0.00568   2.99108
   D69       -0.10270  -0.00016  -0.00407  -0.00500  -0.00910  -0.11180
   D70       -3.01664   0.00012   0.00544   0.00171   0.00732  -3.00932
   D71        0.08468   0.00023   0.00300   0.00775   0.01083   0.09551
   D72        0.05147   0.00005   0.00235  -0.00053   0.00180   0.05326
   D73       -0.05113  -0.00007  -0.00225  -0.00556  -0.00794  -0.05908
   D74        2.27697   0.00003  -0.00805  -0.00862  -0.01688   2.26009
   D75       -1.04274   0.00001   0.00109   0.00126   0.00225  -1.04050
   D76        1.07814   0.00001   0.00124   0.00157   0.00271   1.08086
   D77        3.10006  -0.00001   0.00131   0.00129   0.00255   3.10261
   D78       -3.13303   0.00001   0.00050   0.00090   0.00141  -3.13162
   D79       -1.01215   0.00001   0.00064   0.00120   0.00188  -1.01026
   D80        1.00977  -0.00001   0.00071   0.00092   0.00172   1.01149
   D81        1.06579   0.00001   0.00115   0.00121   0.00237   1.06816
   D82       -3.09651   0.00001   0.00130   0.00152   0.00284  -3.09367
   D83       -1.07459  -0.00001   0.00137   0.00124   0.00267  -1.07192
   D84       -0.16826  -0.00003  -0.03019  -0.01018  -0.04029  -0.20855
   D85        2.95036  -0.00006  -0.02694  -0.00930  -0.03613   2.91423
   D86       -2.28787  -0.00001  -0.03038  -0.01056  -0.04091  -2.32878
   D87        0.83075  -0.00004  -0.02714  -0.00967  -0.03675   0.79400
   D88        1.96812   0.00003  -0.03077  -0.01020  -0.04098   1.92714
   D89       -1.19645   0.00000  -0.02752  -0.00931  -0.03682  -1.23327
   D90        3.11765  -0.00005   0.00302   0.00194   0.00502   3.12267
   D91        0.01149   0.00002   0.00222   0.00208   0.00430   0.01578
   D92       -0.00391  -0.00003   0.00016   0.00117   0.00137  -0.00253
   D93       -3.11007   0.00005  -0.00063   0.00131   0.00065  -3.10941
   D94       -3.11729   0.00008  -0.00233  -0.00079  -0.00318  -3.12047
   D95       -0.00592  -0.00001  -0.00026  -0.00193  -0.00221  -0.00813
   D96        0.00690   0.00007   0.00010  -0.00011  -0.00005   0.00684
   D97        3.11827  -0.00002   0.00216  -0.00125   0.00092   3.11919
   D98       -0.00051  -0.00003  -0.00036  -0.00183  -0.00222  -0.00273
   D99       -2.88063  -0.00007   0.00458  -0.00649  -0.00203  -2.88266
   D100       3.10871  -0.00009   0.00036  -0.00195  -0.00157   3.10714
   D101       0.22859  -0.00013   0.00529  -0.00662  -0.00138   0.22721
   D102      -0.00756  -0.00009  -0.00032  -0.00104  -0.00134  -0.00890
   D103       3.09223  -0.00006   0.00341  -0.00019   0.00326   3.09549
   D104      -3.11886   0.00000  -0.00240   0.00010  -0.00232  -3.12118
   D105      -0.01907   0.00003   0.00133   0.00095   0.00227  -0.01680
   D106       0.00493   0.00007   0.00041   0.00173   0.00215   0.00708
   D107       2.88482   0.00010  -0.00475   0.00632   0.00155   2.88637
   D108      -3.09530   0.00004  -0.00336   0.00083  -0.00251  -3.09781
   D109      -0.21542   0.00007  -0.00852   0.00542  -0.00311  -0.21852
   D110      -0.42698  -0.00029   0.01608   0.00204   0.01850  -0.40848
   D111      -2.01671  -0.00036   0.01069  -0.00173   0.00912  -2.00760
   D112       1.22173   0.00023   0.01041   0.00684   0.01717   1.23890
   D113       2.82773   0.00021   0.01727   0.00802   0.02519   2.85292
   D114       3.02321  -0.00032   0.02169  -0.00342   0.01859   3.04180
   D115       1.43348  -0.00039   0.01630  -0.00719   0.00921   1.44269
   D116      -1.61126   0.00019   0.01602   0.00138   0.01726  -1.59400
   D117      -0.00527   0.00017   0.02287   0.00256   0.02529   0.02002
   D118      -1.05699  -0.00001  -0.00130  -0.00087  -0.00208  -1.05907
   D119       3.10020  -0.00001  -0.00243  -0.00077  -0.00317   3.09703
   D120       1.07636   0.00001  -0.00234  -0.00057  -0.00284   1.07352
   D121       1.05171  -0.00001  -0.00127  -0.00113  -0.00237   1.04935
   D122      -1.07429  -0.00001  -0.00240  -0.00103  -0.00346  -1.07774
   D123      -3.09812   0.00000  -0.00230  -0.00083  -0.00313  -3.10125
   D124      -3.13814  -0.00001  -0.00087  -0.00088  -0.00178  -3.13992
   D125       1.01904   0.00000  -0.00199  -0.00078  -0.00287   1.01618
   D126      -1.00479   0.00001  -0.00190  -0.00058  -0.00254  -1.00733
   D127       0.45140  -0.00001   0.02578   0.00290   0.02858   0.47998
   D128      -2.68946  -0.00002   0.02263   0.00408   0.02656  -2.66290
   D129       2.57545  -0.00002   0.02679   0.00296   0.02976   2.60522
   D130      -0.56540  -0.00002   0.02365   0.00414   0.02774  -0.53766
   D131      -1.67492  -0.00007   0.02686   0.00261   0.02945  -1.64547
   D132       1.46741  -0.00008   0.02371   0.00379   0.02743   1.49484
   D133      -3.13160  -0.00003   0.00006  -0.00594  -0.00600  -3.13761
   D134       0.00515   0.00001  -0.00175  -0.00075  -0.00250   0.00264
   D135       0.00936  -0.00003   0.00279  -0.00695  -0.00426   0.00510
   D136      -3.13708   0.00002   0.00097  -0.00176  -0.00076  -3.13784
   D137       3.13255   0.00002   0.00041   0.00390   0.00442   3.13697
   D138       0.01295  -0.00002   0.00419   0.00006   0.00430   0.01725
   D139      -0.00848   0.00002  -0.00201   0.00480   0.00287  -0.00561
   D140      -3.12808  -0.00002   0.00177   0.00097   0.00274  -3.12534
   D141      -0.00693   0.00002  -0.00259   0.00667   0.00416  -0.00276
   D142       3.06382  -0.00016   0.01629  -0.00064   0.01584   3.07966
   D143       3.13906  -0.00002  -0.00094   0.00197   0.00099   3.14005
   D144      -0.07338  -0.00020   0.01794  -0.00535   0.01267  -0.06071
   D145       0.00452  -0.00001   0.00047  -0.00083  -0.00038   0.00414
   D146      -3.11575  -0.00002   0.00295  -0.00357  -0.00065  -3.11640
   D147       3.12410   0.00003  -0.00332   0.00301  -0.00027   3.12383
   D148       0.00383   0.00002  -0.00084   0.00028  -0.00054   0.00329
   D149       0.00141  -0.00001   0.00127  -0.00352  -0.00228  -0.00087
   D150      -3.07383   0.00024  -0.01682   0.00357  -0.01326  -3.08710
   D151       3.12206   0.00000  -0.00115  -0.00085  -0.00202   3.12004
   D152       0.04682   0.00024  -0.01924   0.00624  -0.01300   0.03382
   D153      -1.52159   0.00020  -0.01669   0.00922  -0.00754  -1.52913
   D154       0.27232   0.00014   0.00826   0.01830   0.02630   0.29862
   D155       1.71579  -0.00001  -0.00277   0.01108   0.00844   1.72423
   D156       3.11535   0.00011  -0.01386   0.00742  -0.00671   3.10863
   D157       1.53876  -0.00003   0.00508   0.00072   0.00582   1.54458
   D158      -2.95051  -0.00009   0.03003   0.00980   0.03967  -2.91085
   D159      -1.50704  -0.00024   0.01900   0.00258   0.02180  -1.48524
   D160      -0.10749  -0.00011   0.00791  -0.00108   0.00665  -0.10084
   D161       0.02542  -0.00009   0.00104   0.00178   0.00299   0.02841
   D162      -2.49002   0.00028  -0.00889   0.00283  -0.00584  -2.49586
   D163       1.73772   0.00009   0.01131   0.01274   0.02380   1.76152
   D164      -0.05516   0.00014  -0.01308   0.00364  -0.00954  -0.06470
   D165      -1.51470   0.00018  -0.00214   0.00949   0.00703  -1.50766
   D166      -2.90727   0.00011   0.00940   0.01414   0.02357  -2.88370
   D167      -0.58529   0.00029   0.01421   0.01839   0.03256  -0.55273
   D168      -2.37817   0.00034  -0.01018   0.00928  -0.00077  -2.37895
   D169       2.44548   0.00038   0.00076   0.01513   0.01580   2.46128
   D170       1.05290   0.00031   0.01230   0.01979   0.03234   1.08524
   D171       0.87057  -0.00003  -0.01172  -0.00515  -0.01687   0.85371
   D172      -2.28816  -0.00005  -0.01151  -0.00549  -0.01702  -2.30518
   D173       0.05897  -0.00006  -0.00195  -0.00439  -0.00636   0.05261
   D174      -3.08932  -0.00007   0.00525  -0.00189   0.00332  -3.08600
   D175      -3.06634  -0.00005  -0.00217  -0.00407  -0.00624  -3.07258
   D176       0.06856  -0.00005   0.00503  -0.00157   0.00343   0.07199
   D177      -1.15943   0.00001  -0.00083   0.00126   0.00044  -1.15900
   D178       0.88545   0.00001  -0.00131   0.00121  -0.00009   0.88536
   D179       3.01185   0.00003  -0.00102   0.00130   0.00028   3.01214
   D180       1.96588   0.00000  -0.00063   0.00094   0.00030   1.96618
   D181      -2.27242   0.00000  -0.00111   0.00088  -0.00023  -2.27265
   D182      -0.14602   0.00001  -0.00082   0.00097   0.00015  -0.14587
   D183       3.11734  -0.00007   0.01494   0.00512   0.02007   3.13740
   D184       1.40509  -0.00033   0.01898   0.00430   0.02341   1.42850
   D185      -1.61328   0.00017   0.01299   0.00977   0.02280  -1.59048
   D186      -0.15508   0.00004   0.01460   0.00823   0.02275  -0.13233
   D187      -1.51735   0.00004  -0.02008  -0.00537  -0.02551  -1.54286
   D188       0.50967   0.00003  -0.02012  -0.00458  -0.02472   0.48495
   D189       2.58533   0.00001  -0.02042  -0.00514  -0.02560   2.55972
   D190       1.63092   0.00004  -0.02726  -0.00786  -0.03516   1.59576
   D191      -2.62524   0.00004  -0.02730  -0.00707  -0.03437  -2.65961
   D192      -0.54959   0.00002  -0.02760  -0.00763  -0.03525  -0.58484
   D193       0.75350   0.00000   0.01083   0.00497   0.01578   0.76928
   D194      -2.43757  -0.00023   0.01709  -0.00131   0.01575  -2.42182
   D195      -1.31546   0.00009   0.01049   0.00457   0.01503  -1.30043
   D196       1.77665  -0.00014   0.01674  -0.00171   0.01501   1.79166
   D197       2.91333   0.00002   0.01208   0.00472   0.01678   2.93011
   D198      -0.27775  -0.00020   0.01833  -0.00156   0.01676  -0.26099
   D199       1.05468   0.00024   0.02202   0.01242   0.03432   1.08900
   D200      -2.03408   0.00048   0.01526   0.01910   0.03426  -1.99982
   D201      -0.00458   0.00015  -0.00247   0.00300   0.00055  -0.00403
   D202      -2.95162   0.00024  -0.00465   0.00165  -0.00297  -2.95459
   D203       3.08632  -0.00008   0.00404  -0.00345   0.00057   3.08689
   D204       0.13928   0.00000   0.00186  -0.00479  -0.00295   0.13633
   D205       2.04548   0.00021  -0.01145  -0.00344  -0.01516   2.03032
   D206      -2.67880   0.00021  -0.00792  -0.00115  -0.00866  -2.68746
   D207       0.40280  -0.00023  -0.00646  -0.00677  -0.01283   0.38997
   D208      -1.22058  -0.00025  -0.01384  -0.00911  -0.02258  -1.24315
   D209      -2.35654   0.00000   0.03365   0.01577   0.04941  -2.30713
   D210      -0.26615  -0.00003   0.03473   0.01545   0.05019  -0.21597
   D211       1.81091  -0.00008   0.03379   0.01441   0.04820   1.85911
   D212       0.97741   0.00008   0.03158   0.01443   0.04600   1.02341
   D213       3.06780   0.00005   0.03266   0.01411   0.04678   3.11457
   D214      -1.13833   0.00000   0.03173   0.01307   0.04479  -1.09353
         Item               Value     Threshold  Converged?
 Maximum Force            0.002098     0.000450     NO 
 RMS     Force            0.000246     0.000300     YES
 Maximum Displacement     0.255118     0.001800     NO 
 RMS     Displacement     0.057020     0.001200     NO 
 Predicted change in Energy=-2.475619D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.391652   -2.848872   -3.081681
      2          6           0       -3.654422   -1.535482   -3.452974
      3          6           0       -2.335934   -1.365781   -2.750159
      4          6           0       -1.880041   -0.420367   -1.842036
      5          7           0       -1.260843   -2.252222   -2.918147
      6          6           0       -0.216478   -1.826981   -2.127958
      7          7           0       -0.559983   -0.715257   -1.463528
      8          6           0       -5.310873   -0.579636    0.030936
      9          6           0       -5.801859    0.566180    0.942402
     10          6           0       -5.064010    1.904654    0.684875
     11          6           0       -3.572408    1.767990    0.952752
     12          8           0       -3.131800    1.282338    2.040727
     13          8           0       -2.750179    2.148674   -0.042192
     14          6           0       -2.405415   -3.510372    3.593748
     15          6           0       -1.055533   -3.123992    4.237246
     16          6           0       -0.226221   -2.205732    3.377402
     17          6           0       -0.328399   -1.808749    2.053004
     18          7           0        0.899674   -1.521760    3.868587
     19          6           0        1.428877   -0.746279    2.866132
     20          7           0        0.704842   -0.906587    1.750765
     21          6           0        4.352592   -4.473777   -1.075153
     22          6           0        4.970207   -3.133862   -1.532506
     23          6           0        4.017956   -1.978872   -1.373161
     24          6           0        2.961626   -1.762709   -0.500911
     25          7           0        4.065177   -0.823555   -2.170577
     26          6           0        3.065016    0.031705   -1.779404
     27          7           0        2.383012   -0.517545   -0.766956
     28          1           0       -5.349845   -2.909294   -3.610981
     29          1           0       -4.592103   -2.892556   -2.005349
     30          1           0       -3.806872   -3.737670   -3.356403
     31          1           0       -4.286626   -0.679867   -3.192213
     32          1           0       -3.510046   -1.494209   -4.543060
     33          1           0       -2.404649    0.431202   -1.436487
     34          1           0       -1.258325   -3.067477   -3.516987
     35          1           0        0.735027   -2.329755   -2.073499
     36          1           0       -4.248434   -0.792554    0.203178
     37          1           0       -5.443340   -0.322135   -1.029463
     38          1           0       -5.877000   -1.499903    0.226920
     39          1           0       -6.878783    0.724028    0.790708
     40          1           0       -5.656575    0.286833    1.993279
     41          1           0       -5.212726    2.245977   -0.345291
     42          1           0       -5.465951    2.672029    1.360938
     43          1           0       -3.014436   -2.620750    3.395352
     44          1           0       -2.968095   -4.168301    4.265339
     45          1           0       -2.256607   -4.046573    2.647966
     46          1           0       -1.248102   -2.634197    5.203433
     47          1           0       -0.485171   -4.038617    4.460592
     48          1           0       -1.071805   -2.079237    1.322173
     49          1           0        1.247206   -1.572564    4.817932
     50          1           0        2.271606   -0.080975    2.960876
     51          1           0        4.075799   -4.443429   -0.014315
     52          1           0        3.455661   -4.716116   -1.657757
     53          1           0        5.073807   -5.288596   -1.204139
     54          1           0        5.277059   -3.214770   -2.585412
     55          1           0        5.887939   -2.944168   -0.956651
     56          1           0        2.583999   -2.399424    0.280528
     57          1           0        4.718899   -0.658118   -2.925700
     58          1           0        2.839360    0.987807   -2.221745
     59          8           0       -0.646646    1.388654    0.813979
     60          1           0       -1.041270    1.082356    1.663023
     61          1           0       -1.618152    1.833899    0.276792
     62          6           0        3.327860    2.658277    1.185160
     63          8           0        2.682028    1.634291    1.548030
     64          7           0        2.700237    3.757777    0.653001
     65          6           0        1.244861    3.845098    0.530018
     66          6           0        0.710251    3.266896   -0.787597
     67          8           0        1.150659    2.155430   -1.238101
     68          7           0       -0.276074    3.963717   -1.393546
     69          1           0        0.784852    3.229756    1.312660
     70          1           0        0.931122    4.886146    0.666599
     71          1           0        3.262880    4.535826    0.331344
     72          1           0       -0.604843    4.814381   -0.948492
     73          6           0       -1.064101    3.456630   -2.530979
     74          1           0       -1.116676    4.214749   -3.320013
     75          1           0       -0.575323    2.560637   -2.917998
     76          1           0       -2.070847    3.196467   -2.185465
     77          6           0        4.837233    2.748426    1.334269
     78          1           0        5.093071    2.764365    2.400347
     79          1           0        5.295594    1.853648    0.900862
     80          1           0        5.266447    3.637488    0.860372
     81         29           0        0.778713    0.322766    0.072031
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0976927      0.0721054      0.0662274
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5192.9833544675 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34117 LenP2D=  124160.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.43D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999767    0.020769   -0.003918    0.004414 Ang=   2.47 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47775077     A.U. after   19 cycles
            NFock= 19  Conv=0.49D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34117 LenP2D=  124160.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000143503    0.000041058   -0.000071751
      3        6          -0.000088531   -0.000020881   -0.000048818
      4        6           0.000050756   -0.000645927   -0.000525549
      5        7           0.000129867   -0.000148809   -0.000171662
      6        6          -0.000338730   -0.000547946    0.000805569
      7        7           0.002296567    0.001173401   -0.002007209
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000012608   -0.000146294   -0.000085464
     10        6          -0.000160835    0.000482396    0.000270251
     11        6           0.000148177    0.000367431   -0.001206841
     12        8          -0.000773787   -0.000338221    0.000618856
     13        8          -0.001441776   -0.000556776    0.000409073
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000077202    0.000072782   -0.000045364
     16        6           0.000003632   -0.000061504    0.000183459
     17        6           0.000261326    0.000139499    0.000044951
     18        7           0.000113363    0.000279005   -0.000037338
     19        6           0.000326555    0.000429736    0.000074121
     20        7          -0.000776110   -0.000676298    0.000587594
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000053042    0.000016435    0.000059256
     23        6          -0.000379513    0.000231176   -0.000020099
     24        6          -0.000602777    0.000512427   -0.000453740
     25        7           0.000378053    0.000353173    0.000217187
     26        6          -0.000914749    0.000117710   -0.000216216
     27        7           0.001050941   -0.002475311    0.000230407
     28        1          -0.000045743   -0.000041010   -0.000001438
     29        1           0.000020934   -0.000017838   -0.000064130
     30        1          -0.000052579   -0.000105251   -0.000045808
     31        1           0.000029659   -0.000057266    0.000064582
     32        1           0.000017021    0.000076256    0.000022667
     33        1           0.000158752   -0.000019958    0.000428192
     34        1           0.000001884    0.000072150   -0.000003361
     35        1          -0.000083627    0.000062533   -0.000127354
     36        1          -0.000012417    0.000091565   -0.000000878
     37        1          -0.000019400   -0.000029642   -0.000012328
     38        1           0.000054438    0.000041855    0.000055151
     39        1           0.000047190    0.000041789   -0.000003507
     40        1          -0.000029435    0.000043205    0.000030117
     41        1           0.000011033   -0.000082771   -0.000002016
     42        1           0.000087526   -0.000154649    0.000045628
     43        1          -0.000025321    0.000028365    0.000031086
     44        1           0.000005278   -0.000035058    0.000002839
     45        1           0.000005153   -0.000022357    0.000034088
     46        1          -0.000059872   -0.000038794    0.000000405
     47        1           0.000042579   -0.000015831   -0.000013889
     48        1          -0.000034336   -0.000156026   -0.000042370
     49        1          -0.000033432   -0.000055540   -0.000038756
     50        1          -0.000096059   -0.000170133   -0.000013914
     51        1          -0.000018643   -0.000036429   -0.000021972
     52        1           0.000033949    0.000021756   -0.000026434
     53        1           0.000005362   -0.000007237    0.000021163
     54        1          -0.000085019    0.000038570    0.000079405
     55        1           0.000029439   -0.000101059    0.000034220
     56        1           0.000070605   -0.000064375   -0.000211977
     57        1           0.000021915   -0.000089882   -0.000124675
     58        1           0.000310092    0.000056875   -0.000125019
     59        8           0.004123500    0.000822824   -0.001084125
     60        1           0.001119751   -0.000100996   -0.000640208
     61        1          -0.001457132   -0.000117315    0.001533727
     62        6          -0.000563604   -0.000031674    0.000420249
     63        8           0.000558332   -0.000133563   -0.000725732
     64        7          -0.000134091    0.000588859    0.000042657
     65        6           0.000232670   -0.000124806    0.000091547
     66        6           0.000006205   -0.000380912    0.000632955
     67        8           0.000120308    0.001456450   -0.001435400
     68        7           0.000118422    0.000043897   -0.000439563
     69        1           0.000038933    0.000001761    0.000011710
     70        1           0.000100616   -0.000079398    0.000059362
     71        1           0.000001877   -0.000087387   -0.000224415
     72        1          -0.000004711   -0.000079170    0.000042037
     73        6          -0.000311771    0.000026666    0.000289704
     74        1           0.000089103    0.000007367   -0.000050889
     75        1           0.000039968   -0.000052301    0.000038562
     76        1           0.000145910    0.000043633    0.000039204
     77        6           0.000164098    0.000015573    0.000006620
     78        1          -0.000038252    0.000005525    0.000001824
     79        1          -0.000009664   -0.000007563    0.000021654
     80        1           0.000028875   -0.000005505    0.000002222
     81       29          -0.004049143    0.000285949    0.002816307
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004123500 RMS     0.000597706

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003060194 RMS     0.000300792
 Search for a local minimum.
 Step number  11 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11
 DE= -3.17D-04 DEPred=-2.48D-04 R= 1.28D+00
 TightC=F SS=  1.41D+00  RLast= 4.02D-01 DXNew= 1.4270D+00 1.2062D+00
 Trust test= 1.28D+00 RLast= 4.02D-01 DXMaxT set to 1.21D+00
 ITU=  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00143   0.00230   0.00230   0.00231   0.00232
     Eigenvalues ---    0.00306   0.00375   0.00468   0.00527   0.00536
     Eigenvalues ---    0.00572   0.00705   0.00717   0.00751   0.00856
     Eigenvalues ---    0.01015   0.01186   0.01243   0.01317   0.01353
     Eigenvalues ---    0.01368   0.01380   0.01401   0.01422   0.01473
     Eigenvalues ---    0.01512   0.01586   0.01722   0.01817   0.01829
     Eigenvalues ---    0.01844   0.01899   0.01944   0.01976   0.02015
     Eigenvalues ---    0.02089   0.02115   0.02175   0.02270   0.02275
     Eigenvalues ---    0.02283   0.02337   0.02496   0.02643   0.02780
     Eigenvalues ---    0.03074   0.03130   0.03501   0.03562   0.03595
     Eigenvalues ---    0.03930   0.03992   0.04063   0.04284   0.04594
     Eigenvalues ---    0.04862   0.05136   0.05300   0.05357   0.05378
     Eigenvalues ---    0.05383   0.05402   0.05406   0.05425   0.05486
     Eigenvalues ---    0.05510   0.05511   0.05542   0.05574   0.05714
     Eigenvalues ---    0.06646   0.06699   0.06890   0.06968   0.07374
     Eigenvalues ---    0.07417   0.07465   0.07617   0.07698   0.08305
     Eigenvalues ---    0.08903   0.09067   0.09330   0.09419   0.09474
     Eigenvalues ---    0.09538   0.09676   0.09971   0.10115   0.10543
     Eigenvalues ---    0.11467   0.11734   0.12309   0.12618   0.12837
     Eigenvalues ---    0.12941   0.13004   0.13053   0.13972   0.14595
     Eigenvalues ---    0.15682   0.15833   0.15973   0.15986   0.15989
     Eigenvalues ---    0.15991   0.15992   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16004   0.16007   0.16030   0.16038   0.16395
     Eigenvalues ---    0.16914   0.17566   0.18721   0.20065   0.21245
     Eigenvalues ---    0.21541   0.21641   0.21891   0.22139   0.22278
     Eigenvalues ---    0.22542   0.22718   0.22900   0.23049   0.23425
     Eigenvalues ---    0.23452   0.24345   0.24577   0.24726   0.24988
     Eigenvalues ---    0.25093   0.25203   0.25595   0.26006   0.27239
     Eigenvalues ---    0.27689   0.28015   0.28105   0.28110   0.28193
     Eigenvalues ---    0.29445   0.30548   0.31287   0.31437   0.31671
     Eigenvalues ---    0.32334   0.33594   0.33626   0.33641   0.33684
     Eigenvalues ---    0.33694   0.33752   0.33763   0.33766   0.33816
     Eigenvalues ---    0.33858   0.33960   0.33975   0.33981   0.34025
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34101
     Eigenvalues ---    0.34120   0.34138   0.34165   0.34174   0.34178
     Eigenvalues ---    0.34226   0.34237   0.34259   0.34263   0.34283
     Eigenvalues ---    0.34601   0.35044   0.35376   0.36097   0.36302
     Eigenvalues ---    0.36314   0.36324   0.36342   0.36369   0.39012
     Eigenvalues ---    0.39463   0.39735   0.42382   0.42562   0.42717
     Eigenvalues ---    0.45090   0.45161   0.45229   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45701   0.45746   0.48712   0.48738
     Eigenvalues ---    0.48953   0.49158   0.49238   0.54816   0.54972
     Eigenvalues ---    0.55125   0.55664   0.55880   0.71350   0.71482
     Eigenvalues ---    0.747131000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-8.97983282D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.97917    0.67412   -0.71881    0.03656    0.02897
 Iteration  1 RMS(Cart)=  0.02340217 RMS(Int)=  0.00012379
 Iteration  2 RMS(Cart)=  0.00027178 RMS(Int)=  0.00005627
 Iteration  3 RMS(Cart)=  0.00000108 RMS(Int)=  0.00005627
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005627
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69437   0.00015   0.00000   0.00000   0.00000  -7.69437
    Y1        4.79987  -0.00030   0.00000   0.00000   0.00000   4.79987
    Z1        6.72641  -0.00011   0.00000   0.00000   0.00000   6.72641
    X8       -9.88380  -0.00002   0.00000   0.00000   0.00000  -9.88380
    Y8        1.69836   0.00018   0.00000   0.00000   0.00000   1.69836
    Z8        0.27729   0.00001   0.00000   0.00000   0.00000   0.27729
   X14       -4.28474  -0.00004   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833  -0.00008   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63735   0.00024   0.00000   0.00000   0.00000  -5.63735
   X21        8.85523  -0.00012   0.00000   0.00000   0.00000   8.85523
   Y21        7.56515   0.00018   0.00000   0.00000   0.00000   7.56515
   Z21        2.81229  -0.00011   0.00000   0.00000   0.00000   2.81229
    R1        2.93143   0.00022   0.00019   0.00090   0.00108   2.93251
    R2        2.07177   0.00004   0.00003   0.00009   0.00009   2.07186
    R3        2.07059   0.00005   0.00001   0.00008   0.00003   2.07062
    R4        2.07647  -0.00012  -0.00001  -0.00026  -0.00018   2.07629
    R5        2.84161   0.00005   0.00011   0.00020   0.00034   2.84194
    R6        2.06988   0.00000   0.00005   0.00009   0.00014   2.07002
    R7        2.07942   0.00001  -0.00001  -0.00003  -0.00004   2.07938
    R8        2.62280   0.00009   0.00011   0.00039   0.00038   2.62318
    R9        2.65223  -0.00005  -0.00006  -0.00010  -0.00010   2.65214
   R10        2.65423   0.00001  -0.00005  -0.00007  -0.00016   2.65407
   R11        2.03955  -0.00028   0.00006  -0.00053  -0.00047   2.03908
   R12        2.60202  -0.00023   0.00019  -0.00009   0.00020   2.60222
   R13        1.91157   0.00005   0.00000   0.00006   0.00007   1.91164
   R14        2.53209  -0.00014  -0.00003  -0.00018  -0.00020   2.53189
   R15        2.03627  -0.00005   0.00004  -0.00007  -0.00003   2.03624
   R16        4.32063  -0.00232   0.00598  -0.00359   0.00237   4.32300
   R17        2.91822  -0.00001  -0.00010  -0.00030  -0.00028   2.91794
   R18        2.07335   0.00000   0.00002  -0.00002  -0.00001   2.07333
   R19        2.07724   0.00000   0.00001   0.00001  -0.00001   2.07723
   R20        2.07509   0.00001  -0.00003   0.00003  -0.00003   2.07506
   R21        2.92893  -0.00014  -0.00004  -0.00027  -0.00028   2.92865
   R22        2.07671  -0.00005  -0.00003  -0.00015  -0.00018   2.07654
   R23        2.07310  -0.00001  -0.00003  -0.00001  -0.00003   2.07306
   R24        2.87543   0.00006  -0.00044  -0.00065  -0.00109   2.87435
   R25        2.06997   0.00004  -0.00005  -0.00003  -0.00007   2.06990
   R26        2.07653   0.00002  -0.00001  -0.00002  -0.00004   2.07650
   R27        2.40053  -0.00054  -0.00084  -0.00175  -0.00256   2.39798
   R28        2.54299   0.00024   0.00116   0.00222   0.00336   2.54636
   R29        4.03224   0.00079   0.00360   0.01741   0.02104   4.05327
   R30        2.30075   0.00126  -0.01523  -0.01953  -0.03480   2.26595
   R31        2.91873  -0.00009   0.00006  -0.00008  -0.00002   2.91871
   R32        2.07155  -0.00001  -0.00003  -0.00005  -0.00009   2.07147
   R33        2.07054  -0.00003   0.00001  -0.00005  -0.00001   2.07053
   R34        2.07368   0.00003  -0.00001   0.00005   0.00001   2.07368
   R35        2.84734   0.00019   0.00004   0.00023   0.00024   2.84758
   R36        2.07913   0.00002  -0.00002  -0.00001  -0.00003   2.07910
   R37        2.08019   0.00001   0.00000   0.00001   0.00001   2.08019
   R38        2.61989   0.00020   0.00000   0.00000  -0.00006   2.61983
   R39        2.65688  -0.00007  -0.00005  -0.00003  -0.00008   2.65680
   R40        2.65426   0.00004  -0.00004  -0.00005  -0.00013   2.65414
   R41        2.03524  -0.00004   0.00002  -0.00004  -0.00002   2.03522
   R42        2.59543  -0.00002  -0.00017  -0.00022  -0.00037   2.59506
   R43        1.91284   0.00001   0.00000   0.00002   0.00002   1.91286
   R44        2.53108   0.00011   0.00005   0.00030   0.00036   2.53144
   R45        2.03687   0.00004   0.00001   0.00024   0.00025   2.03712
   R46        3.93450  -0.00050  -0.00879  -0.01080  -0.01963   3.91487
   R47        2.91900  -0.00025   0.00008  -0.00040  -0.00032   2.91868
   R48        2.07260   0.00002  -0.00001   0.00003   0.00001   2.07262
   R49        2.07237  -0.00004  -0.00003  -0.00007  -0.00006   2.07231
   R50        2.07071   0.00000   0.00003   0.00003   0.00002   2.07073
   R51        2.84476  -0.00010   0.00009  -0.00018  -0.00005   2.84471
   R52        2.07811   0.00004  -0.00002   0.00004   0.00002   2.07813
   R53        2.07855   0.00002   0.00000   0.00001   0.00000   2.07855
   R54        2.62078   0.00012   0.00010   0.00009   0.00021   2.62100
   R55        2.65428  -0.00003  -0.00006  -0.00027  -0.00033   2.65395
   R56        2.64292   0.00018   0.00001   0.00028   0.00033   2.64325
   R57        2.03412   0.00006  -0.00003   0.00018   0.00015   2.03427
   R58        2.59437   0.00022   0.00001   0.00033   0.00033   2.59471
   R59        1.91314  -0.00004   0.00000  -0.00006  -0.00006   1.91308
   R60        2.52959  -0.00065   0.00009  -0.00032  -0.00024   2.52935
   R61        2.03593  -0.00016  -0.00007  -0.00033  -0.00039   2.03553
   R62        3.77179  -0.00071   0.00091   0.00383   0.00478   3.77657
   R63        1.86157   0.00022  -0.00004  -0.00027  -0.00033   1.86124
   R64        2.26029   0.00306   0.01129   0.02639   0.03764   2.29793
   R65        3.64392  -0.00138  -0.00135  -0.00300  -0.00439   3.63953
   R66        2.38833  -0.00035  -0.00022  -0.00075  -0.00092   2.38742
   R67        2.59519  -0.00042   0.00041   0.00026   0.00077   2.59596
   R68        2.87124   0.00014   0.00003   0.00032   0.00035   2.87160
   R69        5.18256   0.00041   0.03736   0.07132   0.10864   5.29121
   R70        2.76499  -0.00031  -0.00013  -0.00042  -0.00050   2.76450
   R71        1.91357   0.00004  -0.00001   0.00007   0.00006   1.91363
   R72        2.90073  -0.00010  -0.00023  -0.00023  -0.00042   2.90032
   R73        2.07249  -0.00002  -0.00011  -0.00020  -0.00030   2.07219
   R74        2.07084   0.00002   0.00007   0.00012   0.00020   2.07103
   R75        2.41432  -0.00005   0.00037   0.00046   0.00078   2.41510
   R76        2.55328  -0.00008  -0.00003  -0.00037  -0.00039   2.55289
   R77        4.31481  -0.00120  -0.00530  -0.01756  -0.02295   4.29186
   R78        1.91767   0.00004   0.00005   0.00004   0.00009   1.91776
   R79        2.78494   0.00029  -0.00007   0.00022   0.00014   2.78509
   R80        2.07016  -0.00004   0.00009  -0.00003   0.00006   2.07022
   R81        2.06274   0.00000  -0.00002  -0.00006  -0.00008   2.06266
   R82        2.07061  -0.00013  -0.00009  -0.00023  -0.00031   2.07030
   R83        2.07201  -0.00001   0.00001  -0.00003  -0.00002   2.07199
   R84        2.06885   0.00000   0.00001  -0.00001   0.00000   2.06885
   R85        2.06943   0.00002   0.00001   0.00003   0.00004   2.06947
    A1        1.92461  -0.00003  -0.00001  -0.00010  -0.00010   1.92451
    A2        1.93459  -0.00005  -0.00008  -0.00048  -0.00053   1.93406
    A3        1.95204  -0.00001  -0.00005  -0.00017  -0.00026   1.95178
    A4        1.88827   0.00003   0.00000   0.00017   0.00022   1.88849
    A5        1.87533   0.00004   0.00022   0.00060   0.00077   1.87610
    A6        1.88673   0.00003  -0.00006   0.00003  -0.00005   1.88668
    A7        1.98274   0.00024   0.00000   0.00067   0.00074   1.98348
    A8        1.90719  -0.00007   0.00006  -0.00009  -0.00013   1.90706
    A9        1.90840  -0.00006  -0.00016  -0.00045  -0.00057   1.90783
   A10        1.88248  -0.00008   0.00027   0.00012   0.00037   1.88284
   A11        1.92169  -0.00007  -0.00012  -0.00015  -0.00030   1.92139
   A12        1.85695   0.00003  -0.00004  -0.00013  -0.00016   1.85679
   A13        2.30594   0.00009   0.00019   0.00067   0.00067   2.30662
   A14        2.14650  -0.00004  -0.00004  -0.00039  -0.00022   2.14628
   A15        1.83064  -0.00005  -0.00016  -0.00029  -0.00049   1.83015
   A16        1.91986  -0.00005   0.00017   0.00019   0.00045   1.92031
   A17        2.24420  -0.00011   0.00016   0.00000   0.00010   2.24430
   A18        2.11908   0.00016  -0.00029  -0.00018  -0.00053   2.11855
   A19        1.89363   0.00003   0.00009   0.00010   0.00018   1.89381
   A20        2.19172   0.00000  -0.00010  -0.00004  -0.00014   2.19158
   A21        2.19783  -0.00003   0.00001  -0.00006  -0.00004   2.19779
   A22        1.92449   0.00008  -0.00002   0.00020   0.00012   1.92461
   A23        2.15875   0.00000   0.00003   0.00011   0.00017   2.15892
   A24        2.19993  -0.00008  -0.00001  -0.00029  -0.00028   2.19964
   A25        1.85616  -0.00002  -0.00006  -0.00018  -0.00027   1.85589
   A26        2.26004  -0.00096   0.00083  -0.00079  -0.00045   2.25959
   A27        2.16472   0.00099  -0.00096   0.00065  -0.00002   2.16470
   A28        1.93822   0.00007   0.00021   0.00031   0.00048   1.93870
   A29        1.93612  -0.00008   0.00002  -0.00023  -0.00024   1.93588
   A30        1.93111   0.00012  -0.00013   0.00029   0.00013   1.93125
   A31        1.88978   0.00002   0.00003   0.00006   0.00011   1.88989
   A32        1.88450  -0.00010  -0.00009  -0.00044  -0.00051   1.88399
   A33        1.88217  -0.00002  -0.00004  -0.00001  -0.00001   1.88216
   A34        1.97287  -0.00030  -0.00023  -0.00114  -0.00135   1.97152
   A35        1.91418   0.00006   0.00010  -0.00002   0.00006   1.91424
   A36        1.91171   0.00007   0.00015   0.00025   0.00040   1.91212
   A37        1.89604   0.00009  -0.00010  -0.00010  -0.00020   1.89584
   A38        1.89233   0.00015  -0.00001   0.00100   0.00099   1.89331
   A39        1.87400  -0.00006   0.00011   0.00007   0.00018   1.87418
   A40        1.93891   0.00005   0.00008  -0.00049  -0.00041   1.93850
   A41        1.93984  -0.00003  -0.00014  -0.00009  -0.00026   1.93958
   A42        1.90362   0.00017   0.00008   0.00105   0.00116   1.90478
   A43        1.90354  -0.00002   0.00002  -0.00029  -0.00026   1.90329
   A44        1.88912  -0.00011  -0.00006   0.00013   0.00007   1.88919
   A45        1.88741  -0.00006   0.00002  -0.00031  -0.00029   1.88712
   A46        2.12366   0.00013   0.00130   0.00218   0.00352   2.12718
   A47        2.03017  -0.00047  -0.00086  -0.00251  -0.00340   2.02677
   A48        2.12875   0.00033  -0.00045   0.00028  -0.00017   2.12858
   A49        1.79676   0.00077  -0.00186  -0.00183  -0.00368   1.79308
   A50        1.87681  -0.00031   0.00228   0.00303   0.00524   1.88205
   A51        1.93686   0.00007  -0.00001   0.00021   0.00020   1.93706
   A52        1.92162  -0.00001  -0.00009  -0.00007  -0.00018   1.92144
   A53        1.94208  -0.00001  -0.00003  -0.00008  -0.00009   1.94199
   A54        1.88908  -0.00003   0.00018   0.00015   0.00031   1.88939
   A55        1.89220  -0.00004   0.00003  -0.00016  -0.00010   1.89210
   A56        1.88022   0.00002  -0.00008  -0.00006  -0.00014   1.88008
   A57        1.97767   0.00033   0.00009   0.00029   0.00029   1.97796
   A58        1.90104  -0.00012   0.00006   0.00008   0.00018   1.90122
   A59        1.90659  -0.00006  -0.00013  -0.00022  -0.00033   1.90626
   A60        1.90304  -0.00009   0.00004   0.00001   0.00007   1.90312
   A61        1.91449  -0.00013  -0.00001  -0.00021  -0.00020   1.91429
   A62        1.85709   0.00006  -0.00005   0.00004  -0.00002   1.85707
   A63        2.31732   0.00044  -0.00014   0.00015  -0.00008   2.31724
   A64        2.13871  -0.00043   0.00008  -0.00020  -0.00005   2.13865
   A65        1.82705   0.00000   0.00008   0.00008   0.00016   1.82721
   A66        1.91268   0.00003  -0.00028  -0.00027  -0.00053   1.91215
   A67        2.24875   0.00006   0.00011   0.00030   0.00040   2.24915
   A68        2.12124  -0.00009   0.00017  -0.00008   0.00008   2.12132
   A69        1.90524  -0.00002   0.00017   0.00025   0.00041   1.90565
   A70        2.18729   0.00002  -0.00003   0.00004   0.00001   2.18731
   A71        2.19025   0.00000  -0.00013  -0.00029  -0.00041   2.18983
   A72        1.90915   0.00013  -0.00030  -0.00038  -0.00069   1.90846
   A73        2.19643   0.00001   0.00056   0.00094   0.00151   2.19794
   A74        2.17696  -0.00014  -0.00024  -0.00058  -0.00081   2.17615
   A75        1.87061  -0.00014   0.00033   0.00033   0.00067   1.87128
   A76        2.18811   0.00031  -0.00004   0.00106   0.00091   2.18902
   A77        2.19147  -0.00014  -0.00017   0.00088   0.00078   2.19225
   A78        1.94259  -0.00005  -0.00003  -0.00025  -0.00027   1.94232
   A79        1.94058   0.00005   0.00002   0.00010   0.00010   1.94068
   A80        1.92519  -0.00002  -0.00001   0.00001   0.00002   1.92521
   A81        1.88973   0.00000  -0.00004  -0.00002  -0.00008   1.88965
   A82        1.87605   0.00004  -0.00002   0.00013   0.00014   1.87619
   A83        1.88752  -0.00002   0.00008   0.00003   0.00010   1.88762
   A84        1.96197   0.00019   0.00030   0.00034   0.00074   1.96271
   A85        1.90841  -0.00008   0.00005  -0.00009  -0.00004   1.90837
   A86        1.90519   0.00001  -0.00020   0.00012  -0.00014   1.90505
   A87        1.91166  -0.00007   0.00003  -0.00007  -0.00007   1.91159
   A88        1.91777  -0.00010  -0.00010  -0.00041  -0.00053   1.91724
   A89        1.85578   0.00004  -0.00009   0.00009   0.00001   1.85579
   A90        2.30227   0.00057   0.00003   0.00109   0.00116   2.30343
   A91        2.15283  -0.00064   0.00004  -0.00113  -0.00112   2.15170
   A92        1.82809   0.00007  -0.00007   0.00004  -0.00005   1.82804
   A93        1.91160  -0.00039   0.00006  -0.00009  -0.00002   1.91158
   A94        2.25442   0.00025  -0.00009   0.00011   0.00002   2.25444
   A95        2.11717   0.00014   0.00003  -0.00002   0.00000   2.11717
   A96        1.90303   0.00005   0.00008   0.00000   0.00010   1.90313
   A97        2.18900   0.00004  -0.00009   0.00001  -0.00008   2.18892
   A98        2.19092  -0.00009   0.00002  -0.00004  -0.00002   2.19090
   A99        1.90822  -0.00020  -0.00001   0.00000   0.00000   1.90823
   A100       2.19994  -0.00007  -0.00003  -0.00071  -0.00075   2.19919
   A101       2.17482   0.00027   0.00005   0.00071   0.00076   2.17557
   A102       1.87381   0.00047  -0.00006   0.00002  -0.00006   1.87375
   A103       2.24901  -0.00120   0.00034  -0.00281  -0.00245   2.24657
   A104       2.15880   0.00072  -0.00012   0.00268   0.00255   2.16135
   A105       1.74920   0.00005  -0.00256  -0.00444  -0.00691   1.74229
   A106       2.04415  -0.00002  -0.00163  -0.00098  -0.00254   2.04160
   A107       2.25667  -0.00015   0.00345   0.00475   0.00802   2.26469
   A108       2.11285  -0.00007   0.00138   0.00072   0.00201   2.11486
   A109       2.12514   0.00049   0.00016   0.00026   0.00056   2.12570
   A110       2.12648  -0.00030   0.00017   0.00023   0.00033   2.12681
   A111       2.03144  -0.00019  -0.00033  -0.00049  -0.00089   2.03055
   A112       2.19886  -0.00049  -0.00585  -0.01245  -0.01828   2.18058
   A113       2.13522   0.00048   0.00019   0.00084   0.00117   2.13639
   A114       2.07638  -0.00025  -0.00008  -0.00054  -0.00069   2.07568
   A115       2.07159  -0.00023  -0.00010  -0.00029  -0.00047   2.07111
   A116       1.97805  -0.00007   0.00036   0.00053   0.00096   1.97901
   A117       1.90048   0.00007   0.00017   0.00003   0.00017   1.90065
   A118       1.90815  -0.00011   0.00004  -0.00009  -0.00006   1.90809
   A119       1.82878  -0.00010  -0.00028  -0.00036  -0.00063   1.82815
   A120       1.94456   0.00017  -0.00012  -0.00013  -0.00030   1.94426
   A121       1.90074   0.00005  -0.00020   0.00000  -0.00019   1.90055
   A122       2.10635  -0.00039   0.00008  -0.00002  -0.00003   2.10633
   A123       2.03190   0.00020   0.00009   0.00030   0.00041   2.03231
   A124       2.14381   0.00018   0.00010  -0.00023  -0.00010   2.14370
   A125       2.02615   0.00111  -0.00058   0.00143   0.00067   2.02683
   A126       2.06251   0.00007  -0.00011   0.00019   0.00007   2.06258
   A127       2.16400  -0.00008   0.00067   0.00008   0.00075   2.16475
   A128       2.04170   0.00002  -0.00007   0.00021   0.00013   2.04183
   A129       1.92138  -0.00012   0.00036   0.00011   0.00048   1.92185
   A130       1.89299  -0.00001  -0.00006  -0.00022  -0.00029   1.89271
   A131       1.90670   0.00007  -0.00047   0.00046  -0.00001   1.90669
   A132       1.91152  -0.00001   0.00003  -0.00040  -0.00037   1.91115
   A133       1.92553   0.00008   0.00007   0.00008   0.00014   1.92567
   A134       1.90533  -0.00001   0.00007  -0.00003   0.00003   1.90536
   A135       1.90506  -0.00006  -0.00007  -0.00022  -0.00029   1.90477
   A136       1.90558  -0.00002   0.00004  -0.00005   0.00000   1.90558
   A137       1.97693   0.00005   0.00004   0.00018   0.00022   1.97714
   A138       1.87455   0.00003  -0.00004  -0.00012  -0.00016   1.87439
   A139       1.89389   0.00001   0.00002   0.00019   0.00021   1.89410
   A140       1.90511  -0.00001   0.00000   0.00000   0.00000   1.90512
   A141       1.82624  -0.00039   0.00587   0.00581   0.01164   1.83788
   A142       1.56797  -0.00012   0.00147   0.00203   0.00379   1.57176
   A143       1.64745   0.00083  -0.00100   0.00456   0.00323   1.65068
   A144       1.64528   0.00044  -0.00007   0.00370   0.00368   1.64896
   A145       1.68993   0.00026  -0.00158  -0.00192  -0.00369   1.68624
   A146       1.56072  -0.00021   0.00108   0.00352   0.00460   1.56532
   A147       1.44350   0.00001  -0.00321  -0.00560  -0.00876   1.43474
   A148       1.44016  -0.00039  -0.00263  -0.00691  -0.00959   1.43057
   A149       1.53658  -0.00064  -0.00150  -0.00527  -0.00686   1.52973
   A150       1.61238  -0.00028   0.00182  -0.00014   0.00175   1.61413
   A151       1.46813   0.00036   0.00130   0.00057   0.00193   1.47007
   A152       1.38159  -0.00005  -0.00272  -0.00404  -0.00691   1.37467
   A153       3.16840   0.00041  -0.00297   0.00060  -0.00251   3.16589
   A154       3.26974  -0.00038   0.00266   0.00021   0.00289   3.27263
   A155       3.47152   0.00005   0.00580   0.00951   0.01533   3.48685
   A156       3.21541   0.00071   0.00047   0.00659   0.00703   3.22244
   A157       3.39237   0.00067  -0.00033  -0.00220  -0.00249   3.38988
   A158       3.02179  -0.00054  -0.00099  -0.00519  -0.00601   3.01578
   A159       3.05371   0.00042   0.00259   0.00644   0.00903   3.06274
   A160       3.27360   0.00020   0.00016   0.00401   0.00417   3.27777
    D1        3.12631  -0.00003   0.00210  -0.00197   0.00016   3.12647
    D2        1.02344  -0.00004   0.00171  -0.00249  -0.00071   1.02273
    D3       -1.00259   0.00000   0.00182  -0.00203  -0.00013  -1.00272
    D4        1.03571  -0.00002   0.00217  -0.00180   0.00028   1.03599
    D5       -1.06716  -0.00002   0.00178  -0.00233  -0.00059  -1.06775
    D6       -3.09319   0.00002   0.00189  -0.00187  -0.00001  -3.09319
    D7       -1.07120  -0.00001   0.00233  -0.00140   0.00089  -1.07031
    D8        3.10912  -0.00001   0.00195  -0.00192   0.00002   3.10914
    D9        1.08309   0.00003   0.00206  -0.00146   0.00060   1.08369
   D10       -2.04057   0.00008   0.00566   0.01338   0.01915  -2.02142
   D11        1.08330   0.00013   0.00359   0.01262   0.01632   1.09962
   D12        0.07617   0.00008   0.00592   0.01377   0.01973   0.09590
   D13       -3.08314   0.00013   0.00386   0.01302   0.01690  -3.06624
   D14        2.09560   0.00003   0.00596   0.01360   0.01959   2.11518
   D15       -1.06371   0.00008   0.00389   0.01285   0.01676  -1.04696
   D16        3.12816  -0.00010   0.00014  -0.00269  -0.00257   3.12559
   D17       -0.00375  -0.00011  -0.00189  -0.00385  -0.00573  -0.00948
   D18        0.00194  -0.00014   0.00194  -0.00204  -0.00011   0.00183
   D19       -3.12996  -0.00015  -0.00010  -0.00320  -0.00328  -3.13324
   D20       -3.12803  -0.00004   0.00131   0.00064   0.00195  -3.12608
   D21        0.00967  -0.00003   0.00141   0.00171   0.00313   0.01280
   D22       -0.00004   0.00000  -0.00028   0.00008  -0.00020  -0.00024
   D23        3.13766   0.00001  -0.00018   0.00115   0.00097   3.13863
   D24       -0.00315   0.00024  -0.00291   0.00327   0.00039  -0.00276
   D25       -3.07346   0.00006   0.00274   0.00831   0.01112  -3.06234
   D26        3.12957   0.00024  -0.00104   0.00434   0.00329   3.13286
   D27        0.05926   0.00006   0.00461   0.00937   0.01402   0.07328
   D28       -0.00197   0.00016  -0.00157   0.00201   0.00047  -0.00150
   D29       -3.13680  -0.00008  -0.00013  -0.00102  -0.00115  -3.13795
   D30       -3.13966   0.00015  -0.00166   0.00093  -0.00071  -3.14037
   D31        0.00870  -0.00009  -0.00023  -0.00209  -0.00233   0.00637
   D32        0.00310  -0.00024   0.00271  -0.00320  -0.00052   0.00258
   D33        3.07833  -0.00017  -0.00254  -0.00796  -0.01054   3.06779
   D34        3.13773   0.00001   0.00123  -0.00008   0.00115   3.13888
   D35       -0.07023   0.00008  -0.00402  -0.00484  -0.00887  -0.07909
   D36        1.76926   0.00024  -0.01899  -0.00777  -0.02677   1.74249
   D37       -2.82073   0.00047  -0.02018  -0.00905  -0.02920  -2.84993
   D38        0.18886   0.00027  -0.02034  -0.01306  -0.03337   0.15548
   D39       -1.28445  -0.00019  -0.02158  -0.01421  -0.03580  -1.32025
   D40       -1.28978   0.00008  -0.01246  -0.00189  -0.01433  -1.30411
   D41        0.40342   0.00031  -0.01365  -0.00317  -0.01676   0.38666
   D42       -2.87018   0.00011  -0.01381  -0.00719  -0.02093  -2.89111
   D43        1.93970  -0.00034  -0.01504  -0.00833  -0.02336   1.91634
   D44        1.07591   0.00004   0.00005   0.00556   0.00561   1.08151
   D45       -3.08869   0.00000  -0.00017   0.00465   0.00448  -3.08421
   D46       -1.03617   0.00001   0.00011   0.00487   0.00497  -1.03121
   D47       -1.02658   0.00003  -0.00014   0.00543   0.00530  -1.02127
   D48        1.09201  -0.00001  -0.00036   0.00452   0.00417   1.09618
   D49       -3.13866   0.00000  -0.00008   0.00474   0.00466  -3.13399
   D50       -3.11478   0.00004  -0.00002   0.00540   0.00538  -3.10940
   D51       -0.99619  -0.00001  -0.00024   0.00449   0.00425  -0.99194
   D52        1.05632   0.00000   0.00004   0.00471   0.00474   1.06106
   D53       -1.06602  -0.00002  -0.00085   0.00033  -0.00053  -1.06655
   D54        1.05694  -0.00004  -0.00087  -0.00043  -0.00132   1.05563
   D55        3.13628  -0.00002  -0.00088  -0.00020  -0.00110   3.13518
   D56        3.08836   0.00004  -0.00075   0.00118   0.00043   3.08879
   D57       -1.07185   0.00002  -0.00076   0.00041  -0.00036  -1.07221
   D58        1.00748   0.00004  -0.00078   0.00064  -0.00014   1.00734
   D59        1.05701  -0.00002  -0.00082   0.00061  -0.00021   1.05681
   D60       -3.10320  -0.00005  -0.00084  -0.00016  -0.00100  -3.10420
   D61       -1.02387  -0.00003  -0.00085   0.00008  -0.00077  -1.02464
   D62       -0.89559  -0.00005   0.00060  -0.00599  -0.00541  -0.90100
   D63        2.20936  -0.00017   0.00036  -0.00743  -0.00713   2.20223
   D64       -3.03962  -0.00002   0.00071  -0.00535  -0.00464  -3.04426
   D65        0.06533  -0.00014   0.00047  -0.00680  -0.00636   0.05897
   D66        1.19396   0.00012   0.00071  -0.00490  -0.00419   1.18976
   D67       -1.98428   0.00000   0.00047  -0.00634  -0.00591  -1.99019
   D68        2.99108  -0.00014  -0.00167  -0.00208  -0.00384   2.98724
   D69       -0.11180   0.00000  -0.00141  -0.00050  -0.00196  -0.11375
   D70       -3.00932   0.00017  -0.00008   0.00215   0.00209  -3.00723
   D71        0.09551   0.00005  -0.00028   0.00075   0.00045   0.09596
   D72        0.05326  -0.00009   0.00182  -0.00160   0.00018   0.05345
   D73       -0.05908  -0.00001   0.00022  -0.00208  -0.00199  -0.06106
   D74        2.26009  -0.00030  -0.00287  -0.00413  -0.00712   2.25296
   D75       -1.04050   0.00001   0.00045  -0.00008   0.00035  -1.04015
   D76        1.08086   0.00002   0.00061   0.00019   0.00076   1.08162
   D77        3.10261  -0.00001   0.00051   0.00016   0.00065   3.10326
   D78       -3.13162   0.00000   0.00029  -0.00035  -0.00006  -3.13168
   D79       -1.01026   0.00002   0.00044  -0.00009   0.00036  -1.00991
   D80        1.01149  -0.00002   0.00035  -0.00012   0.00025   1.01174
   D81        1.06816   0.00000   0.00047  -0.00019   0.00029   1.06845
   D82       -3.09367   0.00001   0.00062   0.00008   0.00071  -3.09296
   D83       -1.07192  -0.00002   0.00052   0.00004   0.00060  -1.07132
   D84       -0.20855   0.00001  -0.00695  -0.00774  -0.01467  -0.22322
   D85        2.91423   0.00000  -0.00591  -0.00568  -0.01156   2.90267
   D86       -2.32878   0.00001  -0.00711  -0.00804  -0.01514  -2.34392
   D87        0.79400   0.00000  -0.00607  -0.00598  -0.01204   0.78196
   D88        1.92714   0.00007  -0.00706  -0.00798  -0.01504   1.91209
   D89       -1.23327   0.00005  -0.00603  -0.00591  -0.01194  -1.24521
   D90        3.12267  -0.00007   0.00102   0.00060   0.00163   3.12429
   D91        0.01578   0.00003   0.00090   0.00231   0.00321   0.01899
   D92       -0.00253  -0.00005   0.00012  -0.00120  -0.00108  -0.00361
   D93       -3.10941   0.00004  -0.00001   0.00052   0.00050  -3.10891
   D94       -3.12047   0.00004  -0.00093  -0.00160  -0.00255  -3.12302
   D95       -0.00813  -0.00003  -0.00045  -0.00179  -0.00225  -0.01037
   D96        0.00684   0.00004  -0.00015  -0.00004  -0.00019   0.00665
   D97        3.11919  -0.00003   0.00033  -0.00022   0.00011   3.11930
   D98       -0.00273   0.00005  -0.00004   0.00203   0.00198  -0.00075
   D99       -2.88266  -0.00006  -0.00054  -0.00688  -0.00744  -2.89011
   D100       3.10714  -0.00003   0.00007   0.00047   0.00055   3.10769
   D101       0.22721  -0.00014  -0.00042  -0.00844  -0.00888   0.21833
   D102      -0.00890  -0.00001   0.00013   0.00132   0.00146  -0.00744
   D103       3.09549  -0.00006   0.00090   0.00082   0.00172   3.09721
   D104      -3.12118   0.00005  -0.00035   0.00150   0.00115  -3.12003
   D105      -0.01680   0.00001   0.00042   0.00100   0.00141  -0.01539
   D106       0.00708  -0.00002  -0.00005  -0.00203  -0.00209   0.00500
   D107       2.88637   0.00017   0.00047   0.00693   0.00739   2.89376
   D108      -3.09781   0.00002  -0.00084  -0.00157  -0.00241  -3.10021
   D109      -0.21852   0.00022  -0.00032   0.00740   0.00707  -0.21145
   D110      -0.40848  -0.00037   0.00350  -0.00474  -0.00110  -0.40959
   D111      -2.00760  -0.00026   0.00155  -0.00708  -0.00553  -2.01312
   D112       1.23890   0.00043   0.00271   0.00095   0.00363   1.24254
   D113       2.85292   0.00017   0.00449   0.00045   0.00490   2.85782
   D114       3.04180  -0.00051   0.00283  -0.01518  -0.01222   3.02959
   D115       1.44269  -0.00040   0.00089  -0.01752  -0.01664   1.42605
   D116      -1.59400   0.00029   0.00204  -0.00949  -0.00748  -1.60148
   D117       0.02002   0.00003   0.00382  -0.00999  -0.00621   0.01381
   D118      -1.05907   0.00000  -0.00047   0.00128   0.00086  -1.05821
   D119       3.09703   0.00001  -0.00073   0.00120   0.00049   3.09752
   D120       1.07352   0.00001  -0.00053   0.00107   0.00058   1.07410
   D121       1.04935   0.00000  -0.00051   0.00115   0.00064   1.04999
   D122      -1.07774   0.00001  -0.00078   0.00108   0.00027  -1.07748
   D123      -3.10125   0.00000  -0.00058   0.00095   0.00036  -3.10089
   D124      -3.13992   0.00000  -0.00041   0.00127   0.00084  -3.13908
   D125       1.01618   0.00001  -0.00068   0.00119   0.00047   1.01665
   D126      -1.00733   0.00000  -0.00048   0.00106   0.00056  -1.00677
   D127       0.47998   0.00000   0.00537   0.00510   0.01043   0.49041
   D128      -2.66290  -0.00007   0.00382   0.00070   0.00447  -2.65843
   D129       2.60522  -0.00002   0.00565   0.00516   0.01082   2.61604
   D130      -0.53766  -0.00009   0.00410   0.00077   0.00486  -0.53280
   D131      -1.64547  -0.00007   0.00550   0.00500   0.01049  -1.63498
   D132       1.49484  -0.00014   0.00395   0.00061   0.00453   1.49937
   D133      -3.13761   0.00007  -0.00167   0.00151  -0.00022  -3.13783
   D134       0.00264   0.00001  -0.00060  -0.00072  -0.00133   0.00131
   D135       0.00510   0.00014  -0.00033   0.00531   0.00493   0.01003
   D136      -3.13784   0.00007   0.00074   0.00307   0.00382  -3.13401
   D137       3.13697  -0.00003   0.00150  -0.00081   0.00074   3.13771
   D138       0.01725  -0.00006   0.00096  -0.00001   0.00097   0.01822
   D139      -0.00561  -0.00009   0.00031  -0.00419  -0.00385  -0.00946
   D140      -3.12534  -0.00011  -0.00023  -0.00339  -0.00361  -3.12895
   D141      -0.00276  -0.00014   0.00023  -0.00455  -0.00428  -0.00705
   D142       3.07966  -0.00026   0.00304  -0.00642  -0.00332   3.07635
   D143       3.14005  -0.00008  -0.00074  -0.00253  -0.00328   3.13677
   D144      -0.06071  -0.00021   0.00207  -0.00439  -0.00231  -0.06302
   D145       0.00414   0.00000  -0.00018   0.00153   0.00134   0.00547
   D146      -3.11640  -0.00002  -0.00070   0.00142   0.00068  -3.11572
   D147       3.12383   0.00003   0.00036   0.00072   0.00110   3.12493
   D148       0.00329   0.00001  -0.00016   0.00061   0.00045   0.00374
   D149      -0.00087   0.00008  -0.00003   0.00181   0.00176   0.00090
   D150      -3.08710   0.00028  -0.00267   0.00378   0.00106  -3.08603
   D151       3.12004   0.00010   0.00048   0.00190   0.00238   3.12243
   D152       0.03382   0.00030  -0.00216   0.00387   0.00168   0.03550
   D153      -1.52913   0.00041  -0.00321  -0.00417  -0.00743  -1.53656
   D154       0.29862   0.00001   0.00288   0.00188   0.00465   0.30327
   D155       1.72423  -0.00007  -0.00056  -0.00450  -0.00504   1.71919
   D156       3.10863  -0.00003  -0.00311  -0.00783  -0.01100   3.09763
   D157       1.54458   0.00025   0.00002  -0.00644  -0.00644   1.53815
   D158      -2.91085  -0.00015   0.00610  -0.00039   0.00564  -2.90521
   D159      -1.48524  -0.00023   0.00266  -0.00677  -0.00405  -1.48929
   D160      -0.10084  -0.00020   0.00011  -0.01010  -0.01001  -0.11084
   D161       0.02841  -0.00003   0.00037   0.00222   0.00262   0.03102
   D162      -2.49586   0.00016  -0.00025   0.00104   0.00086  -2.49500
   D163       1.76152  -0.00006   0.00376   0.01292   0.01660   1.77812
   D164      -0.06470   0.00034  -0.00221   0.00678   0.00452  -0.06018
   D165      -1.50766   0.00033   0.00100   0.01223   0.01311  -1.49456
   D166      -2.88370   0.00033   0.00389   0.01624   0.02014  -2.86356
   D167      -0.55273   0.00009   0.00624   0.01621   0.02247  -0.53026
   D168      -2.37895   0.00049   0.00026   0.01007   0.01038  -2.36857
   D169       2.46128   0.00048   0.00348   0.01551   0.01897   2.48024
   D170       1.08524   0.00048   0.00636   0.01953   0.02600   1.11124
   D171       0.85371  -0.00021  -0.00228  -0.00344  -0.00571   0.84800
   D172      -2.30518  -0.00012  -0.00223  -0.00393  -0.00616  -2.31134
   D173       0.05261   0.00003  -0.00022   0.00023   0.00000   0.05261
   D174      -3.08600   0.00006   0.00122  -0.00248  -0.00130  -3.08730
   D175      -3.07258  -0.00006  -0.00027   0.00069   0.00042  -3.07216
   D176       0.07199  -0.00003   0.00117  -0.00202  -0.00087   0.07112
   D177      -1.15900  -0.00004   0.00016   0.00064   0.00081  -1.15819
   D178       0.88536  -0.00005   0.00010   0.00035   0.00046   0.88581
   D179       3.01214  -0.00004   0.00016   0.00044   0.00060   3.01274
   D180       1.96618   0.00006   0.00021   0.00018   0.00039   1.96657
   D181      -2.27265   0.00005   0.00015  -0.00011   0.00003  -2.27261
   D182      -0.14587   0.00005   0.00021  -0.00002   0.00018  -0.14569
   D183       3.13740  -0.00020   0.00058  -0.00190  -0.00127   3.13613
   D184       1.42850  -0.00053   0.00143  -0.00180  -0.00033   1.42817
   D185      -1.59048  -0.00037   0.00136   0.00142   0.00276  -1.58772
   D186      -0.13233   0.00005   0.00221   0.00177   0.00393  -0.12839
   D187      -1.54286   0.00023  -0.00379  -0.00834  -0.01218  -1.55504
   D188       0.48495   0.00011  -0.00381  -0.00845  -0.01228   0.47267
   D189       2.55972   0.00015  -0.00393  -0.00848  -0.01244   2.54728
   D190       1.59576   0.00021  -0.00522  -0.00563  -0.01089   1.58487
   D191      -2.65961   0.00009  -0.00524  -0.00574  -0.01099  -2.67060
   D192      -0.58484   0.00013  -0.00536  -0.00577  -0.01115  -0.59599
   D193       0.76928   0.00010   0.00095   0.00381   0.00475   0.77403
   D194      -2.42182   0.00007   0.00662   0.00477   0.01137  -2.41045
   D195      -1.30043   0.00011   0.00073   0.00371   0.00442  -1.29600
   D196       1.79166   0.00008   0.00639   0.00468   0.01105   1.80271
   D197       2.93011   0.00003   0.00119   0.00399   0.00517   2.93528
   D198      -0.26099   0.00000   0.00685   0.00495   0.01179  -0.24920
   D199       1.08900  -0.00017   0.00666   0.01003   0.01663   1.10563
   D200      -1.99982  -0.00014   0.00062   0.00898   0.00956  -1.99026
   D201      -0.00403  -0.00005  -0.00258  -0.00173  -0.00430  -0.00833
   D202      -2.95459  -0.00014  -0.00556  -0.00486  -0.01041  -2.96500
   D203       3.08689  -0.00010   0.00322  -0.00073   0.00249   3.08937
   D204       0.13633  -0.00019   0.00024  -0.00386  -0.00363   0.13270
   D205       2.03032   0.00028  -0.00212   0.00090  -0.00138   2.02894
   D206      -2.68746   0.00009  -0.00076   0.00242   0.00176  -2.68570
   D207       0.38997  -0.00054  -0.00121  -0.00337  -0.00442   0.38555
   D208      -1.24315  -0.00019  -0.00315  -0.00358  -0.00661  -1.24977
   D209      -2.30713   0.00007   0.01085   0.01100   0.02186  -2.28527
   D210      -0.21597  -0.00002   0.01107   0.01045   0.02151  -0.19445
   D211       1.85911   0.00000   0.01084   0.01054   0.02138   1.88050
   D212       1.02341  -0.00003   0.00791   0.00791   0.01582   1.03923
   D213       3.11457  -0.00012   0.00812   0.00735   0.01547   3.13004
   D214      -1.09353  -0.00010   0.00789   0.00745   0.01534  -1.07819
         Item               Value     Threshold  Converged?
 Maximum Force            0.003056     0.000450     NO 
 RMS     Force            0.000304     0.000300     NO 
 Maximum Displacement     0.114252     0.001800     NO 
 RMS     Displacement     0.023406     0.001200     NO 
 Predicted change in Energy=-1.378462D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.422474   -2.867755   -3.033226
      2          6           0       -3.690807   -1.557697   -3.428886
      3          6           0       -2.364053   -1.377396   -2.744119
      4          6           0       -1.904123   -0.431683   -1.838035
      5          7           0       -1.283613   -2.253783   -2.929238
      6          6           0       -0.232646   -1.822490   -2.150986
      7          7           0       -0.576968   -0.716630   -1.477467
      8          6           0       -5.318588   -0.555903    0.054670
      9          6           0       -5.807526    0.597711    0.957101
     10          6           0       -5.067919    1.932374    0.686081
     11          6           0       -3.576883    1.795333    0.953637
     12          8           0       -3.132326    1.325521    2.045377
     13          8           0       -2.757651    2.158503   -0.052671
     14          6           0       -2.412397   -3.455929    3.641931
     15          6           0       -1.046344   -3.085759    4.260314
     16          6           0       -0.223198   -2.174575    3.386904
     17          6           0       -0.337626   -1.785006    2.061341
     18          7           0        0.911382   -1.493671    3.861987
     19          6           0        1.434349   -0.727023    2.849781
     20          7           0        0.696309   -0.889072    1.743654
     21          6           0        4.322168   -4.508686   -1.041528
     22          6           0        4.949159   -3.173671   -1.499888
     23          6           0        4.001279   -2.013317   -1.354317
     24          6           0        2.945055   -1.781643   -0.485751
     25          7           0        4.058867   -0.865194   -2.161084
     26          6           0        3.061518   -0.000918   -1.782117
     27          7           0        2.372536   -0.536913   -0.767459
     28          1           0       -5.386691   -2.935370   -3.550681
     29          1           0       -4.610247   -2.898167   -1.954136
     30          1           0       -3.839422   -3.758941   -3.303475
     31          1           0       -4.321361   -0.699700   -3.171668
     32          1           0       -3.559293   -1.529961   -4.521006
     33          1           0       -2.429330    0.415285   -1.424368
     34          1           0       -1.281567   -3.066260   -3.531901
     35          1           0        0.723449   -2.317740   -2.109888
     36          1           0       -4.257554   -0.772366    0.231055
     37          1           0       -5.447304   -0.304706   -1.007696
     38          1           0       -5.888770   -1.472693    0.255051
     39          1           0       -6.884194    0.755917    0.804647
     40          1           0       -5.661913    0.327124    2.010205
     41          1           0       -5.216754    2.263491   -0.347352
     42          1           0       -5.467475    2.707748    1.354352
     43          1           0       -3.015315   -2.559407    3.456638
     44          1           0       -2.969157   -4.109242    4.322892
     45          1           0       -2.287440   -3.991832    2.692531
     46          1           0       -1.214855   -2.596456    5.231216
     47          1           0       -0.482022   -4.007245    4.470420
     48          1           0       -1.090294   -2.055405    1.340032
     49          1           0        1.268827   -1.540770    4.807847
     50          1           0        2.282432   -0.066419    2.930050
     51          1           0        4.035951   -4.471617    0.016600
     52          1           0        3.429506   -4.750421   -1.630844
     53          1           0        5.041278   -5.326990   -1.159854
     54          1           0        5.264791   -3.260976   -2.549694
     55          1           0        5.862659   -2.985098   -0.916978
     56          1           0        2.563047   -2.407520    0.302396
     57          1           0        4.717083   -0.709934   -2.914417
     58          1           0        2.843740    0.952083   -2.234477
     59          8           0       -0.646092    1.402230    0.792203
     60          1           0       -1.035351    1.111011    1.648795
     61          1           0       -1.640011    1.851549    0.254693
     62          6           0        3.371616    2.655124    1.167305
     63          8           0        2.726620    1.640952    1.556574
     64          7           0        2.742757    3.745418    0.616926
     65          6           0        1.287130    3.835965    0.502673
     66          6           0        0.740955    3.248262   -0.805705
     67          8           0        1.170761    2.128590   -1.247203
     68          7           0       -0.237948    3.949733   -1.417833
     69          1           0        0.830349    3.228926    1.293422
     70          1           0        0.977332    4.879172    0.632438
     71          1           0        3.305601    4.515078    0.275919
     72          1           0       -0.557157    4.808329   -0.981023
     73          6           0       -1.027834    3.443883   -2.554626
     74          1           0       -1.053737    4.189498   -3.356835
     75          1           0       -0.558074    2.529656   -2.921933
     76          1           0       -2.043871    3.214804   -2.214875
     77          6           0        4.882449    2.745393    1.302831
     78          1           0        5.146321    2.782618    2.366406
     79          1           0        5.335802    1.840889    0.884608
     80          1           0        5.309779    3.623587    0.807403
     81         29           0        0.765789    0.316045    0.060018
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0977339      0.0718764      0.0660477
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5189.1472329303 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34102 LenP2D=  124039.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.43D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987    0.004056   -0.001308    0.002928 Ang=   0.59 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47797212     A.U. after   19 cycles
            NFock= 19  Conv=0.21D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34102 LenP2D=  124039.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000122159    0.000041886   -0.000006510
      3        6          -0.000132057    0.000066987   -0.000195324
      4        6          -0.000020990   -0.000660303   -0.000444213
      5        7           0.000217172   -0.000080406   -0.000098617
      6        6          -0.000351125   -0.000419256    0.000791517
      7        7           0.002320129    0.001243906   -0.002030772
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000015485   -0.000141328   -0.000015777
     10        6          -0.000192924    0.000202711    0.000150204
     11        6           0.000122751    0.000378921   -0.000970412
     12        8          -0.000742991   -0.000337615    0.000580611
     13        8          -0.001090540   -0.000579624    0.000236071
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000051851    0.000032858   -0.000056248
     16        6          -0.000023208    0.000068346    0.000214175
     17        6           0.000126112   -0.000073680   -0.000137081
     18        7           0.000224968    0.000349161   -0.000039471
     19        6           0.000171411    0.000286338    0.000132605
     20        7          -0.000680653   -0.000029773    0.000205005
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000031809   -0.000004477    0.000011957
     23        6          -0.000070643    0.000059041   -0.000544192
     24        6          -0.000771380    0.000709605    0.000080282
     25        7           0.000115379    0.000301235    0.000464501
     26        6          -0.000707502    0.000235026   -0.000068119
     27        7           0.001029142   -0.002217281   -0.000185820
     28        1          -0.000016072   -0.000040953   -0.000008814
     29        1           0.000007990   -0.000005006   -0.000051403
     30        1          -0.000044579   -0.000093347   -0.000023569
     31        1           0.000061770   -0.000002335    0.000055707
     32        1           0.000021143    0.000043454    0.000025190
     33        1           0.000073592   -0.000113716    0.000448619
     34        1           0.000011777    0.000071883   -0.000011712
     35        1          -0.000062761    0.000081483   -0.000102154
     36        1           0.000000730    0.000064370    0.000015962
     37        1          -0.000010675   -0.000007802   -0.000042995
     38        1           0.000048834    0.000039328    0.000047456
     39        1           0.000027038    0.000036436   -0.000019476
     40        1          -0.000042943    0.000024064    0.000009518
     41        1           0.000000281   -0.000055270   -0.000006796
     42        1           0.000060145   -0.000072811    0.000012760
     43        1          -0.000038069    0.000016209    0.000031632
     44        1          -0.000013163   -0.000034061    0.000008887
     45        1          -0.000006844   -0.000028139    0.000029404
     46        1          -0.000055585   -0.000045995    0.000004579
     47        1           0.000048885   -0.000022232   -0.000034296
     48        1          -0.000022019   -0.000110341   -0.000026983
     49        1          -0.000030040   -0.000040332   -0.000029196
     50        1          -0.000174844   -0.000211847   -0.000107713
     51        1          -0.000025670   -0.000014600   -0.000008786
     52        1           0.000016938    0.000026081   -0.000027517
     53        1           0.000002565   -0.000000332    0.000016234
     54        1          -0.000094231    0.000025138    0.000071137
     55        1           0.000058893   -0.000078622    0.000052316
     56        1          -0.000008325   -0.000049980   -0.000029927
     57        1           0.000001199   -0.000073292   -0.000073391
     58        1           0.000257268   -0.000007139   -0.000159439
     59        8           0.003103906    0.000511011   -0.001193737
     60        1           0.001416499   -0.000039168   -0.000738818
     61        1          -0.001162521   -0.000031971    0.001563958
     62        6          -0.000455074    0.000124786    0.000329444
     63        8           0.000480910   -0.000255159   -0.000768924
     64        7          -0.000146353    0.000431432    0.000138225
     65        6          -0.000043615    0.000122909   -0.000084704
     66        6           0.000667582   -0.000388452    0.001007051
     67        8          -0.000329283    0.000897042   -0.001554973
     68        7          -0.000024467   -0.000036041   -0.000337770
     69        1           0.000068981    0.000028632   -0.000135089
     70        1           0.000058070   -0.000034497    0.000061470
     71        1          -0.000028842   -0.000072438   -0.000220591
     72        1           0.000064652   -0.000092665    0.000073622
     73        6          -0.000208044    0.000117884    0.000066685
     74        1           0.000007238   -0.000014023   -0.000070427
     75        1           0.000003013   -0.000007038   -0.000008593
     76        1           0.000028929    0.000138332    0.000163192
     77        6           0.000154148    0.000023767    0.000042987
     78        1          -0.000037380   -0.000005484    0.000001634
     79        1           0.000001740   -0.000014286    0.000025031
     80        1           0.000037706   -0.000002075    0.000000731
     81       29          -0.003452633   -0.000199983    0.003578333
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003578333 RMS     0.000557545

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002550217 RMS     0.000268132
 Search for a local minimum.
 Step number  12 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12
 DE= -2.21D-04 DEPred=-1.38D-04 R= 1.61D+00
 TightC=F SS=  1.41D+00  RLast= 1.88D-01 DXNew= 2.0285D+00 5.6416D-01
 Trust test= 1.61D+00 RLast= 1.88D-01 DXMaxT set to 1.21D+00
 ITU=  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00101   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00314   0.00397   0.00471   0.00516   0.00527
     Eigenvalues ---    0.00573   0.00702   0.00717   0.00733   0.00857
     Eigenvalues ---    0.00955   0.01184   0.01245   0.01266   0.01355
     Eigenvalues ---    0.01363   0.01376   0.01407   0.01456   0.01488
     Eigenvalues ---    0.01536   0.01589   0.01688   0.01804   0.01827
     Eigenvalues ---    0.01839   0.01901   0.01924   0.01977   0.01998
     Eigenvalues ---    0.02087   0.02116   0.02200   0.02272   0.02275
     Eigenvalues ---    0.02300   0.02334   0.02581   0.02657   0.02782
     Eigenvalues ---    0.03011   0.03145   0.03485   0.03590   0.03601
     Eigenvalues ---    0.03826   0.04002   0.04069   0.04308   0.04643
     Eigenvalues ---    0.04870   0.05044   0.05294   0.05362   0.05379
     Eigenvalues ---    0.05380   0.05401   0.05405   0.05423   0.05485
     Eigenvalues ---    0.05510   0.05513   0.05536   0.05544   0.05611
     Eigenvalues ---    0.06488   0.06692   0.06888   0.06984   0.07381
     Eigenvalues ---    0.07418   0.07467   0.07611   0.07700   0.08292
     Eigenvalues ---    0.08903   0.09083   0.09326   0.09367   0.09456
     Eigenvalues ---    0.09497   0.09560   0.09964   0.10187   0.10550
     Eigenvalues ---    0.11437   0.11772   0.12297   0.12636   0.12855
     Eigenvalues ---    0.12945   0.13010   0.13150   0.14002   0.14259
     Eigenvalues ---    0.14828   0.15840   0.15968   0.15984   0.15989
     Eigenvalues ---    0.15990   0.15993   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16003
     Eigenvalues ---    0.16006   0.16007   0.16034   0.16036   0.16135
     Eigenvalues ---    0.16570   0.17790   0.19047   0.19910   0.21217
     Eigenvalues ---    0.21506   0.21673   0.21975   0.22146   0.22396
     Eigenvalues ---    0.22544   0.22729   0.22891   0.23097   0.23443
     Eigenvalues ---    0.23491   0.24320   0.24418   0.24599   0.24843
     Eigenvalues ---    0.24991   0.25222   0.25445   0.25625   0.27288
     Eigenvalues ---    0.27577   0.27689   0.28102   0.28110   0.28196
     Eigenvalues ---    0.28330   0.29449   0.30561   0.31431   0.31550
     Eigenvalues ---    0.31687   0.33593   0.33626   0.33640   0.33683
     Eigenvalues ---    0.33692   0.33753   0.33760   0.33766   0.33804
     Eigenvalues ---    0.33858   0.33967   0.33973   0.33981   0.34025
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34094   0.34102
     Eigenvalues ---    0.34122   0.34138   0.34165   0.34173   0.34174
     Eigenvalues ---    0.34227   0.34234   0.34259   0.34263   0.34283
     Eigenvalues ---    0.34601   0.35049   0.35083   0.35946   0.36300
     Eigenvalues ---    0.36308   0.36325   0.36338   0.36366   0.39012
     Eigenvalues ---    0.39451   0.39727   0.42383   0.42547   0.42692
     Eigenvalues ---    0.45119   0.45163   0.45232   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45699   0.45760   0.48664   0.48756
     Eigenvalues ---    0.48963   0.49127   0.49232   0.54840   0.54967
     Eigenvalues ---    0.55124   0.55606   0.55724   0.71401   0.71627
     Eigenvalues ---    0.747511000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-1.13212794D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    3.28588   -1.37143   -2.75124    1.18173    0.65506
 Iteration  1 RMS(Cart)=  0.05642214 RMS(Int)=  0.00741750
 Iteration  2 RMS(Cart)=  0.01821647 RMS(Int)=  0.00016424
 Iteration  3 RMS(Cart)=  0.00011278 RMS(Int)=  0.00015322
 Iteration  4 RMS(Cart)=  0.00000011 RMS(Int)=  0.00015322
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69437   0.00011   0.00000   0.00000   0.00000  -7.69437
    Y1        4.79987  -0.00011   0.00000   0.00000   0.00000   4.79987
    Z1        6.72641  -0.00002   0.00000   0.00000   0.00000   6.72641
    X8       -9.88380  -0.00002   0.00000   0.00000   0.00000  -9.88380
    Y8        1.69836   0.00001   0.00000   0.00000   0.00000   1.69836
    Z8        0.27729  -0.00004   0.00000   0.00000   0.00000   0.27729
   X14       -4.28474  -0.00007   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833  -0.00011   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63735   0.00020   0.00000   0.00000   0.00000  -5.63735
   X21        8.85523  -0.00010   0.00000   0.00000   0.00000   8.85523
   Y21        7.56515   0.00016   0.00000   0.00000   0.00000   7.56515
   Z21        2.81229  -0.00006   0.00000   0.00000   0.00000   2.81229
    R1        2.93251   0.00004   0.00283   0.00010   0.00273   2.93524
    R2        2.07186   0.00001   0.00014   0.00005   0.00023   2.07209
    R3        2.07062   0.00005   0.00001   0.00001   0.00016   2.07079
    R4        2.07629  -0.00010  -0.00035  -0.00029  -0.00071   2.07558
    R5        2.84194  -0.00003   0.00078  -0.00017   0.00057   2.84252
    R6        2.07002  -0.00006   0.00027   0.00011   0.00039   2.07041
    R7        2.07938   0.00002  -0.00001  -0.00006  -0.00007   2.07931
    R8        2.62318  -0.00002   0.00080  -0.00002   0.00088   2.62406
    R9        2.65214   0.00006  -0.00023   0.00040   0.00009   2.65223
   R10        2.65407   0.00007  -0.00020   0.00002  -0.00012   2.65395
   R11        2.03908  -0.00019  -0.00126  -0.00010  -0.00136   2.03772
   R12        2.60222  -0.00023   0.00019  -0.00006   0.00001   2.60222
   R13        1.91164   0.00004   0.00020   0.00008   0.00028   1.91192
   R14        2.53189   0.00001  -0.00040  -0.00007  -0.00047   2.53142
   R15        2.03624  -0.00002  -0.00010   0.00001  -0.00009   2.03615
   R16        4.32300  -0.00229  -0.00922  -0.01319  -0.02239   4.30061
   R17        2.91794   0.00012  -0.00036   0.00011  -0.00024   2.91770
   R18        2.07333   0.00001  -0.00007   0.00024   0.00019   2.07353
   R19        2.07723  -0.00004  -0.00007  -0.00012  -0.00016   2.07707
   R20        2.07506   0.00001  -0.00003   0.00001  -0.00007   2.07498
   R21        2.92865  -0.00002  -0.00121   0.00058  -0.00058   2.92807
   R22        2.07654  -0.00003  -0.00048  -0.00005  -0.00053   2.07601
   R23        2.07306   0.00000  -0.00011   0.00000  -0.00011   2.07295
   R24        2.87435   0.00010  -0.00230  -0.00050  -0.00277   2.87158
   R25        2.06990   0.00002  -0.00010  -0.00018  -0.00028   2.06962
   R26        2.07650   0.00001   0.00013  -0.00036  -0.00023   2.07626
   R27        2.39798  -0.00047  -0.00588  -0.00296  -0.00893   2.38905
   R28        2.54636   0.00026   0.00742   0.00401   0.01141   2.55777
   R29        4.05327   0.00075   0.05473   0.03379   0.08849   4.14176
   R30        2.26595   0.00101  -0.07027  -0.03801  -0.10820   2.15775
   R31        2.91871  -0.00006  -0.00013   0.00007  -0.00020   2.91851
   R32        2.07147   0.00001  -0.00019  -0.00001  -0.00021   2.07126
   R33        2.07053  -0.00002   0.00003  -0.00004  -0.00010   2.07043
   R34        2.07368   0.00002  -0.00007   0.00007   0.00016   2.07384
   R35        2.84758   0.00014   0.00061   0.00007   0.00076   2.84834
   R36        2.07910   0.00002  -0.00002  -0.00004  -0.00006   2.07904
   R37        2.08019   0.00001   0.00006  -0.00003   0.00003   2.08023
   R38        2.61983   0.00018  -0.00033   0.00018   0.00008   2.61991
   R39        2.65680  -0.00005  -0.00017  -0.00018  -0.00047   2.65633
   R40        2.65414   0.00006  -0.00043  -0.00007  -0.00031   2.65383
   R41        2.03522  -0.00002  -0.00007   0.00002  -0.00005   2.03517
   R42        2.59506   0.00002  -0.00066  -0.00018  -0.00099   2.59407
   R43        1.91286   0.00001   0.00005   0.00003   0.00008   1.91294
   R44        2.53144   0.00008   0.00090   0.00045   0.00138   2.53282
   R45        2.03712   0.00003   0.00051   0.00037   0.00088   2.03800
   R46        3.91487   0.00020  -0.04680  -0.00146  -0.04813   3.86673
   R47        2.91868  -0.00017  -0.00118  -0.00008  -0.00122   2.91746
   R48        2.07262   0.00001  -0.00001   0.00005   0.00008   2.07269
   R49        2.07231  -0.00003  -0.00008  -0.00008  -0.00026   2.07205
   R50        2.07073   0.00001   0.00000   0.00006   0.00009   2.07082
   R51        2.84471  -0.00005  -0.00035   0.00066   0.00027   2.84498
   R52        2.07813   0.00003   0.00013  -0.00003   0.00009   2.07822
   R53        2.07855   0.00003   0.00008   0.00004   0.00012   2.07867
   R54        2.62100   0.00003   0.00049   0.00063   0.00111   2.62210
   R55        2.65395   0.00006  -0.00093  -0.00022  -0.00113   2.65283
   R56        2.64325   0.00020   0.00106   0.00095   0.00196   2.64521
   R57        2.03427  -0.00002   0.00038  -0.00014   0.00024   2.03450
   R58        2.59471   0.00015   0.00120   0.00034   0.00155   2.59626
   R59        1.91308  -0.00002  -0.00018  -0.00002  -0.00020   1.91288
   R60        2.52935  -0.00052  -0.00098  -0.00067  -0.00166   2.52769
   R61        2.03553  -0.00010  -0.00120  -0.00028  -0.00149   2.03405
   R62        3.77657  -0.00058   0.01282   0.00510   0.01788   3.79445
   R63        1.86124   0.00015  -0.00066  -0.00096  -0.00155   1.85969
   R64        2.29793   0.00255   0.08442   0.04693   0.13144   2.42937
   R65        3.63953  -0.00108  -0.01275  -0.00397  -0.01671   3.62281
   R66        2.38742  -0.00035  -0.00216  -0.00108  -0.00309   2.38432
   R67        2.59596  -0.00026   0.00172   0.00078   0.00270   2.59866
   R68        2.87160   0.00014   0.00103   0.00052   0.00155   2.87314
   R69        5.29121   0.00045   0.23241   0.13414   0.36642   5.65762
   R70        2.76450  -0.00028  -0.00114  -0.00044  -0.00152   2.76298
   R71        1.91363   0.00001   0.00017  -0.00002   0.00015   1.91378
   R72        2.90032   0.00001  -0.00052  -0.00037  -0.00069   2.89963
   R73        2.07219   0.00007  -0.00044  -0.00016  -0.00061   2.07158
   R74        2.07103  -0.00001   0.00039   0.00015   0.00055   2.07158
   R75        2.41510  -0.00049   0.00121   0.00029   0.00151   2.41660
   R76        2.55289  -0.00001  -0.00115   0.00017  -0.00097   2.55191
   R77        4.29186  -0.00111  -0.06253  -0.02283  -0.08558   4.20629
   R78        1.91776   0.00000   0.00025  -0.00004   0.00021   1.91796
   R79        2.78509   0.00026   0.00091  -0.00003   0.00088   2.78597
   R80        2.07022  -0.00003   0.00004   0.00006   0.00011   2.07033
   R81        2.06266  -0.00001  -0.00013  -0.00018  -0.00031   2.06235
   R82        2.07030  -0.00002  -0.00071   0.00015  -0.00056   2.06974
   R83        2.07199  -0.00001  -0.00005  -0.00005  -0.00010   2.07189
   R84        2.06885   0.00000   0.00001  -0.00001   0.00001   2.06886
   R85        2.06947   0.00002   0.00011   0.00007   0.00018   2.06965
    A1        1.92451  -0.00004  -0.00039  -0.00046  -0.00081   1.92370
    A2        1.93406  -0.00002  -0.00130  -0.00023  -0.00154   1.93252
    A3        1.95178  -0.00002  -0.00071  -0.00056  -0.00117   1.95061
    A4        1.88849   0.00002   0.00072   0.00024   0.00084   1.88933
    A5        1.87610   0.00004   0.00191   0.00077   0.00269   1.87879
    A6        1.88668   0.00003  -0.00008   0.00031   0.00018   1.88686
    A7        1.98348   0.00022   0.00192   0.00055   0.00246   1.98595
    A8        1.90706  -0.00009  -0.00069  -0.00008  -0.00068   1.90638
    A9        1.90783  -0.00002  -0.00109  -0.00043  -0.00161   1.90622
   A10        1.88284  -0.00008   0.00065   0.00015   0.00080   1.88365
   A11        1.92139  -0.00006  -0.00053  -0.00029  -0.00082   1.92058
   A12        1.85679   0.00003  -0.00038   0.00008  -0.00030   1.85649
   A13        2.30662  -0.00010   0.00154  -0.00020   0.00150   2.30812
   A14        2.14628   0.00006  -0.00064   0.00042  -0.00043   2.14585
   A15        1.83015   0.00004  -0.00100  -0.00022  -0.00117   1.82897
   A16        1.92031  -0.00008   0.00095  -0.00003   0.00084   1.92116
   A17        2.24430  -0.00016  -0.00026  -0.00065  -0.00092   2.24338
   A18        2.11855   0.00024  -0.00065   0.00072   0.00006   2.11861
   A19        1.89381  -0.00001   0.00033   0.00023   0.00056   1.89437
   A20        2.19158   0.00003  -0.00022  -0.00009  -0.00030   2.19129
   A21        2.19779  -0.00002  -0.00013  -0.00013  -0.00026   2.19753
   A22        1.92461   0.00006   0.00047  -0.00029   0.00026   1.92487
   A23        2.15892  -0.00001   0.00032   0.00050   0.00078   2.15970
   A24        2.19964  -0.00005  -0.00077  -0.00022  -0.00103   2.19861
   A25        1.85589  -0.00001  -0.00076   0.00029  -0.00051   1.85538
   A26        2.25959  -0.00099  -0.00412  -0.00423  -0.00793   2.25166
   A27        2.16470   0.00100   0.00268   0.00305   0.00523   2.16993
   A28        1.93870   0.00006   0.00114   0.00053   0.00165   1.94036
   A29        1.93588  -0.00007  -0.00081  -0.00024  -0.00107   1.93481
   A30        1.93125   0.00010   0.00077   0.00031   0.00110   1.93234
   A31        1.88989   0.00000   0.00039  -0.00078  -0.00042   1.88946
   A32        1.88399  -0.00008  -0.00143  -0.00011  -0.00152   1.88247
   A33        1.88216  -0.00002  -0.00010   0.00026   0.00018   1.88234
   A34        1.97152  -0.00009  -0.00415   0.00026  -0.00377   1.96776
   A35        1.91424   0.00002   0.00040   0.00022   0.00057   1.91481
   A36        1.91212   0.00002   0.00092   0.00014   0.00103   1.91315
   A37        1.89584   0.00004  -0.00021   0.00030   0.00005   1.89589
   A38        1.89331   0.00006   0.00271  -0.00031   0.00238   1.89569
   A39        1.87418  -0.00003   0.00056  -0.00066  -0.00009   1.87409
   A40        1.93850  -0.00006  -0.00163  -0.00052  -0.00208   1.93641
   A41        1.93958   0.00000  -0.00065  -0.00029  -0.00094   1.93865
   A42        1.90478   0.00013   0.00399  -0.00029   0.00365   1.90843
   A43        1.90329   0.00001  -0.00144   0.00098  -0.00048   1.90281
   A44        1.88919  -0.00004   0.00103  -0.00086   0.00015   1.88934
   A45        1.88712  -0.00004  -0.00125   0.00101  -0.00024   1.88688
   A46        2.12718   0.00002   0.00812   0.00298   0.01109   2.13827
   A47        2.02677  -0.00029  -0.00825  -0.00340  -0.01157   2.01520
   A48        2.12858   0.00026   0.00032  -0.00019   0.00002   2.12860
   A49        1.79308   0.00073  -0.00778  -0.00170  -0.00955   1.78353
   A50        1.88205  -0.00028   0.01132   0.00461   0.01599   1.89804
   A51        1.93706   0.00006   0.00070   0.00015   0.00090   1.93796
   A52        1.92144   0.00002  -0.00054   0.00024  -0.00021   1.92123
   A53        1.94199   0.00000  -0.00015   0.00007  -0.00013   1.94186
   A54        1.88939  -0.00004   0.00052   0.00007   0.00065   1.89004
   A55        1.89210  -0.00004  -0.00034  -0.00043  -0.00088   1.89122
   A56        1.88008   0.00000  -0.00019  -0.00012  -0.00036   1.87972
   A57        1.97796   0.00027   0.00094   0.00007   0.00129   1.97925
   A58        1.90122  -0.00010   0.00033   0.00027   0.00043   1.90165
   A59        1.90626  -0.00004  -0.00066   0.00001  -0.00067   1.90559
   A60        1.90312  -0.00008  -0.00004  -0.00003  -0.00014   1.90298
   A61        1.91429  -0.00011  -0.00064  -0.00027  -0.00098   1.91331
   A62        1.85707   0.00004   0.00002  -0.00005   0.00000   1.85707
   A63        2.31724   0.00042   0.00029   0.00031   0.00097   2.31821
   A64        2.13865  -0.00039  -0.00052  -0.00020  -0.00109   2.13757
   A65        1.82721  -0.00003   0.00027  -0.00009   0.00017   1.82738
   A66        1.91215   0.00008  -0.00080   0.00021  -0.00063   1.91152
   A67        2.24915   0.00002   0.00094   0.00010   0.00106   2.25020
   A68        2.12132  -0.00010  -0.00025  -0.00024  -0.00047   2.12085
   A69        1.90565  -0.00003   0.00077   0.00006   0.00085   1.90650
   A70        2.18731   0.00002   0.00004   0.00011   0.00013   2.18744
   A71        2.18983   0.00001  -0.00086  -0.00032  -0.00119   2.18864
   A72        1.90846   0.00016  -0.00137   0.00012  -0.00107   1.90739
   A73        2.19794  -0.00006   0.00352   0.00037   0.00381   2.20174
   A74        2.17615  -0.00009  -0.00214  -0.00045  -0.00267   2.17348
   A75        1.87128  -0.00017   0.00114  -0.00034   0.00064   1.87191
   A76        2.18902   0.00034   0.00200   0.00185   0.00411   2.19313
   A77        2.19225  -0.00014   0.00296   0.00057   0.00276   2.19501
   A78        1.94232  -0.00002  -0.00072   0.00008  -0.00068   1.94164
   A79        1.94068   0.00005   0.00038   0.00002   0.00044   1.94112
   A80        1.92521  -0.00001  -0.00001   0.00017   0.00013   1.92534
   A81        1.88965  -0.00002  -0.00033  -0.00025  -0.00053   1.88912
   A82        1.87619   0.00002   0.00057  -0.00001   0.00051   1.87670
   A83        1.88762  -0.00002   0.00014  -0.00003   0.00015   1.88777
   A84        1.96271   0.00011   0.00177   0.00157   0.00322   1.96593
   A85        1.90837  -0.00004  -0.00024  -0.00049  -0.00075   1.90762
   A86        1.90505   0.00001  -0.00005  -0.00012  -0.00007   1.90498
   A87        1.91159  -0.00006  -0.00060  -0.00078  -0.00134   1.91025
   A88        1.91724  -0.00004  -0.00113   0.00004  -0.00107   1.91617
   A89        1.85579   0.00002   0.00016  -0.00033  -0.00018   1.85561
   A90        2.30343   0.00047   0.00364   0.00248   0.00609   2.30952
   A91        2.15170  -0.00053  -0.00365  -0.00220  -0.00581   2.14589
   A92        1.82804   0.00006  -0.00005  -0.00026  -0.00030   1.82774
   A93        1.91158  -0.00031  -0.00016   0.00055   0.00030   1.91188
   A94        2.25444   0.00020   0.00029  -0.00017   0.00013   2.25456
   A95        2.11717   0.00011  -0.00013  -0.00035  -0.00047   2.11670
   A96        1.90313   0.00001   0.00025  -0.00020   0.00002   1.90315
   A97        2.18892   0.00005  -0.00001   0.00010   0.00007   2.18899
   A98        2.19090  -0.00006  -0.00020   0.00032   0.00010   2.19100
   A99        1.90823  -0.00013  -0.00008   0.00108   0.00095   1.90918
   A100       2.19919  -0.00004  -0.00227  -0.00076  -0.00301   2.19618
   A101       2.17557   0.00018   0.00238  -0.00021   0.00218   2.17775
   A102       1.87375   0.00036   0.00001  -0.00099  -0.00092   1.87283
   A103       2.24657  -0.00103  -0.00939  -0.00185  -0.01112   2.23545
   A104       2.16135   0.00066   0.00813   0.00260   0.01088   2.17223
   A105       1.74229   0.00030  -0.01432  -0.00594  -0.02010   1.72219
   A106       2.04160  -0.00013  -0.00432  -0.00059  -0.00501   2.03659
   A107       2.26469  -0.00029   0.01408   0.00500   0.01891   2.28360
   A108       2.11486  -0.00030   0.00308  -0.00245   0.00093   2.11579
   A109       2.12570   0.00026   0.00133   0.00048   0.00211   2.12781
   A110       2.12681  -0.00016   0.00053   0.00037   0.00075   2.12756
   A111       2.03055  -0.00010  -0.00189  -0.00084  -0.00288   2.02767
   A112       2.18058  -0.00046  -0.04098  -0.02297  -0.06360   2.11698
   A113       2.13639   0.00029   0.00383   0.00061   0.00464   2.14102
   A114       2.07568  -0.00014  -0.00213  -0.00041  -0.00264   2.07304
   A115       2.07111  -0.00016  -0.00177  -0.00019  -0.00204   2.06907
   A116       1.97901  -0.00016   0.00213   0.00086   0.00330   1.98231
   A117       1.90065  -0.00002   0.00005  -0.00039  -0.00051   1.90014
   A118       1.90809   0.00000  -0.00070   0.00068   0.00000   1.90809
   A119       1.82815   0.00010  -0.00052  -0.00038  -0.00078   1.82737
   A120       1.94426   0.00008  -0.00080  -0.00080  -0.00188   1.94238
   A121       1.90055   0.00001  -0.00021  -0.00006  -0.00025   1.90031
   A122       2.10633  -0.00020  -0.00120   0.00004  -0.00072   2.10561
   A123       2.03231   0.00027   0.00146   0.00047   0.00174   2.03405
   A124       2.14370  -0.00008  -0.00034  -0.00021  -0.00072   2.14298
   A125       2.02683   0.00071   0.00229   0.00362   0.00614   2.03297
   A126       2.06258   0.00017   0.00039   0.00054   0.00090   2.06349
   A127       2.16475  -0.00031   0.00087  -0.00039   0.00044   2.16519
   A128       2.04183   0.00014   0.00032   0.00061   0.00090   2.04273
   A129       1.92185  -0.00012   0.00064   0.00030   0.00094   1.92279
   A130       1.89271  -0.00006  -0.00086  -0.00053  -0.00138   1.89133
   A131       1.90669   0.00028   0.00081   0.00146   0.00228   1.90897
   A132       1.91115   0.00003  -0.00113   0.00067  -0.00046   1.91069
   A133       1.92567  -0.00002   0.00101  -0.00184  -0.00083   1.92485
   A134       1.90536  -0.00012  -0.00052  -0.00005  -0.00056   1.90480
   A135       1.90477  -0.00006  -0.00089  -0.00046  -0.00135   1.90342
   A136       1.90558   0.00000  -0.00005   0.00025   0.00020   1.90578
   A137       1.97714   0.00006   0.00070   0.00038   0.00108   1.97822
   A138       1.87439   0.00003  -0.00018  -0.00013  -0.00032   1.87407
   A139       1.89410   0.00000   0.00044   0.00012   0.00056   1.89466
   A140       1.90512  -0.00003  -0.00006  -0.00017  -0.00024   1.90488
   A141       1.83788  -0.00042   0.02122   0.00788   0.02933   1.86721
   A142       1.57176  -0.00026   0.00847   0.00507   0.01325   1.58501
   A143       1.65068   0.00099   0.01298   0.00626   0.01918   1.66986
   A144       1.64896   0.00043   0.01094   0.00973   0.02061   1.66957
   A145       1.68624   0.00028  -0.00701  -0.00189  -0.00918   1.67706
   A146       1.56532  -0.00028   0.01272   0.00270   0.01434   1.57966
   A147       1.43474   0.00004  -0.01857  -0.01018  -0.02882   1.40593
   A148       1.43057  -0.00022  -0.02477  -0.00979  -0.03447   1.39610
   A149       1.52973  -0.00029  -0.01848  -0.00527  -0.02402   1.50570
   A150       1.61413  -0.00047   0.00159  -0.00176  -0.00011   1.61402
   A151       1.47007   0.00006   0.00217  -0.00114   0.00064   1.47071
   A152       1.37467  -0.00001  -0.01413  -0.00738  -0.02205   1.35262
   A153       3.16589   0.00050   0.00747   0.00653   0.01351   3.17940
   A154       3.27263  -0.00038   0.00265  -0.00229   0.00051   3.27314
   A155       3.48685   0.00002   0.03216   0.01761   0.04994   3.53678
   A156       3.22244   0.00073   0.02145   0.01133   0.03243   3.25487
   A157       3.38988   0.00058  -0.00801  -0.00818  -0.01621   3.37367
   A158       3.01578  -0.00051  -0.01737  -0.00534  -0.02285   2.99293
   A159       3.06274   0.00011   0.02182   0.00520   0.02735   3.09009
   A160       3.27777   0.00015   0.01410   0.00490   0.01901   3.29678
    D1        3.12647  -0.00004  -0.00125  -0.00254  -0.00382   3.12264
    D2        1.02273  -0.00001  -0.00286  -0.00304  -0.00600   1.01673
    D3       -1.00272   0.00001  -0.00140  -0.00285  -0.00436  -1.00708
    D4        1.03599  -0.00004  -0.00106  -0.00239  -0.00336   1.03263
    D5       -1.06775  -0.00001  -0.00267  -0.00289  -0.00553  -1.07328
    D6       -3.09319   0.00002  -0.00121  -0.00270  -0.00389  -3.09709
    D7       -1.07031  -0.00004   0.00042  -0.00225  -0.00174  -1.07205
    D8        3.10914  -0.00001  -0.00119  -0.00274  -0.00392   3.10522
    D9        1.08369   0.00002   0.00027  -0.00256  -0.00227   1.08142
   D10       -2.02142   0.00009   0.04882   0.01779   0.06642  -1.95500
   D11        1.09962   0.00018   0.04136   0.01822   0.05946   1.15909
   D12        0.09590   0.00005   0.04964   0.01814   0.06772   0.16362
   D13       -3.06624   0.00015   0.04218   0.01858   0.06076  -3.00547
   D14        2.11518   0.00000   0.04927   0.01817   0.06737   2.18255
   D15       -1.04696   0.00010   0.04181   0.01861   0.06042  -0.98654
   D16        3.12559  -0.00003  -0.00651   0.00444  -0.00194   3.12365
   D17       -0.00948  -0.00010  -0.01585  -0.00136  -0.01732  -0.02680
   D18        0.00183  -0.00012  -0.00004   0.00406   0.00409   0.00592
   D19       -3.13324  -0.00019  -0.00938  -0.00175  -0.01128   3.13866
   D20       -3.12608  -0.00010   0.00637  -0.00300   0.00329  -3.12279
   D21        0.01280  -0.00006   0.00617   0.00009   0.00617   0.01897
   D22       -0.00024  -0.00002   0.00067  -0.00267  -0.00200  -0.00225
   D23        3.13863   0.00001   0.00048   0.00042   0.00088   3.13951
   D24       -0.00276   0.00022  -0.00062  -0.00395  -0.00469  -0.00745
   D25       -3.06234   0.00001   0.02323   0.00799   0.03057  -3.03178
   D26        3.13286   0.00028   0.00791   0.00135   0.00939  -3.14093
   D27        0.07328   0.00007   0.03176   0.01330   0.04465   0.11793
   D28       -0.00150   0.00017  -0.00111   0.00030  -0.00088  -0.00238
   D29       -3.13795  -0.00006  -0.00610   0.00075  -0.00543   3.13980
   D30       -3.14037   0.00013  -0.00091  -0.00281  -0.00377   3.13905
   D31        0.00637  -0.00010  -0.00591  -0.00236  -0.00833  -0.00196
   D32        0.00258  -0.00023   0.00105   0.00219   0.00335   0.00594
   D33        3.06779  -0.00016  -0.02094  -0.00936  -0.03057   3.03722
   D34        3.13888   0.00000   0.00619   0.00173   0.00804  -3.13626
   D35       -0.07909   0.00008  -0.01580  -0.00982  -0.02588  -0.10498
   D36        1.74249   0.00024  -0.04000  -0.00722  -0.04690   1.69559
   D37       -2.84993   0.00044  -0.04386  -0.00751  -0.05137  -2.90129
   D38        0.15548   0.00029  -0.05795  -0.01241  -0.07038   0.08511
   D39       -1.32025   0.00013  -0.06182  -0.01242  -0.07426  -1.39451
   D40       -1.30411   0.00007  -0.01249   0.00682  -0.00550  -1.30960
   D41        0.38666   0.00027  -0.01634   0.00653  -0.00996   0.37670
   D42       -2.89111   0.00012  -0.03044   0.00163  -0.02897  -2.92008
   D43        1.91634  -0.00004  -0.03431   0.00162  -0.03285   1.88349
   D44        1.08151   0.00001   0.01442  -0.00206   0.01233   1.09384
   D45       -3.08421   0.00001   0.01162  -0.00134   0.01026  -3.07395
   D46       -1.03121  -0.00001   0.01308  -0.00194   0.01109  -1.02011
   D47       -1.02127   0.00001   0.01371  -0.00126   0.01247  -1.00880
   D48        1.09618   0.00001   0.01091  -0.00055   0.01041   1.10659
   D49       -3.13399  -0.00001   0.01237  -0.00115   0.01124  -3.12276
   D50       -3.10940   0.00002   0.01387  -0.00164   0.01223  -3.09717
   D51       -0.99194   0.00001   0.01107  -0.00092   0.01017  -0.98178
   D52        1.06106  -0.00001   0.01253  -0.00152   0.01100   1.07206
   D53       -1.06655   0.00001   0.00373   0.00473   0.00845  -1.05810
   D54        1.05563  -0.00002   0.00032   0.00543   0.00576   1.06139
   D55        3.13518   0.00001   0.00092   0.00630   0.00722  -3.14078
   D56        3.08879   0.00002   0.00612   0.00407   0.01017   3.09896
   D57       -1.07221  -0.00001   0.00271   0.00477   0.00748  -1.06473
   D58        1.00734   0.00002   0.00331   0.00564   0.00894   1.01628
   D59        1.05681   0.00001   0.00410   0.00487   0.00896   1.06576
   D60       -3.10420  -0.00002   0.00069   0.00556   0.00627  -3.09793
   D61       -1.02464   0.00001   0.00129   0.00643   0.00773  -1.01692
   D62       -0.90100  -0.00003  -0.01950   0.00149  -0.01797  -0.91896
   D63        2.20223  -0.00013  -0.01370  -0.01588  -0.02951   2.17272
   D64       -3.04426   0.00000  -0.01663   0.00154  -0.01510  -3.05936
   D65        0.05897  -0.00010  -0.01083  -0.01584  -0.02664   0.03233
   D66        1.18976   0.00006  -0.01492   0.00028  -0.01464   1.17513
   D67       -1.99019  -0.00003  -0.00912  -0.01710  -0.02618  -2.01637
   D68        2.98724  -0.00010  -0.00162  -0.00920  -0.01055   2.97670
   D69       -0.11375   0.00001  -0.00757   0.00925   0.00197  -0.11178
   D70       -3.00723   0.00021   0.00862   0.01050   0.01944  -2.98779
   D71        0.09596   0.00011   0.01469  -0.00681   0.00823   0.10419
   D72        0.05345  -0.00012  -0.00849  -0.00685  -0.01530   0.03815
   D73       -0.06106  -0.00003  -0.01596   0.00236  -0.01321  -0.07427
   D74        2.25296  -0.00025  -0.02415   0.00324  -0.02097   2.23199
   D75       -1.04015   0.00001   0.00084  -0.00082   0.00016  -1.03999
   D76        1.08162   0.00001   0.00166  -0.00062   0.00116   1.08278
   D77        3.10326  -0.00001   0.00150  -0.00052   0.00103   3.10429
   D78       -3.13168   0.00001   0.00010  -0.00116  -0.00109  -3.13277
   D79       -1.00991   0.00001   0.00092  -0.00096  -0.00009  -1.01000
   D80        1.01174  -0.00001   0.00076  -0.00087  -0.00022   1.01151
   D81        1.06845  -0.00001   0.00079  -0.00122  -0.00043   1.06802
   D82       -3.09296   0.00000   0.00160  -0.00101   0.00057  -3.09239
   D83       -1.07132  -0.00002   0.00144  -0.00092   0.00044  -1.07088
   D84       -0.22322   0.00003  -0.02721  -0.01002  -0.03733  -0.26055
   D85        2.90267   0.00000  -0.02208  -0.00827  -0.03050   2.87217
   D86       -2.34392   0.00003  -0.02823  -0.01039  -0.03865  -2.38258
   D87        0.78196   0.00001  -0.02311  -0.00864  -0.03182   0.75014
   D88        1.91209   0.00009  -0.02788  -0.01016  -0.03802   1.87407
   D89       -1.24521   0.00006  -0.02275  -0.00842  -0.03119  -1.27639
   D90        3.12429  -0.00002   0.00367   0.00200   0.00561   3.12991
   D91        0.01899  -0.00001   0.00745  -0.00027   0.00720   0.02619
   D92       -0.00361   0.00000  -0.00079   0.00049  -0.00034  -0.00395
   D93       -3.10891   0.00001   0.00300  -0.00178   0.00125  -3.10766
   D94       -3.12302   0.00006  -0.00430   0.00192  -0.00230  -3.12532
   D95       -0.01037  -0.00004  -0.00573  -0.00347  -0.00917  -0.01955
   D96        0.00665   0.00005  -0.00039   0.00325   0.00290   0.00955
   D97        3.11930  -0.00005  -0.00182  -0.00215  -0.00398   3.11532
   D98       -0.00075  -0.00005   0.00171  -0.00410  -0.00236  -0.00311
   D99       -2.89011  -0.00011  -0.02279  -0.01250  -0.03513  -2.92523
   D100       3.10769  -0.00006  -0.00172  -0.00202  -0.00377   3.10392
   D101       0.21833  -0.00011  -0.02622  -0.01042  -0.03654   0.18179
   D102      -0.00744  -0.00008   0.00150  -0.00598  -0.00451  -0.01195
   D103       3.09721  -0.00011   0.00223  -0.00499  -0.00277   3.09444
   D104      -3.12003   0.00002   0.00292  -0.00059   0.00234  -3.11769
   D105      -0.01539  -0.00001   0.00365   0.00041   0.00408  -0.01130
   D106       0.00500   0.00008  -0.00195   0.00612   0.00418   0.00917
   D107       2.89376   0.00023   0.02242   0.01478   0.03724   2.93100
   D108      -3.10021   0.00011  -0.00280   0.00512   0.00230  -3.09791
   D109      -0.21145   0.00025   0.02157   0.01378   0.03536  -0.17609
   D110      -0.40959  -0.00042  -0.01244   0.01157  -0.00114  -0.41073
   D111      -2.01312  -0.00017  -0.02163   0.00581  -0.01594  -2.02906
   D112       1.24254   0.00052   0.00477   0.01893   0.02386   1.26639
   D113       2.85782   0.00008   0.00493   0.01690   0.02171   2.87953
   D114       3.02959  -0.00050  -0.04106   0.00172  -0.03960   2.98999
   D115       1.42605  -0.00026  -0.05025  -0.00404  -0.05439   1.37165
   D116      -1.60148   0.00044  -0.02385   0.00908  -0.01460  -1.61608
   D117       0.01381   0.00000  -0.02369   0.00706  -0.01675  -0.00294
   D118      -1.05821  -0.00001   0.00188   0.00123   0.00302  -1.05518
   D119       3.09752   0.00002   0.00162   0.00151   0.00310   3.10062
   D120       1.07410   0.00001   0.00159   0.00225   0.00378   1.07788
   D121       1.04999  -0.00002   0.00122   0.00099   0.00218   1.05217
   D122      -1.07748   0.00001   0.00097   0.00127   0.00226  -1.07521
   D123      -3.10089   0.00001   0.00093   0.00200   0.00294  -3.09796
   D124      -3.13908  -0.00002   0.00163   0.00108   0.00274  -3.13634
   D125       1.01665   0.00001   0.00138   0.00136   0.00282   1.01947
   D126      -1.00677   0.00001   0.00134   0.00209   0.00349  -1.00328
   D127       0.49041  -0.00008   0.01294   0.00326   0.01628   0.50669
   D128      -2.65843  -0.00002   0.00544   0.00735   0.01291  -2.64552
   D129       2.61604  -0.00010   0.01340   0.00315   0.01654   2.63259
   D130      -0.53280  -0.00004   0.00591   0.00724   0.01317  -0.51963
   D131      -1.63498  -0.00013   0.01260   0.00232   0.01494  -1.62004
   D132       1.49937  -0.00008   0.00510   0.00641   0.01156   1.51093
   D133      -3.13783  -0.00009  -0.00320  -0.01211  -0.01522   3.13014
   D134       0.00131  -0.00001  -0.00182  -0.00038  -0.00219  -0.00087
   D135       0.01003  -0.00013   0.00327  -0.01563  -0.01227  -0.00224
   D136      -3.13401  -0.00005   0.00465  -0.00390   0.00076  -3.13325
   D137       3.13771   0.00008   0.00245   0.00996   0.01227  -3.13321
   D138       0.01822  -0.00005   0.00048  -0.00070  -0.00028   0.01794
   D139      -0.00946   0.00012  -0.00331   0.01311   0.00972   0.00026
   D140      -3.12895  -0.00001  -0.00528   0.00245  -0.00282  -3.13177
   D141      -0.00705   0.00009  -0.00206   0.01265   0.01050   0.00346
   D142       3.07635  -0.00007  -0.01603   0.00815  -0.00792   3.06843
   D143       3.13677   0.00002  -0.00331   0.00200  -0.00132   3.13545
   D144      -0.06302  -0.00015  -0.01729  -0.00249  -0.01974  -0.08276
   D145       0.00547  -0.00007   0.00218  -0.00578  -0.00357   0.00190
   D146      -3.11572  -0.00013   0.00041  -0.01150  -0.01099  -3.12671
   D147       3.12493   0.00006   0.00415   0.00490   0.00899   3.13392
   D148       0.00374   0.00000   0.00239  -0.00083   0.00157   0.00531
   D149       0.00090  -0.00001  -0.00009  -0.00409  -0.00415  -0.00325
   D150      -3.08603   0.00021   0.01388   0.00031   0.01433  -3.07170
   D151       3.12243   0.00004   0.00158   0.00153   0.00310   3.12553
   D152       0.03550   0.00027   0.01554   0.00593   0.02158   0.05708
   D153      -1.53656   0.00049  -0.00559   0.03599   0.03035  -1.50621
   D154       0.30327   0.00005   0.01647   0.04448   0.06107   0.36434
   D155       1.71919   0.00002  -0.00469   0.03304   0.02843   1.74761
   D156       3.09763   0.00005  -0.01630   0.02645   0.01047   3.10811
   D157       1.53815   0.00028  -0.02204   0.03068   0.00848   1.54663
   D158      -2.90521  -0.00016   0.00001   0.03917   0.03921  -2.86600
   D159      -1.48929  -0.00020  -0.02115   0.02774   0.00656  -1.48273
   D160      -0.11084  -0.00017  -0.03275   0.02114  -0.01139  -0.12224
   D161       0.03102  -0.00006   0.00962  -0.00043   0.00919   0.04021
   D162      -2.49500   0.00017   0.00880  -0.00072   0.00807  -2.48693
   D163       1.77812  -0.00003   0.04123   0.02190   0.06353   1.84166
   D164      -0.06018   0.00039   0.01885   0.01367   0.03219  -0.02799
   D165      -1.49456   0.00036   0.03689   0.02372   0.06041  -1.43414
   D166      -2.86356   0.00031   0.05111   0.03103   0.08257  -2.78099
   D167      -0.53026   0.00001   0.05592   0.02717   0.08343  -0.44683
   D168      -2.36857   0.00043   0.03354   0.01894   0.05209  -2.31648
   D169       2.48024   0.00040   0.05158   0.02898   0.08031   2.56055
   D170       1.11124   0.00035   0.06580   0.03629   0.10247   1.21371
   D171       0.84800  -0.00004  -0.01233  -0.00454  -0.01683   0.83117
   D172      -2.31134  -0.00001  -0.01400  -0.00384  -0.01792  -2.32926
   D173       0.05261  -0.00003  -0.00280   0.00390   0.00089   0.05350
   D174      -3.08730  -0.00005  -0.00713  -0.00354  -0.01096  -3.09826
   D175      -3.07216  -0.00006  -0.00124   0.00323   0.00189  -3.07027
   D176       0.07112  -0.00008  -0.00557  -0.00421  -0.00996   0.06116
   D177      -1.15819  -0.00002   0.00299   0.00007   0.00311  -1.15508
   D178       0.88581  -0.00001   0.00223  -0.00022   0.00207   0.88789
   D179       3.01274  -0.00001   0.00259   0.00000   0.00264   3.01538
   D180       1.96657   0.00002   0.00143   0.00074   0.00212   1.96869
   D181      -2.27261   0.00002   0.00068   0.00046   0.00109  -2.27153
   D182      -0.14569   0.00002   0.00104   0.00068   0.00166  -0.14403
   D183       3.13613   0.00000  -0.00197  -0.00365  -0.00498   3.13115
   D184       1.42817  -0.00031  -0.00179  -0.00491  -0.00681   1.42136
   D185      -1.58772  -0.00021   0.00953  -0.00114   0.00829  -1.57943
   D186      -0.12839  -0.00006   0.01021  -0.00243   0.00749  -0.12091
   D187      -1.55504   0.00005  -0.02395  -0.02037  -0.04468  -1.59972
   D188       0.47267   0.00007  -0.02329  -0.02058  -0.04402   0.42866
   D189       2.54728   0.00007  -0.02392  -0.02048  -0.04462   2.50266
   D190       1.58487   0.00008  -0.01963  -0.01295  -0.03286   1.55201
   D191      -2.67060   0.00009  -0.01897  -0.01316  -0.03219  -2.70279
   D192      -0.59599   0.00009  -0.01960  -0.01307  -0.03280  -0.62879
   D193       0.77403   0.00015   0.01217   0.00690   0.01893   0.79296
   D194      -2.41045  -0.00009   0.01262   0.01483   0.02734  -2.38311
   D195      -1.29600   0.00021   0.01129   0.00715   0.01828  -1.27772
   D196       1.80271  -0.00003   0.01174   0.01507   0.02669   1.82940
   D197       2.93528   0.00009   0.01224   0.00784   0.01996   2.95524
   D198      -0.24920  -0.00015   0.01269   0.01576   0.02837  -0.22082
   D199       1.10563  -0.00011   0.03488   0.01667   0.05138   1.15701
   D200      -1.99026   0.00013   0.03439   0.00820   0.04237  -1.94790
   D201      -0.00833   0.00015  -0.00325   0.00300  -0.00029  -0.00862
   D202      -2.96500   0.00015  -0.01362  -0.00203  -0.01569  -2.98070
   D203       3.08937  -0.00010  -0.00284   0.01112   0.00832   3.09769
   D204       0.13270  -0.00010  -0.01321   0.00609  -0.00709   0.12561
   D205       2.02894   0.00031  -0.00049   0.00220   0.00196   2.03091
   D206      -2.68570   0.00001   0.00620   0.00648   0.01206  -2.67363
   D207       0.38555  -0.00065  -0.01264  -0.00310  -0.01549   0.37005
   D208      -1.24977  -0.00016  -0.01539  -0.00237  -0.01777  -1.26754
   D209      -2.28527   0.00000   0.04209   0.01964   0.06174  -2.22353
   D210      -0.19445  -0.00007   0.04057   0.02031   0.06088  -0.13357
   D211       1.88050  -0.00008   0.03991   0.02079   0.06070   1.94120
   D212       1.03923  -0.00001   0.03182   0.01467   0.04650   1.08573
   D213       3.13004  -0.00007   0.03030   0.01534   0.04564  -3.10750
   D214      -1.07819  -0.00009   0.02964   0.01582   0.04546  -1.03273
         Item               Value     Threshold  Converged?
 Maximum Force            0.002547     0.000450     NO 
 RMS     Force            0.000271     0.000300     YES
 Maximum Displacement     0.282286     0.001800     NO 
 RMS     Displacement     0.060914     0.001200     NO 
 Predicted change in Energy=-3.723487D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.503871   -2.911708   -2.885636
      2          6           0       -3.751391   -1.647662   -3.384218
      3          6           0       -2.412476   -1.441369   -2.730498
      4          6           0       -1.942862   -0.477127   -1.848516
      5          7           0       -1.328523   -2.312712   -2.919212
      6          6           0       -0.266519   -1.859280   -2.169027
      7          7           0       -0.605938   -0.743182   -1.510567
      8          6           0       -5.333868   -0.491195    0.136780
      9          6           0       -5.832315    0.694048    0.991550
     10          6           0       -5.094809    2.017806    0.668136
     11          6           0       -3.604556    1.888843    0.935745
     12          8           0       -3.145403    1.480364    2.040552
     13          8           0       -2.797844    2.183754   -0.110315
     14          6           0       -2.421418   -3.312604    3.781203
     15          6           0       -1.017255   -2.974599    4.328273
     16          6           0       -0.219445   -2.077835    3.416575
     17          6           0       -0.370993   -1.708954    2.088773
     18          7           0        0.932605   -1.396916    3.846730
     19          6           0        1.428486   -0.647010    2.809374
     20          7           0        0.658308   -0.824760    1.726940
     21          6           0        4.242788   -4.600972   -0.943829
     22          6           0        4.901469   -3.274045   -1.378439
     23          6           0        3.963326   -2.100943   -1.277209
     24          6           0        2.882859   -1.837570   -0.447427
     25          7           0        4.067309   -0.967025   -2.098255
     26          6           0        3.080398   -0.074312   -1.756766
     27          7           0        2.351204   -0.579958   -0.755885
     28          1           0       -5.476985   -2.994723   -3.384110
     29          1           0       -4.675381   -2.859725   -1.804577
     30          1           0       -3.941368   -3.830810   -3.098258
     31          1           0       -4.363869   -0.761262   -3.185379
     32          1           0       -3.632927   -1.704030   -4.476690
     33          1           0       -2.463981    0.377684   -1.447897
     34          1           0       -1.330533   -3.135115   -3.508510
     35          1           0        0.692680   -2.348741   -2.132497
     36          1           0       -4.275821   -0.704781    0.334017
     37          1           0       -5.447725   -0.275878   -0.935031
     38          1           0       -5.908198   -1.399942    0.360390
     39          1           0       -6.908322    0.842676    0.827270
     40          1           0       -5.691755    0.465756    2.055244
     41          1           0       -5.246019    2.307672   -0.377121
     42          1           0       -5.490748    2.820187    1.305775
     43          1           0       -3.014091   -2.403122    3.629760
     44          1           0       -2.955362   -3.957245    4.488119
     45          1           0       -2.357836   -3.846995    2.824784
     46          1           0       -1.123564   -2.486495    5.308502
     47          1           0       -0.463253   -3.909299    4.504910
     48          1           0       -1.146462   -1.984621    1.394146
     49          1           0        1.315926   -1.428506    4.783099
     50          1           0        2.280548    0.012748    2.851751
     51          1           0        3.910255   -4.556350    0.100417
     52          1           0        3.374657   -4.837046   -1.570641
     53          1           0        4.958815   -5.426325   -1.027181
     54          1           0        5.259693   -3.368155   -2.413940
     55          1           0        5.791993   -3.093290   -0.758548
     56          1           0        2.464373   -2.444127    0.337464
     57          1           0        4.753848   -0.833540   -2.830031
     58          1           0        2.904498    0.879513   -2.223512
     59          8           0       -0.650840    1.449620    0.704641
     60          1           0       -1.016061    1.222660    1.589833
     61          1           0       -1.726733    1.894129    0.159164
     62          6           0        3.490397    2.664402    1.116480
     63          8           0        2.854598    1.684839    1.594158
     64          7           0        2.851852    3.713941    0.498599
     65          6           0        1.395694    3.807621    0.405965
     66          6           0        0.820642    3.183993   -0.872645
     67          8           0        1.221394    2.038702   -1.276458
     68          7           0       -0.143237    3.886472   -1.505954
     69          1           0        0.950433    3.227829    1.222854
     70          1           0        1.092341    4.856024    0.508710
     71          1           0        3.411111    4.457382    0.098421
     72          1           0       -0.435481    4.771183   -1.103477
     73          6           0       -0.944240    3.363283   -2.627625
     74          1           0       -0.903789    4.055498   -3.475846
     75          1           0       -0.530066    2.398458   -2.925309
     76          1           0       -1.980125    3.223786   -2.300408
     77          6           0        5.004537    2.763328    1.212488
     78          1           0        5.289833    2.877413    2.264951
     79          1           0        5.449740    1.830233    0.852345
     80          1           0        5.421436    3.602461    0.645441
     81         29           0        0.719880    0.298647    0.017833
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0978514      0.0712656      0.0654603
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5178.4213277102 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34048 LenP2D=  123747.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.42D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999875    0.014010   -0.002265    0.006981 Ang=   1.81 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47851600     A.U. after   20 cycles
            NFock= 20  Conv=0.34D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34048 LenP2D=  123747.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000110545    0.000089712    0.000032147
      3        6          -0.000163525    0.000488894   -0.000629419
      4        6           0.000249332   -0.001299841    0.000594537
      5        7           0.000185482    0.000128340   -0.000014132
      6        6          -0.000239839   -0.000326931    0.000793513
      7        7           0.001373709    0.002065320   -0.002342493
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000307092    0.000135145    0.000056218
     10        6          -0.000240119   -0.000903121   -0.000331226
     11        6          -0.000138263    0.001016287    0.000413927
     12        8          -0.000454083   -0.000549838    0.000112489
     13        8          -0.001268381   -0.000313402    0.000389041
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000072188   -0.000100389   -0.000014727
     16        6          -0.000148983    0.000385762    0.000392181
     17        6           0.000047609   -0.000041403   -0.000268490
     18        7          -0.000001574   -0.000150440   -0.000315648
     19        6           0.000527945    0.000186959    0.000838727
     20        7          -0.000957825    0.001476900   -0.001794881
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000049471    0.000014172    0.000158574
     23        6          -0.000657034    0.000450503    0.000119759
     24        6           0.000653101    0.000159265   -0.000410648
     25        7           0.000078410   -0.000552984   -0.000499112
     26        6           0.000386289    0.000259713    0.000227468
     27        7          -0.000224062    0.000375157    0.000478989
     28        1           0.000062315    0.000030535   -0.000012357
     29        1           0.000023686    0.000030173    0.000090555
     30        1          -0.000017631    0.000007122    0.000040414
     31        1           0.000053580    0.000054602   -0.000017366
     32        1           0.000012647   -0.000094965   -0.000020626
     33        1          -0.000359216   -0.000067280    0.000072798
     34        1           0.000024211    0.000009899   -0.000034375
     35        1           0.000063404   -0.000045121    0.000093412
     36        1          -0.000010549   -0.000064976   -0.000006724
     37        1           0.000028986    0.000030355    0.000004496
     38        1          -0.000030985   -0.000007476   -0.000028950
     39        1          -0.000010307   -0.000055702   -0.000013920
     40        1          -0.000046242    0.000030177   -0.000047588
     41        1           0.000022276    0.000007983   -0.000029821
     42        1          -0.000145630    0.000168701   -0.000047162
     43        1          -0.000053893   -0.000027170   -0.000018291
     44        1          -0.000068597   -0.000011819   -0.000001467
     45        1          -0.000035227   -0.000024509   -0.000017036
     46        1          -0.000042296   -0.000034943    0.000003843
     47        1           0.000018618   -0.000018256   -0.000100269
     48        1          -0.000006995    0.000093920    0.000035774
     49        1          -0.000025760   -0.000034428    0.000007554
     50        1          -0.000084468   -0.000124124   -0.000151272
     51        1          -0.000021029    0.000048380   -0.000001987
     52        1          -0.000035048    0.000015920    0.000060236
     53        1          -0.000031897    0.000009702   -0.000008739
     54        1          -0.000040075    0.000015700    0.000057115
     55        1          -0.000022227   -0.000066610    0.000028300
     56        1           0.000045110    0.000007957    0.000014318
     57        1           0.000013614   -0.000050879   -0.000028575
     58        1          -0.000140985   -0.000120894   -0.000010052
     59        8          -0.000422998    0.000102783   -0.001713791
     60        1           0.001943456    0.000432213   -0.000779559
     61        1           0.000581854   -0.000686906    0.000659632
     62        6          -0.000061876    0.000202512    0.000130469
     63        8           0.000248345   -0.000383132   -0.001061460
     64        7           0.000038795    0.000000949    0.000307638
     65        6          -0.000559452    0.000459164   -0.000314440
     66        6           0.001394388   -0.000000952    0.001183466
     67        8          -0.001070883   -0.001797329   -0.001100743
     68        7          -0.000302747   -0.000248271    0.000022376
     69        1           0.000136080   -0.000024996   -0.000219114
     70        1          -0.000062148    0.000059901   -0.000038908
     71        1          -0.000055789   -0.000009629   -0.000118395
     72        1           0.000191554   -0.000024638    0.000100475
     73        6           0.000186480    0.000145579   -0.000274342
     74        1          -0.000144107   -0.000068902    0.000004076
     75        1           0.000050178    0.000042989   -0.000020187
     76        1          -0.000120190    0.000183194    0.000118444
     77        6           0.000001820    0.000062005    0.000097863
     78        1           0.000008180   -0.000007004    0.000004859
     79        1           0.000008866    0.000004618    0.000007219
     80        1           0.000002389    0.000002790   -0.000001661
     81       29          -0.000552768   -0.001208318    0.005222299
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005222299 RMS     0.000575072

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002184829 RMS     0.000263798
 Search for a local minimum.
 Step number  13 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13
 DE= -5.44D-04 DEPred=-3.72D-04 R= 1.46D+00
 TightC=F SS=  1.41D+00  RLast= 6.01D-01 DXNew= 2.0285D+00 1.8029D+00
 Trust test= 1.46D+00 RLast= 6.01D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00144   0.00229   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00313   0.00361   0.00472   0.00507   0.00527
     Eigenvalues ---    0.00585   0.00684   0.00711   0.00734   0.00832
     Eigenvalues ---    0.00927   0.01147   0.01226   0.01259   0.01357
     Eigenvalues ---    0.01362   0.01379   0.01399   0.01448   0.01505
     Eigenvalues ---    0.01575   0.01594   0.01636   0.01787   0.01826
     Eigenvalues ---    0.01839   0.01901   0.01920   0.01965   0.01999
     Eigenvalues ---    0.02087   0.02114   0.02215   0.02272   0.02279
     Eigenvalues ---    0.02303   0.02323   0.02579   0.02666   0.02768
     Eigenvalues ---    0.02911   0.03156   0.03399   0.03555   0.03600
     Eigenvalues ---    0.03757   0.04004   0.04073   0.04323   0.04664
     Eigenvalues ---    0.04846   0.04957   0.05283   0.05373   0.05376
     Eigenvalues ---    0.05381   0.05396   0.05399   0.05415   0.05436
     Eigenvalues ---    0.05480   0.05510   0.05524   0.05541   0.05660
     Eigenvalues ---    0.06405   0.06717   0.06882   0.07004   0.07399
     Eigenvalues ---    0.07473   0.07505   0.07604   0.07698   0.08246
     Eigenvalues ---    0.08379   0.08912   0.09087   0.09264   0.09374
     Eigenvalues ---    0.09491   0.09566   0.09805   0.10092   0.10451
     Eigenvalues ---    0.11338   0.11781   0.12267   0.12600   0.12867
     Eigenvalues ---    0.12952   0.13009   0.13045   0.14074   0.14369
     Eigenvalues ---    0.15188   0.15866   0.15936   0.15982   0.15984
     Eigenvalues ---    0.15990   0.15992   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16006   0.16018   0.16035   0.16056   0.16107
     Eigenvalues ---    0.16514   0.17903   0.18772   0.19642   0.21111
     Eigenvalues ---    0.21434   0.21586   0.22004   0.22144   0.22338
     Eigenvalues ---    0.22563   0.22756   0.22880   0.23049   0.23330
     Eigenvalues ---    0.23469   0.23923   0.24435   0.24688   0.24891
     Eigenvalues ---    0.25015   0.25191   0.25412   0.25471   0.26911
     Eigenvalues ---    0.27339   0.27688   0.28112   0.28120   0.28160
     Eigenvalues ---    0.28204   0.29451   0.30562   0.31433   0.31543
     Eigenvalues ---    0.31687   0.33593   0.33626   0.33640   0.33683
     Eigenvalues ---    0.33692   0.33752   0.33760   0.33766   0.33804
     Eigenvalues ---    0.33858   0.33966   0.33973   0.33981   0.34025
     Eigenvalues ---    0.34043   0.34058   0.34075   0.34093   0.34102
     Eigenvalues ---    0.34122   0.34139   0.34165   0.34173   0.34177
     Eigenvalues ---    0.34226   0.34231   0.34259   0.34263   0.34283
     Eigenvalues ---    0.34601   0.35062   0.35115   0.35951   0.36301
     Eigenvalues ---    0.36309   0.36325   0.36342   0.36367   0.39038
     Eigenvalues ---    0.39422   0.39713   0.42397   0.42544   0.42689
     Eigenvalues ---    0.45119   0.45163   0.45250   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45699   0.45775   0.48687   0.48780
     Eigenvalues ---    0.48996   0.49186   0.49233   0.54843   0.54988
     Eigenvalues ---    0.55126   0.55603   0.55718   0.71477   0.71687
     Eigenvalues ---    0.747781000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-1.02306669D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.87702    1.33773   -1.62911   -0.90774    1.32210
 Iteration  1 RMS(Cart)=  0.03416714 RMS(Int)=  0.00039998
 Iteration  2 RMS(Cart)=  0.00064756 RMS(Int)=  0.00027563
 New curvilinear step failed, DQL= 3.09D-06 SP=-1.43D-01.
 ITry= 1 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03375088 RMS(Int)=  0.00039585
 Iteration  2 RMS(Cart)=  0.00062374 RMS(Int)=  0.00027386
 New curvilinear step failed, DQL= 2.04D-06 SP=-2.01D-01.
 ITry= 2 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03352874 RMS(Int)=  0.00039261
 Iteration  2 RMS(Cart)=  0.00060350 RMS(Int)=  0.00027205
 New curvilinear step failed, DQL= 1.99D-06 SP=-1.95D-01.
 ITry= 3 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03350471 RMS(Int)=  0.00039027
 Iteration  2 RMS(Cart)=  0.00058736 RMS(Int)=  0.00027020
 New curvilinear step failed, DQL= 1.95D-06 SP=-1.90D-01.
 ITry= 4 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03367934 RMS(Int)=  0.00038888
 Iteration  2 RMS(Cart)=  0.00057535 RMS(Int)=  0.00026830
 New curvilinear step failed, DQL= 1.91D-06 SP=-1.84D-01.
 ITry= 5 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03404967 RMS(Int)=  0.00038860
 Iteration  2 RMS(Cart)=  0.00056777 RMS(Int)=  0.00026635
 New curvilinear step failed, DQL= 1.88D-06 SP=-1.78D-01.
 ITry= 6 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03460945 RMS(Int)=  0.00038963
 Iteration  2 RMS(Cart)=  0.00056527 RMS(Int)=  0.00026436
 New curvilinear step failed, DQL= 1.86D-06 SP=-1.72D-01.
 ITry= 7 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03534981 RMS(Int)=  0.00039221
 Iteration  2 RMS(Cart)=  0.00056752 RMS(Int)=  0.00026232
 New curvilinear step failed, DQL= 1.85D-06 SP=-1.67D-01.
 ITry= 8 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03625961 RMS(Int)=  0.00039666
 Iteration  2 RMS(Cart)=  0.00057644 RMS(Int)=  0.00026023
 New curvilinear step failed, DQL= 1.86D-06 SP=-1.59D-01.
 ITry= 9 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03732651 RMS(Int)=  0.00040331
 Iteration  2 RMS(Cart)=  0.00059169 RMS(Int)=  0.00025810
 New curvilinear step failed, DQL= 1.88D-06 SP=-1.54D-01.
 ITry=10 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00683427 RMS(Int)=  0.00763283 XScale=  5.00248357
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00683661 RMS(Int)=  0.00572827 XScale=  2.50141363
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00684614 RMS(Int)=  0.00382622 XScale=  1.66767274
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00687048 RMS(Int)=  0.00193230 XScale=  1.25074387
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00694089 RMS(Int)=  0.00028755 XScale=  1.00045155
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00023266 RMS(Int)=  0.00026763 XScale=  1.00023993
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000170 RMS(Int)=  0.00026762 XScale=  1.00027219
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002232 RMS(Int)=  0.00002458 XScale=  5.05187887
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002235 RMS(Int)=  0.00001866 XScale=  2.52597803
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002239 RMS(Int)=  0.00001286 XScale=  1.68401195
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002245 RMS(Int)=  0.00000747 XScale=  1.26302915
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002257 RMS(Int)=  0.00000438 XScale=  1.01043761
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000031 RMS(Int)=  0.00000438 XScale=  1.01044027
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69437   0.00002   0.00000   0.00000   0.00001  -7.69436
    Y1        4.79987   0.00025   0.00000   0.00000   0.00000   4.79988
    Z1        6.72641   0.00004   0.00000   0.00000   0.00002   6.72643
    X8       -9.88380   0.00001   0.00000   0.00000   0.00000  -9.88380
    Y8        1.69836  -0.00020   0.00000   0.00000   0.00000   1.69836
    Z8        0.27729  -0.00015   0.00000   0.00000  -0.00002   0.27727
   X14       -4.28474  -0.00007   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833  -0.00012   0.00000   0.00000  -0.00001   8.00833
   Z14       -5.63735  -0.00004   0.00000   0.00000   0.00000  -5.63735
   X21        8.85523  -0.00015   0.00000   0.00000  -0.00001   8.85522
   Y21        7.56515   0.00001   0.00000   0.00000   0.00000   7.56515
   Z21        2.81229   0.00026   0.00000   0.00000   0.00000   2.81229
    R1        2.93524  -0.00020   0.00025  -0.00087  -0.00063   2.93461
    R2        2.07209  -0.00006  -0.00001  -0.00011  -0.00012   2.07197
    R3        2.07079  -0.00009  -0.00002  -0.00024  -0.00027   2.07052
    R4        2.07558   0.00001  -0.00011   0.00008  -0.00004   2.07554
    R5        2.84252   0.00002   0.00011  -0.00033  -0.00038   2.84214
    R6        2.07041  -0.00007  -0.00001   0.00002   0.00001   2.07042
    R7        2.07931   0.00000   0.00002   0.00003   0.00004   2.07935
    R8        2.62406  -0.00011  -0.00004  -0.00033   0.00017   2.62423
    R9        2.65223   0.00013   0.00010   0.00035   0.00021   2.65243
   R10        2.65395   0.00038   0.00021   0.00076   0.00111   2.65506
   R11        2.03772   0.00021  -0.00046   0.00110   0.00065   2.03837
   R12        2.60222  -0.00016  -0.00078  -0.00029  -0.00154   2.60068
   R13        1.91192  -0.00002   0.00003   0.00000   0.00003   1.91195
   R14        2.53142   0.00025  -0.00021   0.00036   0.00008   2.53150
   R15        2.03615   0.00004  -0.00017   0.00018   0.00001   2.03616
   R16        4.30061  -0.00141  -0.02928  -0.01997  -0.04919   4.25142
   R17        2.91770   0.00016  -0.00016   0.00068   0.00025   2.91796
   R18        2.07353  -0.00002   0.00000   0.00018   0.00018   2.07370
   R19        2.07707  -0.00001   0.00010  -0.00006   0.00004   2.07711
   R20        2.07498   0.00001   0.00014  -0.00006   0.00007   2.07506
   R21        2.92807   0.00015  -0.00057   0.00063  -0.00010   2.92796
   R22        2.07601   0.00001   0.00000   0.00004   0.00005   2.07605
   R23        2.07295   0.00005   0.00007   0.00001   0.00008   2.07303
   R24        2.87158   0.00010   0.00140  -0.00002   0.00142   2.87300
   R25        2.06962  -0.00003   0.00022  -0.00022   0.00000   2.06962
   R26        2.07626   0.00000   0.00009  -0.00008   0.00001   2.07627
   R27        2.38905   0.00003   0.00216  -0.00199   0.00004   2.38908
   R28        2.55777   0.00010  -0.00344   0.00288  -0.00054   2.55723
   R29        4.14176   0.00067  -0.00132   0.02738   0.02600   4.16776
   R30        2.15775   0.00132   0.05178  -0.01994   0.03202   2.18977
   R31        2.91851   0.00008  -0.00049   0.00033  -0.00014   2.91837
   R32        2.07126   0.00005   0.00004   0.00009   0.00014   2.07140
   R33        2.07043   0.00002  -0.00007   0.00011   0.00004   2.07047
   R34        2.07384  -0.00003   0.00006  -0.00010  -0.00003   2.07381
   R35        2.84834  -0.00001   0.00011  -0.00022   0.00012   2.84846
   R36        2.07904   0.00001   0.00010   0.00001   0.00011   2.07915
   R37        2.08023   0.00000   0.00003  -0.00001   0.00002   2.08024
   R38        2.61991  -0.00006   0.00020  -0.00015   0.00036   2.62027
   R39        2.65633   0.00024   0.00012   0.00034   0.00037   2.65670
   R40        2.65383   0.00015   0.00014  -0.00016   0.00029   2.65412
   R41        2.03517   0.00005  -0.00013   0.00021   0.00008   2.03525
   R42        2.59407   0.00013   0.00041   0.00009   0.00037   2.59444
   R43        1.91294  -0.00002   0.00001  -0.00003  -0.00001   1.91293
   R44        2.53282  -0.00030   0.00000  -0.00041  -0.00041   2.53241
   R45        2.03800   0.00005   0.00006   0.00004   0.00009   2.03810
   R46        3.86673   0.00218   0.02397   0.00386   0.02805   3.89478
   R47        2.91746   0.00005  -0.00066   0.00046  -0.00023   2.91723
   R48        2.07269   0.00002   0.00006   0.00002   0.00009   2.07278
   R49        2.07205   0.00007   0.00004   0.00009   0.00013   2.07218
   R50        2.07082  -0.00002  -0.00009   0.00000  -0.00009   2.07073
   R51        2.84498   0.00000  -0.00033   0.00050   0.00003   2.84501
   R52        2.07822   0.00004   0.00014   0.00003   0.00018   2.07840
   R53        2.07867  -0.00003   0.00000  -0.00001  -0.00001   2.07866
   R54        2.62210  -0.00040  -0.00010  -0.00014  -0.00023   2.62187
   R55        2.65283   0.00035   0.00005   0.00051   0.00050   2.65333
   R56        2.64521   0.00030   0.00035   0.00089   0.00116   2.64637
   R57        2.03450  -0.00002   0.00023  -0.00023   0.00000   2.03450
   R58        2.59626  -0.00031   0.00024   0.00005   0.00022   2.59648
   R59        1.91288   0.00001  -0.00005   0.00002  -0.00003   1.91284
   R60        2.52769  -0.00002  -0.00075  -0.00058  -0.00133   2.52637
   R61        2.03405   0.00014  -0.00003   0.00001  -0.00003   2.03402
   R62        3.79445   0.00022  -0.00073   0.00499   0.00416   3.79861
   R63        1.85969   0.00005   0.00022  -0.00038  -0.00008   1.85961
   R64        2.42937   0.00129  -0.02935   0.02910  -0.00007   2.42929
   R65        3.62281   0.00066   0.00160  -0.00029   0.00152   3.62433
   R66        2.38432  -0.00014   0.00046  -0.00048  -0.00031   2.38401
   R67        2.59866   0.00012  -0.00174   0.00101  -0.00135   2.59732
   R68        2.87314   0.00000   0.00002   0.00019   0.00022   2.87336
   R69        5.65762   0.00068  -0.11145   0.08429  -0.02696   5.63067
   R70        2.76298   0.00002   0.00021  -0.00004  -0.00018   2.76280
   R71        1.91378  -0.00004   0.00011  -0.00015  -0.00005   1.91373
   R72        2.89963   0.00015   0.00040   0.00017   0.00035   2.89998
   R73        2.07158   0.00006   0.00016   0.00006   0.00022   2.07180
   R74        2.07158  -0.00002  -0.00014   0.00005  -0.00009   2.07149
   R75        2.41660  -0.00112  -0.00080  -0.00082  -0.00126   2.41535
   R76        2.55191   0.00007  -0.00009   0.00033   0.00024   2.55215
   R77        4.20629   0.00086   0.00999  -0.00643   0.00402   4.21030
   R78        1.91796  -0.00011  -0.00008  -0.00009  -0.00016   1.91780
   R79        2.78597  -0.00007   0.00053  -0.00006   0.00047   2.78645
   R80        2.07033   0.00005  -0.00035   0.00033  -0.00002   2.07031
   R81        2.06235   0.00005   0.00008   0.00008   0.00016   2.06251
   R82        2.06974   0.00014  -0.00002   0.00048   0.00046   2.07020
   R83        2.07189   0.00000  -0.00002  -0.00001  -0.00003   2.07186
   R84        2.06886   0.00001  -0.00003   0.00004   0.00002   2.06888
   R85        2.06965   0.00000  -0.00003   0.00004   0.00001   2.06966
    A1        1.92370   0.00002   0.00005  -0.00025  -0.00020   1.92350
    A2        1.93252   0.00006  -0.00013   0.00047   0.00034   1.93286
    A3        1.95061  -0.00001   0.00012  -0.00046  -0.00034   1.95027
    A4        1.88933  -0.00002   0.00012   0.00019   0.00030   1.88963
    A5        1.87879  -0.00004  -0.00038   0.00010  -0.00028   1.87851
    A6        1.88686  -0.00002   0.00022  -0.00005   0.00018   1.88704
    A7        1.98595   0.00018   0.00083  -0.00041   0.00007   1.98602
    A8        1.90638  -0.00001   0.00021   0.00065   0.00113   1.90752
    A9        1.90622  -0.00003  -0.00046  -0.00005  -0.00059   1.90562
   A10        1.88365  -0.00009  -0.00052   0.00036  -0.00007   1.88358
   A11        1.92058  -0.00007  -0.00005  -0.00049  -0.00043   1.92015
   A12        1.85649   0.00001  -0.00005   0.00000  -0.00010   1.85639
   A13        2.30812  -0.00022   0.00024  -0.00073   0.00035   2.30847
   A14        2.14585   0.00007  -0.00031   0.00016  -0.00112   2.14473
   A15        1.82897   0.00016   0.00009   0.00065   0.00092   1.82989
   A16        1.92116  -0.00011  -0.00045  -0.00082  -0.00174   1.91941
   A17        2.24338  -0.00026  -0.00043  -0.00152  -0.00166   2.24173
   A18        2.11861   0.00037   0.00077   0.00236   0.00343   2.12204
   A19        1.89437  -0.00003   0.00012  -0.00003   0.00011   1.89447
   A20        2.19129   0.00005   0.00011   0.00006   0.00017   2.19145
   A21        2.19753  -0.00002  -0.00023  -0.00004  -0.00027   2.19726
   A22        1.92487   0.00007  -0.00002  -0.00033  -0.00017   1.92470
   A23        2.15970  -0.00007   0.00018   0.00021   0.00030   2.16000
   A24        2.19861   0.00000  -0.00014   0.00011  -0.00013   2.19848
   A25        1.85538  -0.00008   0.00024   0.00054   0.00091   1.85629
   A26        2.25166  -0.00075  -0.00499  -0.00469  -0.00744   2.24422
   A27        2.16993   0.00086   0.00536   0.00469   0.00879   2.17872
   A28        1.94036  -0.00007  -0.00059   0.00008  -0.00051   1.93985
   A29        1.93481   0.00008  -0.00023   0.00035   0.00012   1.93493
   A30        1.93234  -0.00005   0.00078  -0.00027   0.00050   1.93284
   A31        1.88946  -0.00001  -0.00013  -0.00065  -0.00077   1.88869
   A32        1.88247   0.00006   0.00005   0.00031   0.00036   1.88284
   A33        1.88234   0.00000   0.00013   0.00018   0.00031   1.88265
   A34        1.96776   0.00025  -0.00084   0.00121   0.00024   1.96800
   A35        1.91481  -0.00004  -0.00048   0.00023  -0.00021   1.91460
   A36        1.91315  -0.00007   0.00002   0.00035   0.00040   1.91355
   A37        1.89589  -0.00012   0.00050  -0.00050   0.00003   1.89592
   A38        1.89569  -0.00005   0.00092  -0.00095   0.00001   1.89569
   A39        1.87409   0.00003  -0.00007  -0.00042  -0.00051   1.87358
   A40        1.93641  -0.00044   0.00035  -0.00132  -0.00085   1.93556
   A41        1.93865   0.00009   0.00025  -0.00072  -0.00043   1.93821
   A42        1.90843   0.00001   0.00079  -0.00055   0.00013   1.90856
   A43        1.90281   0.00012  -0.00050   0.00051  -0.00004   1.90276
   A44        1.88934   0.00026  -0.00029   0.00097   0.00066   1.89000
   A45        1.88688  -0.00001  -0.00063   0.00122   0.00061   1.88749
   A46        2.13827  -0.00014  -0.00339   0.00221  -0.00124   2.13702
   A47        2.01520   0.00016   0.00150  -0.00120   0.00040   2.01560
   A48        2.12860  -0.00001   0.00186  -0.00048   0.00128   2.12988
   A49        1.78353   0.00085   0.00632  -0.00095   0.00528   1.78881
   A50        1.89804  -0.00034  -0.00692   0.00513  -0.00146   1.89658
   A51        1.93796  -0.00001   0.00021  -0.00008   0.00012   1.93808
   A52        1.92123   0.00007   0.00018   0.00023   0.00041   1.92164
   A53        1.94186   0.00004   0.00001   0.00038   0.00039   1.94225
   A54        1.89004  -0.00005  -0.00056  -0.00032  -0.00088   1.88916
   A55        1.89122  -0.00002  -0.00018  -0.00023  -0.00041   1.89081
   A56        1.87972  -0.00003   0.00034  -0.00001   0.00033   1.88005
   A57        1.97925   0.00007   0.00038   0.00006   0.00092   1.98018
   A58        1.90165  -0.00004  -0.00027  -0.00011  -0.00057   1.90108
   A59        1.90559   0.00002   0.00017   0.00040   0.00048   1.90607
   A60        1.90298  -0.00004  -0.00016  -0.00029  -0.00060   1.90238
   A61        1.91331  -0.00001  -0.00029   0.00018  -0.00026   1.91305
   A62        1.85707  -0.00001   0.00016  -0.00027  -0.00005   1.85702
   A63        2.31821   0.00023   0.00118   0.00041   0.00213   2.32033
   A64        2.13757  -0.00013  -0.00113  -0.00029  -0.00189   2.13568
   A65        1.82738  -0.00010  -0.00008  -0.00014  -0.00028   1.82711
   A66        1.91152   0.00001   0.00064  -0.00014   0.00047   1.91199
   A67        2.25020  -0.00006  -0.00005  -0.00009  -0.00013   2.25007
   A68        2.12085   0.00005  -0.00067   0.00025  -0.00041   2.12044
   A69        1.90650   0.00001  -0.00056   0.00016  -0.00032   1.90618
   A70        2.18744   0.00000   0.00018   0.00002   0.00015   2.18759
   A71        2.18864  -0.00001   0.00037  -0.00022   0.00010   2.18874
   A72        1.90739  -0.00001   0.00093  -0.00038   0.00071   1.90810
   A73        2.20174  -0.00007  -0.00148   0.00037  -0.00119   2.20055
   A74        2.17348   0.00008   0.00039  -0.00015   0.00016   2.17364
   A75        1.87191   0.00009  -0.00091   0.00051  -0.00054   1.87137
   A76        2.19313   0.00043   0.00191   0.00181   0.00408   2.19722
   A77        2.19501  -0.00052   0.00100  -0.00116  -0.00084   2.19416
   A78        1.94164   0.00007  -0.00010   0.00053   0.00043   1.94207
   A79        1.94112  -0.00002  -0.00006  -0.00009  -0.00015   1.94097
   A80        1.92534   0.00003   0.00008   0.00009   0.00017   1.92551
   A81        1.88912  -0.00002   0.00013  -0.00024  -0.00011   1.88901
   A82        1.87670  -0.00004   0.00025  -0.00016   0.00009   1.87679
   A83        1.88777  -0.00002  -0.00030  -0.00015  -0.00044   1.88732
   A84        1.96593   0.00010  -0.00017   0.00139   0.00093   1.96686
   A85        1.90762   0.00004  -0.00038   0.00062   0.00023   1.90785
   A86        1.90498  -0.00007   0.00060  -0.00104  -0.00027   1.90471
   A87        1.91025  -0.00003  -0.00028  -0.00001  -0.00019   1.91005
   A88        1.91617  -0.00007  -0.00006  -0.00084  -0.00083   1.91534
   A89        1.85561   0.00002   0.00032  -0.00020   0.00008   1.85569
   A90        2.30952  -0.00003   0.00110   0.00071   0.00175   2.31127
   A91        2.14589   0.00000  -0.00145  -0.00044  -0.00191   2.14398
   A92        1.82774   0.00003   0.00033  -0.00031   0.00009   1.82782
   A93        1.91188  -0.00008  -0.00075   0.00011  -0.00067   1.91121
   A94        2.25456   0.00000   0.00061  -0.00028   0.00038   2.25494
   A95        2.11670   0.00008   0.00013   0.00014   0.00031   2.11701
   A96        1.90315   0.00004  -0.00007   0.00016   0.00006   1.90320
   A97        2.18899   0.00002   0.00037  -0.00005   0.00035   2.18934
   A98        2.19100  -0.00006  -0.00034  -0.00009  -0.00041   2.19059
   A99        1.90918  -0.00005  -0.00034   0.00014  -0.00017   1.90901
   A100       2.19618   0.00014  -0.00043   0.00051   0.00006   2.19624
   A101       2.17775  -0.00009   0.00075  -0.00059   0.00014   2.17790
   A102       1.87283   0.00006   0.00075  -0.00011   0.00067   1.87350
   A103       2.23545  -0.00016  -0.00372  -0.00203  -0.00566   2.22979
   A104       2.17223   0.00011   0.00223   0.00214   0.00414   2.17636
   A105       1.72219   0.00080   0.00655   0.00105   0.00722   1.72941
   A106       2.03659  -0.00040   0.00636  -0.00240   0.00365   2.04024
   A107       2.28360  -0.00043  -0.01267  -0.00120  -0.01312   2.27048
   A108       2.11579  -0.00086  -0.00484  -0.00470  -0.00912   2.10667
   A109       2.12781   0.00007   0.00033   0.00022  -0.00030   2.12751
   A110       2.12756  -0.00007  -0.00109  -0.00001  -0.00068   2.12688
   A111       2.02767   0.00000   0.00075  -0.00020   0.00098   2.02865
   A112       2.11698  -0.00031   0.01676  -0.01552   0.00119   2.11818
   A113       2.14102   0.00002   0.00065   0.00045   0.00019   2.14121
   A114       2.07304   0.00001  -0.00048  -0.00005  -0.00013   2.07291
   A115       2.06907  -0.00003  -0.00020  -0.00044  -0.00024   2.06884
   A116       1.98231  -0.00030   0.00013  -0.00007  -0.00019   1.98212
   A117       1.90014  -0.00012  -0.00028  -0.00102  -0.00121   1.89893
   A118       1.90809   0.00016  -0.00088   0.00055  -0.00029   1.90780
   A119       1.82737   0.00038  -0.00031   0.00182   0.00149   1.82886
   A120       1.94238  -0.00003   0.00042  -0.00077  -0.00019   1.94219
   A121       1.90031  -0.00008   0.00101  -0.00052   0.00046   1.90077
   A122       2.10561   0.00009  -0.00033  -0.00063  -0.00023   2.10538
   A123       2.03405   0.00025  -0.00064   0.00116   0.00019   2.03424
   A124       2.14298  -0.00035   0.00070  -0.00078  -0.00042   2.14256
   A125       2.03297   0.00027   0.00689   0.00287   0.01093   2.04391
   A126       2.06349   0.00022   0.00063   0.00040   0.00105   2.06454
   A127       2.16519  -0.00057  -0.00114  -0.00153  -0.00265   2.16254
   A128       2.04273   0.00032   0.00016   0.00089   0.00106   2.04379
   A129       1.92279   0.00006  -0.00150   0.00098  -0.00052   1.92227
   A130       1.89133  -0.00013   0.00039  -0.00101  -0.00062   1.89071
   A131       1.90897   0.00023   0.00062   0.00072   0.00134   1.91031
   A132       1.91069   0.00005  -0.00049   0.00099   0.00050   1.91119
   A133       1.92485  -0.00011   0.00036  -0.00085  -0.00049   1.92436
   A134       1.90480  -0.00011   0.00064  -0.00085  -0.00021   1.90459
   A135       1.90342   0.00001   0.00004  -0.00031  -0.00027   1.90315
   A136       1.90578   0.00000  -0.00024   0.00022  -0.00002   1.90575
   A137       1.97822   0.00000  -0.00004   0.00031   0.00027   1.97849
   A138       1.87407   0.00000   0.00021   0.00006   0.00027   1.87434
   A139       1.89466  -0.00001   0.00006  -0.00018  -0.00012   1.89453
   A140       1.90488  -0.00001  -0.00001  -0.00012  -0.00012   1.90476
   A141       1.86721  -0.00054  -0.01984   0.00144  -0.01833   1.84888
   A142       1.58501  -0.00020  -0.00340   0.00417  -0.00052   1.58449
   A143       1.66986   0.00092   0.00578   0.00693   0.01417   1.68403
   A144       1.66957   0.00071   0.00293   0.01140   0.01400   1.68357
   A145       1.67706  -0.00007   0.00406  -0.00331   0.00181   1.67887
   A146       1.57966  -0.00052   0.00009  -0.00186  -0.00174   1.57792
   A147       1.40593   0.00000   0.00833  -0.00822  -0.00020   1.40573
   A148       1.39610   0.00019   0.00489  -0.00704  -0.00198   1.39412
   A149       1.50570   0.00079  -0.00142   0.00208   0.00097   1.50667
   A150       1.61402  -0.00077  -0.00617  -0.00279  -0.00904   1.60497
   A151       1.47071  -0.00044  -0.00171  -0.00247  -0.00481   1.46590
   A152       1.35262  -0.00006   0.00849  -0.00397   0.00524   1.35786
   A153       3.17940   0.00000   0.00280   0.00060   0.00403   3.18343
   A154       3.27314  -0.00054  -0.01150  -0.00679  -0.01853   3.25461
   A155       3.53678   0.00017  -0.01690   0.01284  -0.00433   3.53245
   A156       3.25487   0.00072   0.00238   0.01110   0.01365   3.26852
   A157       3.37367   0.00044   0.00243   0.00108   0.00307   3.37675
   A158       2.99293  -0.00009   0.00040  -0.00420  -0.00462   2.98830
   A159       3.09009  -0.00062  -0.00138  -0.00048  -0.00188   3.08822
   A160       3.29678  -0.00048   0.00291  -0.00176   0.00110   3.29789
    D1        3.12264   0.00001  -0.00772   0.00184  -0.00580   3.11685
    D2        1.01673   0.00001  -0.00775   0.00120  -0.00657   1.01016
    D3       -1.00708   0.00002  -0.00755   0.00087  -0.00675  -1.01383
    D4        1.03263  -0.00002  -0.00782   0.00147  -0.00627   1.02637
    D5       -1.07328  -0.00002  -0.00785   0.00082  -0.00704  -1.08032
    D6       -3.09709  -0.00001  -0.00764   0.00050  -0.00722  -3.10431
    D7       -1.07205  -0.00003  -0.00809   0.00151  -0.00650  -1.07854
    D8        3.10522  -0.00003  -0.00812   0.00086  -0.00727   3.09795
    D9        1.08142  -0.00002  -0.00792   0.00054  -0.00745   1.07397
   D10       -1.95500  -0.00017  -0.01679  -0.00185  -0.01898  -1.97399
   D11        1.15909   0.00002  -0.01193   0.00297  -0.00931   1.14978
   D12        0.16362  -0.00013  -0.01637  -0.00104  -0.01755   0.14607
   D13       -3.00547   0.00007  -0.01151   0.00378  -0.00787  -3.01335
   D14        2.18255  -0.00020  -0.01675  -0.00111  -0.01793   2.16462
   D15       -0.98654  -0.00001  -0.01189   0.00371  -0.00826  -0.99479
   D16        3.12365  -0.00007  -0.00154   0.00023  -0.00129   3.12235
   D17       -0.02680   0.00010   0.00525   0.00292   0.00810  -0.01870
   D18        0.00592  -0.00024  -0.00576  -0.00395  -0.00968  -0.00375
   D19        3.13866  -0.00007   0.00103  -0.00126  -0.00028   3.13838
   D20       -3.12279  -0.00008  -0.00319   0.00012  -0.00303  -3.12582
   D21        0.01897  -0.00004  -0.00423  -0.00020  -0.00443   0.01454
   D22       -0.00225   0.00006   0.00055   0.00379   0.00438   0.00213
   D23        3.13951   0.00010  -0.00049   0.00347   0.00298  -3.14070
   D24       -0.00745   0.00032   0.00893   0.00264   0.01146   0.00401
   D25       -3.03178  -0.00002  -0.00965  -0.00287  -0.01273  -3.04451
   D26       -3.14093   0.00018   0.00267   0.00019   0.00286  -3.13808
   D27        0.11793  -0.00017  -0.01590  -0.00531  -0.02134   0.09659
   D28       -0.00238   0.00014   0.00512  -0.00234   0.00269   0.00031
   D29        3.13980   0.00004  -0.00084   0.00093   0.00010   3.13990
   D30        3.13905   0.00010   0.00616  -0.00201   0.00409  -3.14004
   D31       -0.00196  -0.00001   0.00020   0.00125   0.00151  -0.00045
   D32        0.00594  -0.00028  -0.00851  -0.00015  -0.00853  -0.00260
   D33        3.03722  -0.00009   0.00873   0.00425   0.01316   3.05037
   D34       -3.13626  -0.00017  -0.00238  -0.00351  -0.00588   3.14105
   D35       -0.10498   0.00002   0.01487   0.00089   0.01581  -0.08917
   D36        1.69559   0.00002   0.04633  -0.02176   0.02452   1.72011
   D37       -2.90129  -0.00014   0.04944  -0.02386   0.02537  -2.87592
   D38        0.08511   0.00035   0.04653  -0.02211   0.02427   0.10938
   D39       -1.39451   0.00064   0.04771  -0.02128   0.02640  -1.36811
   D40       -1.30960  -0.00030   0.02486  -0.02776  -0.00302  -1.31263
   D41        0.37670  -0.00046   0.02797  -0.02986  -0.00217   0.37453
   D42       -2.92008   0.00002   0.02506  -0.02810  -0.00327  -2.92336
   D43        1.88349   0.00032   0.02623  -0.02727  -0.00115   1.88234
   D44        1.09384   0.00001   0.00287  -0.00811  -0.00524   1.08860
   D45       -3.07395   0.00000   0.00260  -0.00777  -0.00519  -3.07914
   D46       -1.02011  -0.00004   0.00224  -0.00795  -0.00570  -1.02581
   D47       -1.00880   0.00002   0.00358  -0.00757  -0.00400  -1.01280
   D48        1.10659   0.00001   0.00330  -0.00724  -0.00394   1.10265
   D49       -3.12276  -0.00002   0.00295  -0.00741  -0.00445  -3.12721
   D50       -3.09717   0.00001   0.00306  -0.00784  -0.00479  -3.10196
   D51       -0.98178  -0.00001   0.00278  -0.00751  -0.00473  -0.98651
   D52        1.07206  -0.00004   0.00243  -0.00768  -0.00524   1.06682
   D53       -1.05810   0.00005  -0.00266   0.00111  -0.00157  -1.05967
   D54        1.06139  -0.00004  -0.00289   0.00036  -0.00250   1.05889
   D55       -3.14078   0.00000  -0.00302   0.00107  -0.00194   3.14046
   D56        3.09896   0.00002  -0.00185   0.00038  -0.00148   3.09748
   D57       -1.06473  -0.00007  -0.00208  -0.00037  -0.00241  -1.06715
   D58        1.01628  -0.00003  -0.00221   0.00035  -0.00185   1.01443
   D59        1.06576   0.00008  -0.00254   0.00168  -0.00089   1.06487
   D60       -3.09793  -0.00001  -0.00277   0.00093  -0.00183  -3.09976
   D61       -1.01692   0.00003  -0.00290   0.00164  -0.00126  -1.01818
   D62       -0.91896  -0.00021  -0.00594  -0.01993  -0.02582  -0.94478
   D63        2.17272   0.00001  -0.00686  -0.00814  -0.01478   2.15794
   D64       -3.05936  -0.00011  -0.00614  -0.01850  -0.02469  -3.08405
   D65        0.03233   0.00011  -0.00706  -0.00671  -0.01365   0.01868
   D66        1.17513  -0.00031  -0.00494  -0.02078  -0.02576   1.14937
   D67       -2.01637  -0.00008  -0.00586  -0.00899  -0.01472  -2.03109
   D68        2.97670   0.00013   0.00378   0.00531   0.00951   2.98620
   D69       -0.11178  -0.00012   0.00476  -0.00722  -0.00222  -0.11400
   D70       -2.98779  -0.00023  -0.00378  -0.00186  -0.00586  -2.99366
   D71        0.10419  -0.00001  -0.00484   0.00994   0.00505   0.10924
   D72        0.03815   0.00010  -0.00300  -0.00248  -0.00549   0.03265
   D73       -0.07427   0.00002   0.00226  -0.00967  -0.00707  -0.08134
   D74        2.23199  -0.00017   0.00780  -0.01364  -0.00537   2.22662
   D75       -1.03999   0.00002  -0.00165  -0.00014  -0.00177  -1.04176
   D76        1.08278  -0.00001  -0.00179  -0.00056  -0.00232   1.08046
   D77        3.10429  -0.00003  -0.00166  -0.00072  -0.00243   3.10186
   D78       -3.13277   0.00004  -0.00119   0.00015  -0.00102  -3.13378
   D79       -1.01000   0.00002  -0.00134  -0.00026  -0.00157  -1.01157
   D80        1.01151   0.00000  -0.00120  -0.00042  -0.00167   1.00984
   D81        1.06802   0.00001  -0.00173  -0.00023  -0.00194   1.06608
   D82       -3.09239  -0.00002  -0.00188  -0.00065  -0.00250  -3.09489
   D83       -1.07088  -0.00004  -0.00174  -0.00081  -0.00260  -1.07348
   D84       -0.26055   0.00005   0.02356  -0.00158   0.02191  -0.23864
   D85        2.87217  -0.00004   0.02203  -0.00511   0.01682   2.88899
   D86       -2.38258   0.00008   0.02377  -0.00126   0.02245  -2.36013
   D87        0.75014  -0.00001   0.02224  -0.00480   0.01736   0.76750
   D88        1.87407   0.00012   0.02383  -0.00088   0.02299   1.89706
   D89       -1.27639   0.00002   0.02230  -0.00442   0.01789  -1.25850
   D90        3.12991  -0.00011  -0.00343  -0.00197  -0.00546   3.12444
   D91        0.02619  -0.00004  -0.00094  -0.00249  -0.00342   0.02277
   D92       -0.00395  -0.00002  -0.00209   0.00112  -0.00101  -0.00496
   D93       -3.10766   0.00004   0.00041   0.00060   0.00103  -3.10663
   D94       -3.12532   0.00000   0.00083   0.00115   0.00206  -3.12326
   D95       -0.01955   0.00003   0.00030  -0.00015   0.00017  -0.01938
   D96        0.00955  -0.00007  -0.00030  -0.00153  -0.00178   0.00777
   D97        3.11532  -0.00004  -0.00083  -0.00283  -0.00367   3.11165
   D98       -0.00311   0.00011   0.00376  -0.00031   0.00347   0.00036
   D99       -2.92523   0.00014  -0.00388  -0.00556  -0.00931  -2.93454
   D100       3.10392   0.00005   0.00149   0.00016   0.00161   3.10553
   D101       0.18179   0.00008  -0.00615  -0.00509  -0.01117   0.17063
   D102      -0.01195   0.00015   0.00268   0.00141   0.00404  -0.00791
   D103       3.09444  -0.00005  -0.00128  -0.00345  -0.00479   3.08965
   D104      -3.11769   0.00012   0.00322   0.00271   0.00593  -3.11176
   D105      -0.01130  -0.00008  -0.00074  -0.00215  -0.00290  -0.01420
   D106       0.00917  -0.00016  -0.00390  -0.00067  -0.00456   0.00462
   D107       2.93100  -0.00004   0.00394   0.00506   0.00898   2.93998
   D108      -3.09791   0.00004   0.00008   0.00408   0.00414  -3.09377
   D109      -0.17609   0.00016   0.00791   0.00981   0.01768  -0.15840
   D110      -0.41073  -0.00031  -0.01978  -0.00186  -0.02223  -0.43296
   D111      -2.02906  -0.00001  -0.01447  -0.00540  -0.02001  -2.04907
   D112       1.26639   0.00047  -0.01378   0.00488  -0.00873   1.25766
   D113       2.87953  -0.00022  -0.02018   0.00235  -0.01761   2.86192
   D114       2.98999  -0.00038  -0.02856  -0.00836  -0.03752   2.95247
   D115       1.37165  -0.00008  -0.02325  -0.01190  -0.03530   1.33636
   D116      -1.61608   0.00040  -0.02256  -0.00162  -0.02402  -1.64009
   D117      -0.00294  -0.00029  -0.02896  -0.00416  -0.03290  -0.03584
   D118      -1.05518   0.00005   0.00263   0.00141   0.00400  -1.05118
   D119       3.10062  -0.00001   0.00337   0.00005   0.00346   3.10408
   D120       1.07788  -0.00002   0.00286   0.00053   0.00338   1.08126
   D121       1.05217   0.00006   0.00269   0.00140   0.00405   1.05622
   D122      -1.07521   0.00000   0.00342   0.00004   0.00351  -1.07171
   D123      -3.09796  -0.00001   0.00292   0.00051   0.00343  -3.09453
   D124      -3.13634   0.00004   0.00233   0.00121   0.00351  -3.13283
   D125       1.01947  -0.00002   0.00307  -0.00015   0.00296   1.02243
   D126      -1.00328  -0.00003   0.00256   0.00033   0.00289  -1.00039
   D127       0.50669  -0.00010  -0.01725  -0.00657  -0.02371   0.48298
   D128      -2.64552  -0.00025  -0.01968  -0.01224  -0.03172  -2.67724
   D129       2.63259   0.00000  -0.01805  -0.00485  -0.02293   2.60966
   D130      -0.51963  -0.00015  -0.02047  -0.01052  -0.03094  -0.55057
   D131      -1.62004  -0.00003  -0.01786  -0.00558  -0.02341  -1.64346
   D132       1.51093  -0.00018  -0.02028  -0.01125  -0.03143   1.47950
   D133       3.13014   0.00008   0.00733  -0.00609   0.00149   3.13162
   D134      -0.00087  -0.00004   0.00125  -0.00319  -0.00188  -0.00275
   D135      -0.00224   0.00021   0.00943  -0.00117   0.00846   0.00622
   D136      -3.13325   0.00009   0.00334   0.00173   0.00509  -3.12816
   D137      -3.13321  -0.00008  -0.00545   0.00395  -0.00177  -3.13498
   D138       0.01794   0.00002  -0.00325   0.00214  -0.00120   0.01674
   D139       0.00026  -0.00020  -0.00731  -0.00038  -0.00787  -0.00761
   D140      -3.13177  -0.00010  -0.00512  -0.00218  -0.00730  -3.13907
   D141       0.00346  -0.00015  -0.00823   0.00233  -0.00605  -0.00260
   D142       3.06843  -0.00003  -0.01938   0.00242  -0.01707   3.05135
   D143       3.13545  -0.00004  -0.00271  -0.00030  -0.00300   3.13245
   D144      -0.08276   0.00008  -0.01386  -0.00021  -0.01402  -0.09678
   D145       0.00190   0.00011   0.00248   0.00186   0.00443   0.00634
   D146      -3.12671   0.00008   0.00336  -0.00276   0.00078  -3.12593
   D147       3.13392   0.00001   0.00030   0.00367   0.00387   3.13780
   D148       0.00531  -0.00002   0.00117  -0.00096   0.00022   0.00553
   D149      -0.00325   0.00002   0.00344  -0.00255   0.00094  -0.00231
   D150      -3.07170  -0.00008   0.01412  -0.00241   0.01207  -3.05964
   D151       3.12553   0.00006   0.00257   0.00203   0.00454   3.13007
   D152       0.05708  -0.00005   0.01324   0.00217   0.01567   0.07275
   D153      -1.50621   0.00033  -0.00090   0.00484   0.00423  -1.50198
   D154       0.36434  -0.00024  -0.02130   0.00662  -0.01420   0.35015
   D155       1.74761  -0.00021  -0.01261  -0.00216  -0.01505   1.73256
   D156       3.10811  -0.00040  -0.00394  -0.00633  -0.00984   3.09827
   D157       1.54663   0.00047  -0.01376   0.00481  -0.00881   1.53782
   D158      -2.86600  -0.00010  -0.03415   0.00659  -0.02724  -2.89324
   D159      -1.48273  -0.00007  -0.02546  -0.00219  -0.02810  -1.51083
   D160      -0.12224  -0.00026  -0.01680  -0.00636  -0.02288  -0.14512
   D161       0.04021  -0.00002   0.00005   0.00633   0.00610   0.04631
   D162      -2.48693   0.00016   0.00526   0.00933   0.01417  -2.47277
   D163       1.84166  -0.00023  -0.00745   0.01051   0.00348   1.84514
   D164      -0.02799   0.00033   0.01247   0.00899   0.02155  -0.00643
   D165      -1.43414   0.00036   0.00397   0.01730   0.02184  -1.41230
   D166      -2.78099   0.00036  -0.00521   0.02116   0.01583  -2.76516
   D167      -0.44683  -0.00052  -0.01156   0.01400   0.00236  -0.44447
   D168      -2.31648   0.00004   0.00836   0.01247   0.02044  -2.29604
   D169       2.56055   0.00007  -0.00013   0.02079   0.02072   2.58127
   D170       1.21371   0.00007  -0.00932   0.02464   0.01471   1.22842
   D171       0.83117   0.00027   0.00924  -0.00001   0.00914   0.84032
   D172      -2.32926   0.00022   0.00876   0.00032   0.00905  -2.32021
   D173       0.05350  -0.00008   0.00371  -0.00050   0.00325   0.05675
   D174      -3.09826  -0.00018  -0.00493  -0.00478  -0.00961  -3.10787
   D175      -3.07027  -0.00003   0.00418  -0.00081   0.00335  -3.06692
   D176       0.06116  -0.00013  -0.00446  -0.00510  -0.00951   0.05165
   D177      -1.15508   0.00002   0.00034   0.00099   0.00131  -1.15377
   D178       0.88789   0.00003   0.00047   0.00101   0.00146   0.88935
   D179       3.01538   0.00002   0.00026   0.00123   0.00147   3.01686
   D180       1.96869  -0.00003  -0.00012   0.00131   0.00121   1.96990
   D181      -2.27153  -0.00002   0.00001   0.00133   0.00136  -2.27016
   D182      -0.14403  -0.00003  -0.00020   0.00155   0.00137  -0.14266
   D183       3.13115   0.00027  -0.01427   0.00022  -0.01424   3.11692
   D184       1.42136   0.00037  -0.01672   0.00063  -0.01653   1.40483
   D185      -1.57943  -0.00014  -0.01327  -0.00156  -0.01450  -1.59394
   D186      -0.12091  -0.00042  -0.01351  -0.00373  -0.01707  -0.13797
   D187      -1.59972  -0.00026   0.01312  -0.01576  -0.00247  -1.60219
   D188       0.42866  -0.00004   0.01262  -0.01422  -0.00153   0.42712
   D189       2.50266  -0.00012   0.01315  -0.01512  -0.00185   2.50081
   D190       1.55201  -0.00016   0.02173  -0.01149   0.01036   1.56237
   D191      -2.70279   0.00006   0.02124  -0.00994   0.01129  -2.69150
   D192      -0.62879  -0.00002   0.02177  -0.01085   0.01097  -0.61781
   D193       0.79296   0.00017  -0.00783   0.00858   0.00079   0.79375
   D194      -2.38311  -0.00017  -0.01235   0.00062  -0.01168  -2.39479
   D195      -1.27772   0.00023  -0.00735   0.00870   0.00142  -1.27631
   D196       1.82940  -0.00011  -0.01187   0.00074  -0.01106   1.81834
   D197       2.95524   0.00013  -0.00857   0.00866   0.00010   2.95535
   D198      -0.22082  -0.00022  -0.01309   0.00070  -0.01237  -0.23319
   D199       1.15701  -0.00023  -0.01785   0.00477  -0.01282   1.14419
   D200      -1.94790   0.00012  -0.01297   0.01321   0.00043  -1.94746
   D201      -0.00862   0.00025  -0.00023   0.01138   0.01112   0.00250
   D202      -2.98070   0.00034   0.00177   0.01302   0.01475  -2.96594
   D203       3.09769  -0.00009  -0.00490   0.00324  -0.00163   3.09606
   D204       0.12561   0.00000  -0.00290   0.00487   0.00200   0.12761
   D205       2.03091   0.00022   0.01126   0.00476   0.01671   2.04761
   D206      -2.67363   0.00005   0.00771   0.00843   0.01539  -2.65824
   D207       0.37005  -0.00060   0.00585  -0.00096   0.00417   0.37422
   D208      -1.26754   0.00008   0.01286   0.00089   0.01301  -1.25453
   D209      -2.22353  -0.00013  -0.02968   0.00616  -0.02352  -2.24705
   D210      -0.13357  -0.00011  -0.03093   0.00733  -0.02360  -0.15717
   D211       1.94120  -0.00018  -0.02957   0.00613  -0.02345   1.91775
   D212       1.08573  -0.00003  -0.02776   0.00782  -0.01993   1.06579
   D213      -3.10750  -0.00001  -0.02900   0.00899  -0.02001  -3.12751
   D214      -1.03273  -0.00008  -0.02765   0.00779  -0.01986  -1.05259
         Item               Value     Threshold  Converged?
 Maximum Force            0.002182     0.000450     NO 
 RMS     Force            0.000266     0.000300     YES
 Maximum Displacement     0.185678     0.001800     NO 
 RMS     Displacement     0.034385     0.001200     NO 
 Predicted change in Energy=-2.144283D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.467096   -2.874263   -2.953962
      2          6           0       -3.714081   -1.597478   -3.416966
      3          6           0       -2.381086   -1.403181   -2.748108
      4          6           0       -1.914684   -0.447427   -1.855111
      5          7           0       -1.297558   -2.274343   -2.940863
      6          6           0       -0.240225   -1.833221   -2.178338
      7          7           0       -0.582955   -0.726871   -1.505221
      8          6           0       -5.335354   -0.504555    0.097851
      9          6           0       -5.838392    0.654137    0.985929
     10          6           0       -5.112543    1.991575    0.694242
     11          6           0       -3.619807    1.866390    0.953963
     12          8           0       -3.155136    1.458411    2.056669
     13          8           0       -2.818828    2.176669   -0.091688
     14          6           0       -2.448686   -3.373071    3.725964
     15          6           0       -1.042270   -3.049894    4.275987
     16          6           0       -0.239274   -2.145764    3.376084
     17          6           0       -0.398558   -1.739250    2.060031
     18          7           0        0.927764   -1.494030    3.811656
     19          6           0        1.425429   -0.726309    2.788015
     20          7           0        0.639797   -0.860394    1.710681
     21          6           0        4.266089   -4.563937   -0.952815
     22          6           0        4.905182   -3.239278   -1.421795
     23          6           0        3.966069   -2.068293   -1.305896
     24          6           0        2.894499   -1.807584   -0.464026
     25          7           0        4.066387   -0.928335   -2.119458
     26          6           0        3.079525   -0.038962   -1.768765
     27          7           0        2.357828   -0.549859   -0.766055
     28          1           0       -5.438447   -2.944704   -3.457639
     29          1           0       -4.641839   -2.851085   -1.872564
     30          1           0       -3.903326   -3.786987   -3.189384
     31          1           0       -4.329838   -0.716715   -3.203719
     32          1           0       -3.586254   -1.629236   -4.509397
     33          1           0       -2.438512    0.403998   -1.449919
     34          1           0       -1.297483   -3.089759   -3.539822
     35          1           0        0.717829   -2.324921   -2.141692
     36          1           0       -4.273335   -0.711367    0.280977
     37          1           0       -5.459783   -0.263799   -0.967372
     38          1           0       -5.898288   -1.424700    0.303283
     39          1           0       -6.916301    0.798714    0.830588
     40          1           0       -5.691505    0.399230    2.042744
     41          1           0       -5.269211    2.306126   -0.343045
     42          1           0       -5.512737    2.774297    1.353309
     43          1           0       -3.037270   -2.458634    3.588536
     44          1           0       -2.985510   -4.024753    4.424227
     45          1           0       -2.389354   -3.893615    2.761687
     46          1           0       -1.145674   -2.573472    5.262321
     47          1           0       -0.493060   -3.989583    4.440769
     48          1           0       -1.185792   -1.983777    1.366911
     49          1           0        1.318706   -1.553799    4.743481
     50          1           0        2.286042   -0.078395    2.840431
     51          1           0        3.961082   -4.508049    0.099311
     52          1           0        3.382939   -4.812753   -1.553284
     53          1           0        4.984097   -5.386548   -1.045102
     54          1           0        5.233121   -3.343460   -2.466428
     55          1           0        5.812715   -3.047654   -0.830509
     56          1           0        2.483670   -2.416574    0.323024
     57          1           0        4.750117   -0.788886   -2.852728
     58          1           0        2.900780    0.917611   -2.228728
     59          8           0       -0.650836    1.450962    0.723525
     60          1           0       -1.008417    1.219915    1.610729
     61          1           0       -1.728995    1.889861    0.178069
     62          6           0        3.475971    2.634332    1.173040
     63          8           0        2.825620    1.654219    1.629070
     64          7           0        2.854108    3.700043    0.567538
     65          6           0        1.399883    3.812930    0.467735
     66          6           0        0.825619    3.218434   -0.825248
     67          8           0        1.214639    2.075766   -1.245522
     68          7           0       -0.135755    3.936518   -1.444987
     69          1           0        0.943763    3.224854    1.272784
     70          1           0        1.108865    4.863109    0.586286
     71          1           0        3.424309    4.447903    0.191847
     72          1           0       -0.420626    4.817791   -1.030086
     73          6           0       -0.946276    3.429480   -2.567568
     74          1           0       -0.924146    4.140988   -3.400347
     75          1           0       -0.525411    2.476024   -2.891635
     76          1           0       -1.976774    3.271149   -2.231226
     77          6           0        4.990322    2.714252    1.284047
     78          1           0        5.267161    2.806426    2.340891
     79          1           0        5.428183    1.782698    0.911112
     80          1           0        5.421965    3.558489    0.735910
     81         29           0        0.715173    0.306978    0.013800
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0978738      0.0713642      0.0654643
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5178.7912111376 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34057 LenP2D=  123804.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.42D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999963   -0.008331    0.002113   -0.000807 Ang=  -0.99 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47876421     A.U. after   18 cycles
            NFock= 18  Conv=0.39D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34057 LenP2D=  123804.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000158285   -0.000087167    0.000145694
      3        6           0.000096966   -0.000254495    0.000008393
      4        6          -0.000001912    0.000250290    0.000182290
      5        7          -0.000080236    0.000120143   -0.000054137
      6        6          -0.000160016    0.000051852    0.000054063
      7        7           0.000616671    0.000508622   -0.000792674
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000123363    0.000213229    0.000134834
     10        6           0.000074688   -0.000637562   -0.000012599
     11        6          -0.000200309   -0.000454903   -0.000188373
     12        8          -0.000293647    0.000049022    0.000240470
     13        8           0.003722619    0.001196563   -0.000305819
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000029135   -0.000056576    0.000088731
     16        6          -0.000162701    0.000079963    0.000232496
     17        6          -0.000178660   -0.000275506   -0.000242792
     18        7           0.000175115    0.000002984   -0.000178783
     19        6           0.000016132   -0.000444702    0.000276888
     20        7          -0.000109626    0.000953948   -0.000656033
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000036165    0.000115349   -0.000014540
     23        6           0.000098430   -0.000052919   -0.000518060
     24        6           0.000284965    0.000129444    0.000382620
     25        7          -0.000272228   -0.000455459    0.000062084
     26        6           0.000714131   -0.000001169   -0.000005543
     27        7          -0.000721562    0.001080400   -0.000620057
     28        1           0.000054498    0.000047150   -0.000018007
     29        1          -0.000076490    0.000043046   -0.000007347
     30        1          -0.000012950    0.000069904    0.000030268
     31        1           0.000041757    0.000140209   -0.000059711
     32        1          -0.000009804   -0.000131228   -0.000000461
     33        1          -0.000169713    0.000104105   -0.000025209
     34        1          -0.000020302    0.000016764   -0.000055019
     35        1          -0.000025283    0.000043600   -0.000005508
     36        1          -0.000018107    0.000010590    0.000007059
     37        1           0.000001424    0.000022942   -0.000006914
     38        1          -0.000039657   -0.000040129   -0.000039393
     39        1          -0.000017706   -0.000020542    0.000000686
     40        1          -0.000005114    0.000030519   -0.000063144
     41        1          -0.000014855    0.000060537    0.000006859
     42        1           0.000019423    0.000236612   -0.000055866
     43        1          -0.000006945   -0.000044415   -0.000021146
     44        1          -0.000006314    0.000001677   -0.000008401
     45        1           0.000014408    0.000003875   -0.000016607
     46        1          -0.000024907   -0.000023617   -0.000004400
     47        1          -0.000010238    0.000009422   -0.000067509
     48        1           0.000025756    0.000158239   -0.000005220
     49        1           0.000018059    0.000059910    0.000048858
     50        1          -0.000059873   -0.000050617   -0.000141891
     51        1           0.000020644    0.000013223    0.000004781
     52        1          -0.000050600    0.000032033    0.000020242
     53        1          -0.000005157   -0.000018544   -0.000001348
     54        1          -0.000065042    0.000051396    0.000019149
     55        1           0.000075617   -0.000070764    0.000019881
     56        1          -0.000091070    0.000016568    0.000240243
     57        1          -0.000038426    0.000029138    0.000115381
     58        1          -0.000213721   -0.000195195    0.000073315
     59        8          -0.003200985   -0.001103926   -0.000149059
     60        1           0.001611633    0.000507544   -0.000348361
     61        1          -0.001737953   -0.000417303   -0.000157950
     62        6           0.000286333    0.000407568    0.000004799
     63        8           0.000129431    0.000127951   -0.000984135
     64        7           0.000078458   -0.000671594    0.000127102
     65        6          -0.000181469    0.000042648    0.000007267
     66        6           0.000466257    0.000909957    0.000076231
     67        8          -0.000207528   -0.001545477   -0.000466796
     68        7          -0.000351683   -0.000188279    0.000224627
     69        1          -0.000037353    0.000023875    0.000040399
     70        1          -0.000114266    0.000015044   -0.000084693
     71        1          -0.000028290    0.000022271    0.000055473
     72        1           0.000171687   -0.000050726    0.000059779
     73        6           0.000159736   -0.000107087   -0.000153941
     74        1          -0.000103803    0.000012423    0.000006881
     75        1           0.000001769   -0.000034738    0.000042079
     76        1          -0.000064353    0.000135911    0.000064805
     77        6          -0.000043774   -0.000054895    0.000100725
     78        1           0.000024043    0.000012185   -0.000004081
     79        1          -0.000007684   -0.000000237    0.000011708
     80        1          -0.000007502    0.000005807    0.000022101
     81       29           0.000159465   -0.000479422    0.003386046
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003722619 RMS     0.000492376

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003479497 RMS     0.000258375
 Search for a local minimum.
 Step number  14 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14
 DE= -2.48D-04 DEPred=-2.14D-04 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 2.07D-01 DXNew= 3.0321D+00 6.2086D-01
 Trust test= 1.16D+00 RLast= 2.07D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00119   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00313   0.00382   0.00435   0.00482   0.00527
     Eigenvalues ---    0.00580   0.00661   0.00708   0.00728   0.00778
     Eigenvalues ---    0.00889   0.01181   0.01223   0.01260   0.01352
     Eigenvalues ---    0.01361   0.01380   0.01403   0.01441   0.01507
     Eigenvalues ---    0.01582   0.01591   0.01670   0.01804   0.01825
     Eigenvalues ---    0.01840   0.01921   0.01925   0.01966   0.02009
     Eigenvalues ---    0.02098   0.02118   0.02197   0.02260   0.02274
     Eigenvalues ---    0.02289   0.02305   0.02583   0.02619   0.02722
     Eigenvalues ---    0.02894   0.03144   0.03384   0.03545   0.03598
     Eigenvalues ---    0.03708   0.04007   0.04081   0.04308   0.04646
     Eigenvalues ---    0.04860   0.04980   0.05302   0.05373   0.05377
     Eigenvalues ---    0.05380   0.05381   0.05397   0.05417   0.05422
     Eigenvalues ---    0.05476   0.05508   0.05524   0.05537   0.05653
     Eigenvalues ---    0.06427   0.06816   0.06881   0.07049   0.07260
     Eigenvalues ---    0.07401   0.07474   0.07617   0.07708   0.07791
     Eigenvalues ---    0.08262   0.08884   0.09086   0.09247   0.09379
     Eigenvalues ---    0.09499   0.09569   0.09788   0.10076   0.10472
     Eigenvalues ---    0.11261   0.11773   0.12273   0.12620   0.12872
     Eigenvalues ---    0.12961   0.13029   0.13565   0.14002   0.14992
     Eigenvalues ---    0.15837   0.15860   0.15940   0.15977   0.15981
     Eigenvalues ---    0.15986   0.15996   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16005
     Eigenvalues ---    0.16007   0.16028   0.16051   0.16083   0.16261
     Eigenvalues ---    0.16481   0.17793   0.18030   0.19891   0.21281
     Eigenvalues ---    0.21481   0.21542   0.21913   0.22182   0.22338
     Eigenvalues ---    0.22525   0.22761   0.22884   0.23019   0.23472
     Eigenvalues ---    0.23491   0.24317   0.24670   0.24715   0.24952
     Eigenvalues ---    0.25178   0.25255   0.25412   0.25551   0.27293
     Eigenvalues ---    0.27683   0.28021   0.28107   0.28121   0.28203
     Eigenvalues ---    0.29449   0.30562   0.31309   0.31436   0.31688
     Eigenvalues ---    0.32015   0.33593   0.33626   0.33640   0.33688
     Eigenvalues ---    0.33694   0.33752   0.33761   0.33775   0.33812
     Eigenvalues ---    0.33859   0.33963   0.33973   0.33981   0.34027
     Eigenvalues ---    0.34043   0.34059   0.34075   0.34093   0.34102
     Eigenvalues ---    0.34122   0.34150   0.34165   0.34174   0.34176
     Eigenvalues ---    0.34227   0.34232   0.34259   0.34265   0.34283
     Eigenvalues ---    0.34602   0.35064   0.35172   0.35953   0.36306
     Eigenvalues ---    0.36310   0.36327   0.36356   0.36367   0.39119
     Eigenvalues ---    0.39443   0.39717   0.42410   0.42549   0.42707
     Eigenvalues ---    0.45106   0.45162   0.45244   0.45492   0.45595
     Eigenvalues ---    0.45606   0.45698   0.45740   0.48713   0.48787
     Eigenvalues ---    0.48970   0.49233   0.49381   0.54832   0.54988
     Eigenvalues ---    0.55164   0.55693   0.55731   0.71459   0.71586
     Eigenvalues ---    0.747171000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-8.02612224D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.90956    0.50004   -0.55323   -0.12393    0.26757
 Iteration  1 RMS(Cart)=  0.03309228 RMS(Int)=  0.00039971
 Iteration  2 RMS(Cart)=  0.00088171 RMS(Int)=  0.00008573
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00008573
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69436  -0.00020   0.00000   0.00000   0.00000  -7.69436
    Y1        4.79988   0.00029   0.00000   0.00000   0.00000   4.79988
    Z1        6.72643   0.00003   0.00000   0.00000   0.00000   6.72643
    X8       -9.88380   0.00011   0.00000   0.00000   0.00000  -9.88380
    Y8        1.69836  -0.00015   0.00000   0.00000   0.00000   1.69836
    Z8        0.27727   0.00002   0.00000   0.00000   0.00000   0.27727
   X14       -4.28474  -0.00008   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833   0.00001   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63735  -0.00011   0.00000   0.00000   0.00000  -5.63735
   X21        8.85522   0.00003   0.00000   0.00000   0.00000   8.85522
   Y21        7.56515   0.00005   0.00000   0.00000   0.00000   7.56515
   Z21        2.81229   0.00014   0.00000   0.00000   0.00000   2.81229
    R1        2.93461  -0.00019   0.00079  -0.00049   0.00024   2.93484
    R2        2.07197  -0.00005   0.00008  -0.00018  -0.00005   2.07191
    R3        2.07052   0.00003   0.00008  -0.00015  -0.00001   2.07050
    R4        2.07554   0.00005  -0.00027   0.00005  -0.00028   2.07526
    R5        2.84214  -0.00002   0.00018  -0.00040  -0.00026   2.84187
    R6        2.07042  -0.00011   0.00012  -0.00020  -0.00009   2.07033
    R7        2.07935   0.00002  -0.00002   0.00005   0.00003   2.07937
    R8        2.62423  -0.00029   0.00019  -0.00043  -0.00016   2.62407
    R9        2.65243  -0.00005   0.00010  -0.00006   0.00001   2.65244
   R10        2.65506   0.00014  -0.00001   0.00069   0.00068   2.65573
   R11        2.03837   0.00004  -0.00052   0.00040  -0.00012   2.03824
   R12        2.60068   0.00005  -0.00018  -0.00027  -0.00053   2.60015
   R13        1.91195  -0.00003   0.00009  -0.00001   0.00008   1.91203
   R14        2.53150   0.00009  -0.00020   0.00029   0.00006   2.53156
   R15        2.03616  -0.00001  -0.00007   0.00006  -0.00002   2.03614
   R16        4.25142  -0.00042  -0.01485  -0.02014  -0.03499   4.21643
   R17        2.91796  -0.00002  -0.00009   0.00045   0.00026   2.91822
   R18        2.07370  -0.00002   0.00009  -0.00001   0.00015   2.07385
   R19        2.07711  -0.00002  -0.00002  -0.00011  -0.00015   2.07696
   R20        2.07506  -0.00002   0.00001  -0.00011  -0.00009   2.07497
   R21        2.92796   0.00036  -0.00028   0.00133   0.00104   2.92900
   R22        2.07605   0.00002  -0.00014  -0.00006  -0.00020   2.07585
   R23        2.07303   0.00007  -0.00002   0.00018   0.00016   2.07319
   R24        2.87300  -0.00002  -0.00038  -0.00075  -0.00107   2.87192
   R25        2.06962  -0.00002  -0.00002  -0.00026  -0.00028   2.06934
   R26        2.07627  -0.00010  -0.00007  -0.00027  -0.00034   2.07593
   R27        2.38908  -0.00012  -0.00204  -0.00284  -0.00494   2.38414
   R28        2.55723   0.00014   0.00238   0.00434   0.00668   2.56391
   R29        4.16776   0.00012   0.02564   0.03765   0.06333   4.23108
   R30        2.18977  -0.00348  -0.01810  -0.04896  -0.06699   2.12278
   R31        2.91837  -0.00005  -0.00023   0.00035   0.00009   2.91846
   R32        2.07140   0.00004  -0.00005   0.00014   0.00010   2.07150
   R33        2.07047   0.00001  -0.00007   0.00010  -0.00003   2.07044
   R34        2.07381  -0.00001   0.00010  -0.00011   0.00006   2.07387
   R35        2.84846  -0.00016   0.00024  -0.00016   0.00015   2.84861
   R36        2.07915   0.00001   0.00001   0.00004   0.00005   2.07920
   R37        2.08024   0.00000   0.00002   0.00000   0.00002   2.08026
   R38        2.62027  -0.00024   0.00014  -0.00059  -0.00033   2.61994
   R39        2.65670   0.00020  -0.00018   0.00074   0.00049   2.65719
   R40        2.65412  -0.00011  -0.00004  -0.00026  -0.00018   2.65393
   R41        2.03525   0.00000  -0.00005   0.00015   0.00009   2.03534
   R42        2.59444   0.00012  -0.00020   0.00020  -0.00006   2.59438
   R43        1.91293  -0.00002   0.00003  -0.00006  -0.00003   1.91290
   R44        2.53241  -0.00009   0.00046  -0.00036   0.00012   2.53252
   R45        2.03810   0.00002   0.00027   0.00027   0.00054   2.03864
   R46        3.89478   0.00067  -0.00683  -0.00111  -0.00786   3.88692
   R47        2.91723   0.00002  -0.00052  -0.00002  -0.00054   2.91668
   R48        2.07278  -0.00001   0.00005   0.00002   0.00011   2.07289
   R49        2.07218   0.00006  -0.00010   0.00024   0.00010   2.07229
   R50        2.07073  -0.00002   0.00002  -0.00007  -0.00005   2.07068
   R51        2.84501  -0.00003   0.00010  -0.00007   0.00003   2.84504
   R52        2.07840  -0.00001   0.00005   0.00006   0.00011   2.07851
   R53        2.07866   0.00006   0.00005   0.00011   0.00015   2.07881
   R54        2.62187  -0.00029   0.00041  -0.00068  -0.00024   2.62163
   R55        2.65333   0.00033  -0.00035   0.00084   0.00046   2.65379
   R56        2.64637  -0.00004   0.00071   0.00067   0.00140   2.64777
   R57        2.03450  -0.00010   0.00009  -0.00018  -0.00009   2.03442
   R58        2.59648  -0.00029   0.00054  -0.00047   0.00004   2.59652
   R59        1.91284   0.00004  -0.00007   0.00003  -0.00004   1.91281
   R60        2.52637   0.00036  -0.00072  -0.00016  -0.00087   2.52550
   R61        2.03402   0.00025  -0.00045   0.00032  -0.00012   2.03390
   R62        3.79861  -0.00027   0.00490  -0.00044   0.00448   3.80309
   R63        1.85961  -0.00016  -0.00043  -0.00078  -0.00114   1.85847
   R64        2.42929  -0.00178   0.03053   0.03928   0.06988   2.49918
   R65        3.62433   0.00058  -0.00475  -0.00141  -0.00609   3.61824
   R66        2.38401   0.00028  -0.00073  -0.00084  -0.00151   2.38249
   R67        2.59732   0.00061   0.00038   0.00195   0.00234   2.59965
   R68        2.87336  -0.00005   0.00047   0.00029   0.00076   2.87412
   R69        5.63067   0.00062   0.07713   0.13096   0.20806   5.83873
   R70        2.76280   0.00021  -0.00034   0.00007  -0.00033   2.76247
   R71        1.91373  -0.00002   0.00007  -0.00010  -0.00003   1.91370
   R72        2.89998  -0.00001  -0.00008   0.00001   0.00001   2.89999
   R73        2.07180   0.00001  -0.00012  -0.00015  -0.00027   2.07153
   R74        2.07149   0.00005   0.00012   0.00026   0.00038   2.07187
   R75        2.41535  -0.00075   0.00023  -0.00112  -0.00081   2.41453
   R76        2.55215   0.00036  -0.00024   0.00046   0.00022   2.55237
   R77        4.21030   0.00069  -0.02278  -0.00876  -0.03159   4.17871
   R78        1.91780  -0.00006   0.00004  -0.00016  -0.00012   1.91769
   R79        2.78645  -0.00003   0.00040   0.00001   0.00041   2.78685
   R80        2.07031  -0.00001  -0.00007   0.00025   0.00018   2.07049
   R81        2.06251  -0.00001  -0.00009   0.00003  -0.00006   2.06245
   R82        2.07020   0.00008  -0.00016   0.00031   0.00015   2.07035
   R83        2.07186   0.00001  -0.00003  -0.00001  -0.00004   2.07182
   R84        2.06888   0.00000  -0.00001   0.00004   0.00003   2.06891
   R85        2.06966   0.00000   0.00005   0.00006   0.00011   2.06977
    A1        1.92350   0.00002  -0.00026  -0.00017  -0.00044   1.92306
    A2        1.93286   0.00008  -0.00049   0.00059   0.00010   1.93296
    A3        1.95027   0.00005  -0.00030  -0.00026  -0.00051   1.94977
    A4        1.88963  -0.00006   0.00024  -0.00001   0.00016   1.88979
    A5        1.87851  -0.00006   0.00071  -0.00007   0.00065   1.87917
    A6        1.88704  -0.00004   0.00015  -0.00009   0.00008   1.88711
    A7        1.98602  -0.00013   0.00097  -0.00100  -0.00013   1.98589
    A8        1.90752   0.00002  -0.00018   0.00008  -0.00002   1.90750
    A9        1.90562   0.00008  -0.00062   0.00086   0.00022   1.90584
   A10        1.88358   0.00004   0.00008   0.00008   0.00018   1.88376
   A11        1.92015   0.00002  -0.00024   0.00003  -0.00019   1.91996
   A12        1.85639  -0.00002  -0.00007   0.00001  -0.00007   1.85632
   A13        2.30847  -0.00009   0.00042  -0.00039   0.00017   2.30863
   A14        2.14473   0.00009  -0.00009  -0.00001  -0.00026   2.14446
   A15        1.82989   0.00000  -0.00037   0.00042   0.00009   1.82999
   A16        1.91941   0.00016   0.00017  -0.00017  -0.00009   1.91932
   A17        2.24173  -0.00022  -0.00038  -0.00223  -0.00254   2.23919
   A18        2.12204   0.00006   0.00017   0.00240   0.00263   2.12468
   A19        1.89447  -0.00001   0.00023  -0.00023   0.00000   1.89447
   A20        2.19145   0.00000  -0.00008   0.00018   0.00010   2.19155
   A21        2.19726   0.00001  -0.00015   0.00005  -0.00010   2.19716
   A22        1.92470   0.00004   0.00002   0.00030   0.00032   1.92503
   A23        2.16000  -0.00005   0.00033  -0.00018   0.00013   2.16013
   A24        2.19848   0.00001  -0.00034  -0.00012  -0.00047   2.19801
   A25        1.85629  -0.00020  -0.00006  -0.00035  -0.00036   1.85593
   A26        2.24422  -0.00015  -0.00401  -0.00345  -0.00699   2.23723
   A27        2.17872   0.00035   0.00306   0.00421   0.00713   2.18585
   A28        1.93985   0.00003   0.00036   0.00045   0.00081   1.94066
   A29        1.93493   0.00004  -0.00041   0.00041   0.00003   1.93496
   A30        1.93284  -0.00011   0.00058  -0.00080  -0.00019   1.93266
   A31        1.88869  -0.00001  -0.00024  -0.00012  -0.00040   1.88829
   A32        1.88284   0.00003  -0.00041  -0.00004  -0.00050   1.88234
   A33        1.88265   0.00002   0.00010   0.00010   0.00021   1.88286
   A34        1.96800   0.00057  -0.00125   0.00217   0.00094   1.96894
   A35        1.91460  -0.00017   0.00007  -0.00063  -0.00060   1.91400
   A36        1.91355  -0.00016   0.00027   0.00044   0.00073   1.91428
   A37        1.89592  -0.00019   0.00027  -0.00167  -0.00140   1.89452
   A38        1.89569  -0.00016   0.00079   0.00020   0.00099   1.89668
   A39        1.87358   0.00009  -0.00009  -0.00066  -0.00075   1.87283
   A40        1.93556   0.00014  -0.00038  -0.00164  -0.00184   1.93372
   A41        1.93821   0.00000  -0.00020  -0.00052  -0.00077   1.93745
   A42        1.90856  -0.00022   0.00117  -0.00096   0.00015   1.90871
   A43        1.90276   0.00001  -0.00017   0.00092   0.00071   1.90347
   A44        1.89000  -0.00003  -0.00025   0.00074   0.00042   1.89042
   A45        1.88749   0.00010  -0.00017   0.00158   0.00143   1.88892
   A46        2.13702  -0.00006   0.00227   0.00347   0.00582   2.14284
   A47        2.01560   0.00034  -0.00297  -0.00210  -0.00501   2.01059
   A48        2.12988  -0.00028   0.00046  -0.00107  -0.00073   2.12915
   A49        1.78881  -0.00054  -0.00098  -0.00464  -0.00568   1.78313
   A50        1.89658   0.00029   0.00262   0.00643   0.00907   1.90565
   A51        1.93808  -0.00004   0.00033  -0.00015   0.00019   1.93827
   A52        1.92164   0.00001   0.00002   0.00016   0.00022   1.92186
   A53        1.94225  -0.00001  -0.00005   0.00023   0.00015   1.94241
   A54        1.88916   0.00001   0.00006  -0.00016  -0.00007   1.88909
   A55        1.89081   0.00003  -0.00035  -0.00009  -0.00049   1.89031
   A56        1.88005   0.00001  -0.00002   0.00000  -0.00003   1.88002
   A57        1.98018  -0.00022   0.00049  -0.00023   0.00044   1.98061
   A58        1.90108   0.00007   0.00006  -0.00019  -0.00020   1.90087
   A59        1.90607   0.00004  -0.00015   0.00040   0.00022   1.90630
   A60        1.90238   0.00005  -0.00008  -0.00043  -0.00055   1.90183
   A61        1.91305   0.00010  -0.00041   0.00065   0.00019   1.91324
   A62        1.85702  -0.00004   0.00005  -0.00021  -0.00014   1.85688
   A63        2.32033  -0.00019   0.00066  -0.00017   0.00069   2.32103
   A64        2.13568   0.00013  -0.00068   0.00015  -0.00071   2.13497
   A65        1.82711   0.00006   0.00002  -0.00001   0.00000   1.82711
   A66        1.91199  -0.00004   0.00008  -0.00052  -0.00044   1.91155
   A67        2.25007  -0.00009   0.00028  -0.00032  -0.00004   2.25003
   A68        2.12044   0.00013  -0.00037   0.00082   0.00045   2.12089
   A69        1.90618  -0.00008   0.00003   0.00036   0.00041   1.90660
   A70        2.18759   0.00001   0.00010  -0.00009  -0.00001   2.18758
   A71        2.18874   0.00007  -0.00022  -0.00032  -0.00056   2.18818
   A72        1.90810  -0.00013   0.00009  -0.00113  -0.00094   1.90716
   A73        2.20055  -0.00003   0.00058   0.00087   0.00139   2.20194
   A74        2.17364   0.00016  -0.00066  -0.00001  -0.00073   2.17291
   A75        1.87137   0.00018  -0.00024   0.00130   0.00096   1.87232
   A76        2.19722   0.00016   0.00171   0.00160   0.00340   2.20062
   A77        2.19416  -0.00036   0.00105  -0.00202  -0.00141   2.19275
   A78        1.94207   0.00001  -0.00022   0.00025   0.00001   1.94208
   A79        1.94097   0.00004   0.00013   0.00026   0.00041   1.94138
   A80        1.92551  -0.00003   0.00007  -0.00012  -0.00005   1.92546
   A81        1.88901  -0.00002  -0.00014  -0.00015  -0.00029   1.88871
   A82        1.87679   0.00000   0.00020  -0.00015   0.00002   1.87681
   A83        1.88732  -0.00001  -0.00003  -0.00012  -0.00012   1.88720
   A84        1.96686  -0.00015   0.00101   0.00062   0.00164   1.96851
   A85        1.90785   0.00007  -0.00046   0.00091   0.00041   1.90826
   A86        1.90471   0.00003   0.00019  -0.00071  -0.00048   1.90423
   A87        1.91005   0.00004  -0.00062   0.00032  -0.00030   1.90975
   A88        1.91534   0.00004  -0.00016  -0.00131  -0.00148   1.91386
   A89        1.85569  -0.00002  -0.00003   0.00015   0.00012   1.85581
   A90        2.31127  -0.00035   0.00227   0.00016   0.00248   2.31375
   A91        2.14398   0.00027  -0.00225  -0.00041  -0.00272   2.14127
   A92        1.82782   0.00009  -0.00002   0.00018   0.00016   1.82799
   A93        1.91121   0.00005  -0.00005  -0.00035  -0.00039   1.91082
   A94        2.25494  -0.00004   0.00019  -0.00001   0.00018   2.25512
   A95        2.11701  -0.00001  -0.00017   0.00039   0.00021   2.11722
   A96        1.90320  -0.00010  -0.00004  -0.00007  -0.00011   1.90309
   A97        2.18934   0.00004   0.00014   0.00008   0.00021   2.18955
   A98        2.19059   0.00005  -0.00002  -0.00004  -0.00007   2.19052
   A99        1.90901   0.00004   0.00032  -0.00007   0.00029   1.90929
   A100       2.19624   0.00010  -0.00106   0.00070  -0.00039   2.19586
   A101       2.17790  -0.00015   0.00078  -0.00064   0.00011   2.17801
   A102       1.87350  -0.00008  -0.00018   0.00027   0.00006   1.87356
   A103       2.22979   0.00058  -0.00405  -0.00092  -0.00495   2.22485
   A104       2.17636  -0.00050   0.00364   0.00109   0.00453   2.18089
   A105       1.72941   0.00082  -0.00427   0.00020  -0.00407   1.72534
   A106       2.04024  -0.00063   0.00054  -0.00596  -0.00548   2.03476
   A107       2.27048  -0.00025   0.00179   0.00475   0.00655   2.27703
   A108       2.10667  -0.00109  -0.00111  -0.00874  -0.00967   2.09701
   A109       2.12751   0.00005   0.00087   0.00041   0.00121   2.12872
   A110       2.12688   0.00009  -0.00015   0.00057   0.00046   2.12734
   A111       2.02865  -0.00014  -0.00073  -0.00097  -0.00166   2.02699
   A112       2.11818  -0.00032  -0.01398  -0.02399  -0.03777   2.08041
   A113       2.14121  -0.00015   0.00165   0.00042   0.00183   2.14305
   A114       2.07291   0.00010  -0.00096  -0.00004  -0.00096   2.07195
   A115       2.06884   0.00006  -0.00070  -0.00042  -0.00106   2.06777
   A116       1.98212  -0.00020   0.00118  -0.00082   0.00029   1.98241
   A117       1.89893   0.00006  -0.00021  -0.00056  -0.00085   1.89807
   A118       1.90780   0.00014  -0.00024   0.00116   0.00103   1.90883
   A119       1.82886   0.00008  -0.00046   0.00152   0.00117   1.83002
   A120       1.94219  -0.00001  -0.00054  -0.00046  -0.00107   1.94111
   A121       1.90077  -0.00006   0.00025  -0.00088  -0.00063   1.90014
   A122       2.10538   0.00023  -0.00028  -0.00050  -0.00056   2.10481
   A123       2.03424  -0.00006   0.00026   0.00154   0.00169   2.03593
   A124       2.14256  -0.00017   0.00015  -0.00146  -0.00141   2.14115
   A125       2.04391  -0.00012   0.00392   0.00113   0.00545   2.04936
   A126       2.06454  -0.00006   0.00046   0.00019   0.00065   2.06518
   A127       2.16254  -0.00003  -0.00004  -0.00152  -0.00156   2.16098
   A128       2.04379   0.00009   0.00026   0.00153   0.00179   2.04558
   A129       1.92227   0.00008  -0.00021   0.00147   0.00125   1.92353
   A130       1.89071   0.00000  -0.00025  -0.00115  -0.00140   1.88930
   A131       1.91031   0.00012   0.00084   0.00161   0.00245   1.91276
   A132       1.91119  -0.00004  -0.00018   0.00013  -0.00005   1.91114
   A133       1.92436  -0.00007  -0.00030  -0.00064  -0.00094   1.92342
   A134       1.90459  -0.00009   0.00010  -0.00145  -0.00135   1.90324
   A135       1.90315   0.00004  -0.00041  -0.00003  -0.00044   1.90271
   A136       1.90575  -0.00002   0.00002  -0.00007  -0.00005   1.90570
   A137       1.97849  -0.00002   0.00031   0.00023   0.00055   1.97904
   A138       1.87434  -0.00001  -0.00002  -0.00015  -0.00017   1.87417
   A139       1.89453   0.00001   0.00017   0.00016   0.00033   1.89486
   A140       1.90476   0.00000  -0.00009  -0.00016  -0.00025   1.90450
   A141       1.84888  -0.00014   0.00319   0.00402   0.00727   1.85615
   A142       1.58449  -0.00009   0.00312   0.00509   0.00804   1.59253
   A143       1.68403   0.00063   0.00679   0.01262   0.01968   1.70371
   A144       1.68357   0.00041   0.00682   0.01738   0.02419   1.70776
   A145       1.67887  -0.00006  -0.00136  -0.00462  -0.00590   1.67298
   A146       1.57792  -0.00048   0.00421  -0.00627  -0.00222   1.57570
   A147       1.40573  -0.00025  -0.00609  -0.01354  -0.01963   1.38610
   A148       1.39412   0.00013  -0.00868  -0.00973  -0.01831   1.37581
   A149       1.50667   0.00053  -0.00793   0.00365  -0.00451   1.50216
   A150       1.60497  -0.00056  -0.00167  -0.00588  -0.00756   1.59742
   A151       1.46590  -0.00020  -0.00021  -0.00188  -0.00267   1.46322
   A152       1.35786   0.00005  -0.00433  -0.00674  -0.01117   1.34669
   A153       3.18343  -0.00043   0.00594  -0.01009  -0.00418   3.17926
   A154       3.25461  -0.00039  -0.00290  -0.00952  -0.01235   3.24225
   A155       3.53245   0.00028   0.01001   0.02140   0.03146   3.56391
   A156       3.26852   0.00054   0.00991   0.01771   0.02773   3.29624
   A157       3.37675  -0.00072  -0.00504  -0.00384  -0.00904   3.36771
   A158       2.98830  -0.00002  -0.00629  -0.00656  -0.01288   2.97542
   A159       3.08822  -0.00043   0.00776  -0.00121   0.00673   3.09495
   A160       3.29789  -0.00043   0.00679  -0.00556   0.00104   3.29893
    D1        3.11685   0.00001  -0.00322   0.00274  -0.00050   3.11634
    D2        1.01016   0.00004  -0.00385   0.00325  -0.00064   1.00951
    D3       -1.01383   0.00000  -0.00332   0.00272  -0.00067  -1.01450
    D4        1.02637   0.00002  -0.00304   0.00248  -0.00048   1.02588
    D5       -1.08032   0.00005  -0.00366   0.00300  -0.00062  -1.08094
    D6       -3.10431   0.00001  -0.00314   0.00246  -0.00065  -3.10496
    D7       -1.07854  -0.00002  -0.00270   0.00237  -0.00031  -1.07885
    D8        3.09795   0.00001  -0.00332   0.00288  -0.00044   3.09751
    D9        1.07397  -0.00003  -0.00279   0.00234  -0.00048   1.07349
   D10       -1.97399  -0.00005   0.01570   0.00467   0.02028  -1.95371
   D11        1.14978  -0.00008   0.01433   0.00613   0.02037   1.17016
   D12        0.14607  -0.00009   0.01616   0.00418   0.02031   0.16638
   D13       -3.01335  -0.00012   0.01478   0.00564   0.02040  -2.99295
   D14        2.16462  -0.00007   0.01600   0.00424   0.02023   2.18485
   D15       -0.99479  -0.00011   0.01462   0.00571   0.02032  -0.97447
   D16        3.12235   0.00018   0.00051  -0.00309  -0.00257   3.11979
   D17       -0.01870   0.00001  -0.00360  -0.00084  -0.00446  -0.02316
   D18       -0.00375   0.00021   0.00171  -0.00436  -0.00265  -0.00640
   D19        3.13838   0.00003  -0.00241  -0.00211  -0.00454   3.13384
   D20       -3.12582  -0.00010  -0.00017  -0.00022  -0.00038  -3.12620
   D21        0.01454  -0.00005   0.00035   0.00188   0.00222   0.01676
   D22        0.00213  -0.00013  -0.00121   0.00089  -0.00031   0.00183
   D23       -3.14070  -0.00007  -0.00069   0.00299   0.00229  -3.13840
   D24        0.00401  -0.00022  -0.00158   0.00627   0.00466   0.00867
   D25       -3.04451  -0.00031   0.00564   0.00119   0.00671  -3.03780
   D26       -3.13808  -0.00005   0.00218   0.00420   0.00641  -3.13167
   D27        0.09659  -0.00015   0.00940  -0.00088   0.00845   0.10504
   D28        0.00031   0.00000   0.00027   0.00306   0.00331   0.00361
   D29        3.13990   0.00008  -0.00189   0.00206   0.00015   3.14006
   D30       -3.14004  -0.00006  -0.00025   0.00096   0.00070  -3.13935
   D31       -0.00045   0.00002  -0.00241  -0.00005  -0.00246  -0.00291
   D32       -0.00260   0.00013   0.00078  -0.00565  -0.00483  -0.00743
   D33        3.05037   0.00019  -0.00641  -0.00132  -0.00774   3.04263
   D34        3.14105   0.00005   0.00300  -0.00461  -0.00160   3.13945
   D35       -0.08917   0.00011  -0.00419  -0.00028  -0.00450  -0.09367
   D36        1.72011  -0.00010  -0.00042  -0.01409  -0.01445   1.70566
   D37       -2.87592  -0.00019  -0.00054  -0.01725  -0.01787  -2.89379
   D38        0.10938   0.00023  -0.00733  -0.01169  -0.01891   0.09047
   D39       -1.36811   0.00033  -0.00818  -0.01289  -0.02118  -1.38929
   D40       -1.31263  -0.00018   0.00818  -0.01971  -0.01149  -1.32412
   D41        0.37453  -0.00027   0.00806  -0.02286  -0.01491   0.35962
   D42       -2.92336   0.00016   0.00128  -0.01730  -0.01595  -2.93931
   D43        1.88234   0.00026   0.00042  -0.01850  -0.01822   1.86412
   D44        1.08860   0.00003   0.00363   0.00157   0.00522   1.09383
   D45       -3.07914   0.00005   0.00318   0.00046   0.00364  -3.07550
   D46       -1.02581  -0.00003   0.00327  -0.00045   0.00281  -1.02300
   D47       -1.01280   0.00000   0.00397   0.00115   0.00516  -1.00763
   D48        1.10265   0.00002   0.00352   0.00004   0.00358   1.10623
   D49       -3.12721  -0.00007   0.00361  -0.00087   0.00275  -3.12446
   D50       -3.10196   0.00002   0.00373   0.00128   0.00500  -3.09695
   D51       -0.98651   0.00004   0.00328   0.00017   0.00342  -0.98309
   D52        1.06682  -0.00005   0.00337  -0.00074   0.00259   1.06941
   D53       -1.05967  -0.00009   0.00231  -0.00553  -0.00329  -1.06296
   D54        1.05889   0.00002   0.00170  -0.00584  -0.00416   1.05472
   D55        3.14046   0.00001   0.00211  -0.00482  -0.00277   3.13769
   D56        3.09748  -0.00011   0.00285  -0.00499  -0.00216   3.09532
   D57       -1.06715  -0.00001   0.00225  -0.00530  -0.00303  -1.07018
   D58        1.01443  -0.00002   0.00265  -0.00428  -0.00164   1.01279
   D59        1.06487  -0.00002   0.00239  -0.00341  -0.00105   1.06382
   D60       -3.09976   0.00008   0.00178  -0.00372  -0.00192  -3.10168
   D61       -1.01818   0.00007   0.00218  -0.00270  -0.00053  -1.01871
   D62       -0.94478   0.00016  -0.00408  -0.02747  -0.03156  -0.97634
   D63        2.15794   0.00011  -0.01043  -0.01896  -0.02935   2.12859
   D64       -3.08405   0.00006  -0.00346  -0.02637  -0.02988  -3.11393
   D65        0.01868   0.00001  -0.00982  -0.01785  -0.02767  -0.00899
   D66        1.14937  -0.00005  -0.00303  -0.02917  -0.03221   1.11716
   D67       -2.03109  -0.00009  -0.00938  -0.02066  -0.03000  -2.06110
   D68        2.98620   0.00013  -0.00311   0.00286  -0.00004   2.98617
   D69       -0.11400   0.00017   0.00372  -0.00619  -0.00232  -0.11632
   D70       -2.99366  -0.00021   0.00623  -0.00740  -0.00121  -2.99487
   D71        0.10924  -0.00025  -0.00005   0.00119   0.00114   0.11038
   D72        0.03265   0.00012  -0.00628   0.00270  -0.00371   0.02895
   D73       -0.08134   0.00018  -0.00236  -0.00424  -0.00668  -0.08802
   D74        2.22662   0.00027  -0.00256  -0.00914  -0.01169   2.21492
   D75       -1.04176   0.00002  -0.00042   0.00081   0.00045  -1.04131
   D76        1.08046  -0.00002  -0.00015  -0.00003  -0.00011   1.08034
   D77        3.10186   0.00000  -0.00013  -0.00016  -0.00027   3.10160
   D78       -3.13378   0.00002  -0.00072   0.00100   0.00027  -3.13352
   D79       -1.01157  -0.00001  -0.00045   0.00017  -0.00029  -1.01186
   D80        1.00984   0.00001  -0.00044   0.00003  -0.00045   1.00939
   D81        1.06608   0.00002  -0.00068   0.00075   0.00006   1.06614
   D82       -3.09489  -0.00002  -0.00040  -0.00009  -0.00050  -3.09539
   D83       -1.07348   0.00000  -0.00039  -0.00022  -0.00066  -1.07414
   D84       -0.23864   0.00005  -0.00439  -0.00387  -0.00830  -0.24694
   D85        2.88899   0.00003  -0.00268  -0.00757  -0.01030   2.87869
   D86       -2.36013   0.00007  -0.00474  -0.00317  -0.00793  -2.36806
   D87        0.76750   0.00005  -0.00304  -0.00687  -0.00993   0.75757
   D88        1.89706   0.00003  -0.00453  -0.00304  -0.00756   1.88950
   D89       -1.25850   0.00001  -0.00283  -0.00673  -0.00956  -1.26806
   D90        3.12444   0.00002   0.00122  -0.00319  -0.00199   3.12246
   D91        0.02277  -0.00005   0.00165  -0.00268  -0.00104   0.02173
   D92       -0.00496   0.00004  -0.00026   0.00003  -0.00024  -0.00519
   D93       -3.10663  -0.00003   0.00017   0.00054   0.00071  -3.10592
   D94       -3.12326   0.00003   0.00009   0.00172   0.00183  -3.12142
   D95       -0.01938   0.00002  -0.00286   0.00038  -0.00248  -0.02185
   D96        0.00777   0.00001   0.00139  -0.00108   0.00033   0.00810
   D97        3.11165   0.00000  -0.00156  -0.00241  -0.00398   3.10767
   D98        0.00036  -0.00007  -0.00097   0.00104   0.00006   0.00042
   D99       -2.93454   0.00006  -0.01193  -0.00308  -0.01501  -2.94955
   D100       3.10553  -0.00001  -0.00135   0.00055  -0.00081   3.10472
   D101       0.17063   0.00012  -0.01231  -0.00357  -0.01588   0.15475
   D102      -0.00791  -0.00005  -0.00207   0.00179  -0.00030  -0.00821
   D103       3.08965  -0.00006  -0.00182  -0.00481  -0.00667   3.08298
   D104      -3.11176  -0.00004   0.00088   0.00312   0.00400  -3.10776
   D105      -0.01420  -0.00005   0.00112  -0.00348  -0.00237  -0.01657
   D106       0.00462   0.00008   0.00185  -0.00171   0.00015   0.00476
   D107       2.93998   0.00002   0.01296   0.00294   0.01585   2.95584
   D108      -3.09377   0.00009   0.00158   0.00473   0.00632  -3.08745
   D109      -0.15840   0.00003   0.01270   0.00938   0.02203  -0.13638
   D110      -0.43296  -0.00016  -0.00325  -0.00397  -0.00725  -0.44021
   D111      -2.04907  -0.00003  -0.00636  -0.00844  -0.01481  -2.06388
   D112       1.25766   0.00035   0.00545   0.00752   0.01293   1.27060
   D113       2.86192  -0.00014   0.00304   0.00259   0.00564   2.86756
   D114       2.95247  -0.00007  -0.01605  -0.00931  -0.02541   2.92705
   D115       1.33636   0.00005  -0.01916  -0.01379  -0.03297   1.30338
   D116      -1.64009   0.00044  -0.00735   0.00218  -0.00524  -1.64533
   D117      -0.03584  -0.00006  -0.00976  -0.00275  -0.01253  -0.04837
   D118      -1.05118  -0.00001   0.00131   0.00038   0.00165  -1.04953
   D119       3.10408  -0.00001   0.00174  -0.00110   0.00063   3.10471
   D120       1.08126  -0.00004   0.00192  -0.00138   0.00053   1.08179
   D121       1.05622   0.00001   0.00107   0.00053   0.00156   1.05778
   D122      -1.07171   0.00001   0.00150  -0.00094   0.00054  -1.07116
   D123      -3.09453  -0.00002   0.00168  -0.00123   0.00044  -3.09409
   D124      -3.13283   0.00001   0.00116   0.00048   0.00165  -3.13118
   D125       1.02243   0.00001   0.00159  -0.00100   0.00063   1.02306
   D126      -1.00039  -0.00002   0.00177  -0.00128   0.00053  -0.99986
   D127       0.48298  -0.00018  -0.00033  -0.01372  -0.01400   0.46899
   D128      -2.67724  -0.00007   0.00041  -0.01980  -0.01933  -2.69657
   D129       2.60966  -0.00017  -0.00067  -0.01191  -0.01257   2.59709
   D130      -0.55057  -0.00006   0.00007  -0.01799  -0.01791  -0.56847
   D131      -1.64346  -0.00014  -0.00115  -0.01230  -0.01344  -1.65690
   D132       1.47950  -0.00004  -0.00041  -0.01838  -0.01878   1.46073
   D133       3.13162  -0.00005  -0.00473   0.00041  -0.00429   3.12734
   D134      -0.00275  -0.00005   0.00013  -0.00459  -0.00442  -0.00718
   D135       0.00622  -0.00014  -0.00536   0.00570   0.00039   0.00660
   D136      -3.12816  -0.00015  -0.00050   0.00070   0.00025  -3.12791
   D137      -3.13498   0.00007   0.00389   0.00034   0.00417  -3.13081
   D138       0.01674   0.00003  -0.00129   0.00266   0.00135   0.01809
   D139      -0.00761   0.00015   0.00448  -0.00429   0.00014  -0.00747
   D140      -3.13907   0.00011  -0.00071  -0.00198  -0.00268   3.14143
   D141      -0.00260   0.00008   0.00435  -0.00510  -0.00078  -0.00338
   D142       3.05135   0.00010  -0.00546   0.00050  -0.00486   3.04650
   D143       3.13245   0.00009  -0.00006  -0.00057  -0.00066   3.13179
   D144      -0.09678   0.00010  -0.00988   0.00503  -0.00474  -0.10152
   D145       0.00634  -0.00011  -0.00195   0.00128  -0.00064   0.00570
   D146      -3.12593  -0.00003  -0.00450   0.00208  -0.00233  -3.12826
   D147       3.13780  -0.00006   0.00325  -0.00103   0.00218   3.13998
   D148       0.00553   0.00001   0.00070  -0.00024   0.00049   0.00602
   D149      -0.00231   0.00001  -0.00143   0.00229   0.00086  -0.00145
   D150      -3.05964  -0.00007   0.00818  -0.00297   0.00540  -3.05424
   D151       3.13007  -0.00006   0.00106   0.00151   0.00253   3.13260
   D152       0.07275  -0.00014   0.01066  -0.00375   0.00707   0.07981
   D153      -1.50198   0.00025   0.01513   0.00417   0.01934  -1.48265
   D154       0.35015   0.00010   0.01859   0.00860   0.02729   0.37744
   D155       1.73256  -0.00013   0.01147  -0.00576   0.00571   1.73827
   D156       3.09827  -0.00017   0.00855  -0.01295  -0.00434   3.09393
   D157       1.53782   0.00030   0.00364   0.01062   0.01426   1.55208
   D158      -2.89324   0.00015   0.00710   0.01505   0.02222  -2.87102
   D159      -1.51083  -0.00008  -0.00002   0.00068   0.00063  -1.51019
   D160      -0.14512  -0.00012  -0.00294  -0.00650  -0.00942  -0.15453
   D161       0.04631  -0.00011   0.00204   0.00553   0.00728   0.05359
   D162      -2.47277  -0.00003   0.00346   0.00408   0.00731  -2.46545
   D163       1.84514  -0.00007   0.01696   0.01452   0.03164   1.87677
   D164      -0.00643   0.00010   0.01314   0.01072   0.02376   0.01732
   D165      -1.41230   0.00037   0.01901   0.02448   0.04346  -1.36884
   D166      -2.76516   0.00027   0.02319   0.03070   0.05398  -2.71118
   D167      -0.44447  -0.00032   0.02202   0.01674   0.03882  -0.40565
   D168      -2.29604  -0.00015   0.01820   0.01294   0.03094  -2.26510
   D169       2.58127   0.00012   0.02407   0.02671   0.05064   2.63192
   D170       1.22842   0.00001   0.02825   0.03293   0.06116   1.28958
   D171       0.84032   0.00018  -0.00239  -0.00115  -0.00369   0.83663
   D172      -2.32021   0.00016  -0.00272  -0.00004  -0.00297  -2.32318
   D173       0.05675  -0.00015   0.00177  -0.00477  -0.00320   0.05355
   D174      -3.10787  -0.00013  -0.00432  -0.00700  -0.01150  -3.11937
   D175      -3.06692  -0.00012   0.00208  -0.00583  -0.00390  -3.07082
   D176       0.05165  -0.00011  -0.00401  -0.00806  -0.01221   0.03944
   D177      -1.15377   0.00002   0.00092   0.00074   0.00169  -1.15208
   D178       0.88935   0.00002   0.00068   0.00051   0.00121   0.89056
   D179       3.01686  -0.00001   0.00079   0.00041   0.00122   3.01808
   D180       1.96990   0.00000   0.00062   0.00181   0.00240   1.97231
   D181      -2.27016   0.00000   0.00038   0.00157   0.00192  -2.26824
   D182      -0.14266  -0.00003   0.00049   0.00147   0.00193  -0.14072
   D183       3.11692   0.00026  -0.00594   0.00678   0.00096   3.11788
   D184       1.40483   0.00030  -0.00751   0.00691  -0.00090   1.40393
   D185      -1.59394  -0.00013  -0.00179   0.00094  -0.00055  -1.59449
   D186      -0.13797  -0.00022  -0.00204  -0.00009  -0.00221  -0.14019
   D187      -1.60219  -0.00012  -0.00950  -0.02270  -0.03233  -1.63452
   D188       0.42712  -0.00010  -0.00951  -0.02167  -0.03127   0.39586
   D189       2.50081  -0.00006  -0.00947  -0.02239  -0.03193   2.46888
   D190       1.56237  -0.00014  -0.00342  -0.02048  -0.02404   1.53833
   D191      -2.69150  -0.00012  -0.00343  -0.01945  -0.02298  -2.71448
   D192      -0.61781  -0.00008  -0.00339  -0.02017  -0.02365  -0.64146
   D193       0.79375  -0.00001   0.00278   0.01589   0.01851   0.81227
   D194      -2.39479   0.00001   0.00641   0.00606   0.01236  -2.38243
   D195      -1.27631  -0.00003   0.00270   0.01605   0.01865  -1.25766
   D196       1.81834  -0.00001   0.00633   0.00621   0.01249   1.83083
   D197       2.95535   0.00000   0.00293   0.01645   0.01926   2.97461
   D198      -0.23319   0.00002   0.00656   0.00661   0.01311  -0.22008
   D199       1.14419   0.00004   0.01063   0.00689   0.01744   1.16163
   D200      -1.94746   0.00002   0.00677   0.01727   0.02389  -1.92357
   D201       0.00250   0.00001  -0.00065   0.00917   0.00849   0.01099
   D202      -2.96594   0.00000  -0.00547   0.00760   0.00210  -2.96385
   D203       3.09606   0.00004   0.00305  -0.00086   0.00222   3.09828
   D204       0.12761   0.00003  -0.00177  -0.00243  -0.00417   0.12344
   D205       2.04761   0.00006   0.00355   0.00447   0.00827   2.05589
   D206      -2.65824   0.00001   0.00561   0.00892   0.01425  -2.64399
   D207       0.37422  -0.00051  -0.00265  -0.00645  -0.00909   0.36513
   D208      -1.25453   0.00003  -0.00147  -0.00161  -0.00323  -1.25776
   D209      -2.24705  -0.00006   0.01105   0.00396   0.01502  -2.23204
   D210      -0.15717  -0.00006   0.01055   0.00428   0.01484  -0.14233
   D211       1.91775  -0.00010   0.01102   0.00278   0.01380   1.93155
   D212       1.06579  -0.00007   0.00627   0.00253   0.00879   1.07458
   D213      -3.12751  -0.00006   0.00577   0.00285   0.00862  -3.11890
   D214      -1.05259  -0.00010   0.00623   0.00135   0.00758  -1.04502
         Item               Value     Threshold  Converged?
 Maximum Force            0.003473     0.000450     NO 
 RMS     Force            0.000261     0.000300     YES
 Maximum Displacement     0.125343     0.001800     NO 
 RMS     Displacement     0.033457     0.001200     NO 
 Predicted change in Energy=-2.241234D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.494651   -2.924659   -2.872588
      2          6           0       -3.736015   -1.670755   -3.386560
      3          6           0       -2.398020   -1.461134   -2.732794
      4          6           0       -1.926142   -0.487981   -1.861869
      5          7           0       -1.314328   -2.333598   -2.918650
      6          6           0       -0.251512   -1.876124   -2.174098
      7          7           0       -0.591609   -0.760197   -1.515547
      8          6           0       -5.345324   -0.464748    0.112063
      9          6           0       -5.842382    0.702828    0.992078
     10          6           0       -5.119542    2.038553    0.682685
     11          6           0       -3.626474    1.915849    0.938325
     12          8           0       -3.151316    1.552930    2.049285
     13          8           0       -2.833696    2.182259   -0.130010
     14          6           0       -2.475091   -3.249416    3.817711
     15          6           0       -1.052814   -2.938949    4.333323
     16          6           0       -0.254767   -2.061736    3.402769
     17          6           0       -0.429550   -1.680035    2.081447
     18          7           0        0.924286   -1.411854    3.808578
     19          6           0        1.413900   -0.668581    2.763285
     20          7           0        0.611219   -0.817475    1.700484
     21          6           0        4.228610   -4.614946   -0.829122
     22          6           0        4.877160   -3.305845   -1.326967
     23          6           0        3.945091   -2.126233   -1.247112
     24          6           0        2.860789   -1.840536   -0.430235
     25          7           0        4.074971   -0.999631   -2.075383
     26          6           0        3.092399   -0.093504   -1.756923
     27          7           0        2.344990   -0.580720   -0.761903
     28          1           0       -5.469485   -3.006354   -3.367703
     29          1           0       -4.662488   -2.860882   -1.791736
     30          1           0       -3.938047   -3.848797   -3.077918
     31          1           0       -4.344807   -0.778688   -3.202535
     32          1           0       -3.614559   -1.743393   -4.477779
     33          1           0       -2.449375    0.371102   -1.472556
     34          1           0       -1.316987   -3.159051   -3.503768
     35          1           0        0.707982   -2.364933   -2.136667
     36          1           0       -4.283244   -0.673622    0.292943
     37          1           0       -5.472546   -0.232649   -0.954669
     38          1           0       -5.910047   -1.381497    0.327284
     39          1           0       -6.921006    0.846147    0.841349
     40          1           0       -5.690459    0.458262    2.050710
     41          1           0       -5.280642    2.340307   -0.357564
     42          1           0       -5.517710    2.827711    1.334968
     43          1           0       -3.052728   -2.328461    3.676965
     44          1           0       -3.007210   -3.881290    4.537425
     45          1           0       -2.443800   -3.786297    2.861069
     46          1           0       -1.128772   -2.444703    5.313390
     47          1           0       -0.514434   -3.884044    4.502911
     48          1           0       -1.229191   -1.930752    1.404863
     49          1           0        1.326379   -1.454008    4.736597
     50          1           0        2.277431   -0.022549    2.791068
     51          1           0        3.915957   -4.530701    0.218923
     52          1           0        3.348700   -4.875558   -1.429444
     53          1           0        4.943525   -5.442756   -0.894813
     54          1           0        5.212036   -3.437649   -2.366326
     55          1           0        5.781383   -3.103794   -0.733932
     56          1           0        2.427582   -2.432664    0.357618
     57          1           0        4.775673   -0.878141   -2.795686
     58          1           0        2.935709    0.858925   -2.233087
     59          8           0       -0.647242    1.480184    0.664909
     60          1           0       -0.980506    1.286959    1.569778
     61          1           0       -1.772235    1.914677    0.122107
     62          6           0        3.538633    2.636357    1.135811
     63          8           0        2.892913    1.679192    1.642170
     64          7           0        2.911627    3.679102    0.493914
     65          6           0        1.457032    3.794148    0.405099
     66          6           0        0.870523    3.189748   -0.877762
     67          8           0        1.238968    2.034249   -1.279793
     68          7           0       -0.084336    3.909998   -1.505265
     69          1           0        1.007315    3.214771    1.219804
     70          1           0        1.168015    4.845883    0.516388
     71          1           0        3.479653    4.412668    0.088007
     72          1           0       -0.352792    4.803971   -1.107079
     73          6           0       -0.904773    3.393271   -2.616448
     74          1           0       -0.865889    4.081927   -3.467744
     75          1           0       -0.504291    2.422705   -2.914400
     76          1           0       -1.939635    3.265157   -2.280378
     77          6           0        5.055120    2.716127    1.220015
     78          1           0        5.348182    2.850049    2.267957
     79          1           0        5.484804    1.768742    0.878739
     80          1           0        5.480784    3.535828    0.631344
     81         29           0        0.690132    0.297150   -0.026390
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979706      0.0711122      0.0652081
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5174.1398594985 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34022 LenP2D=  123671.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999934    0.010806   -0.000228    0.004000 Ang=   1.32 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47894103     A.U. after   19 cycles
            NFock= 19  Conv=0.36D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34022 LenP2D=  123671.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000195224   -0.000134198    0.000132447
      3        6           0.000174972   -0.000317028    0.000143197
      4        6          -0.000089480    0.000552696    0.000178209
      5        7          -0.000082580   -0.000067271   -0.000031243
      6        6          -0.000063309    0.000472708   -0.000422179
      7        7          -0.000260756   -0.000081781    0.000239983
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000046146    0.000218028    0.000268784
     10        6           0.000322485   -0.000448263   -0.000039837
     11        6          -0.000380971   -0.001138259    0.000178011
     12        8          -0.000264815    0.000394148    0.000026301
     13        8           0.000047031    0.000504789    0.000430673
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000050583   -0.000062743    0.000070574
     16        6          -0.000079597    0.000024295   -0.000038286
     17        6          -0.000136857   -0.000310588   -0.000253382
     18        7           0.000016073    0.000017584   -0.000301131
     19        6          -0.000326939   -0.000489368    0.000161901
     20        7           0.000194503    0.001424250   -0.000675824
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000021772    0.000127941   -0.000126944
     23        6           0.000405459   -0.000193745   -0.000409785
     24        6           0.000344398   -0.000224797    0.000794635
     25        7          -0.000226128   -0.000491858   -0.000022231
     26        6           0.000785980   -0.000034556    0.000065145
     27        7          -0.000882109    0.002037287   -0.000612204
     28        1           0.000026459    0.000099126   -0.000008547
     29        1          -0.000035999    0.000023829    0.000017345
     30        1          -0.000003504    0.000128566    0.000035811
     31        1          -0.000019019    0.000119571   -0.000097411
     32        1          -0.000039791   -0.000123630   -0.000031493
     33        1          -0.000010616    0.000182819   -0.000352768
     34        1          -0.000003761   -0.000014852   -0.000045099
     35        1          -0.000019778    0.000052635   -0.000037180
     36        1          -0.000011844   -0.000030003   -0.000006255
     37        1           0.000008748    0.000008403    0.000008253
     38        1          -0.000073053   -0.000049322   -0.000070407
     39        1          -0.000051789   -0.000008970    0.000001870
     40        1           0.000024823   -0.000014316   -0.000071662
     41        1          -0.000011122    0.000097391    0.000023923
     42        1           0.000054441    0.000293850   -0.000068726
     43        1           0.000039481   -0.000033665   -0.000049523
     44        1           0.000005253    0.000028622   -0.000018246
     45        1           0.000028581    0.000022161   -0.000030109
     46        1          -0.000022172   -0.000000194    0.000000232
     47        1          -0.000044981    0.000016431   -0.000054841
     48        1           0.000081001    0.000154812    0.000026565
     49        1           0.000045246    0.000101172    0.000057332
     50        1           0.000046334    0.000097113   -0.000106346
     51        1           0.000038515   -0.000026485    0.000026030
     52        1          -0.000030666    0.000017357    0.000028990
     53        1          -0.000004921   -0.000019930    0.000010079
     54        1          -0.000074767    0.000101423    0.000007711
     55        1           0.000114006   -0.000048167    0.000051104
     56        1          -0.000091664    0.000043595    0.000207138
     57        1          -0.000025368    0.000076258    0.000133759
     58        1          -0.000264037   -0.000165061    0.000103709
     59        8          -0.003010407   -0.000828490   -0.000869793
     60        1           0.001607796    0.000855540   -0.000095767
     61        1           0.000701085   -0.000133584   -0.000319520
     62        6           0.000329505   -0.000130676    0.000205977
     63        8           0.000121687    0.000083814   -0.000970839
     64        7           0.000226442   -0.000417616   -0.000133252
     65        6          -0.000046311   -0.000297030    0.000163746
     66        6          -0.000453178    0.001562923   -0.000598680
     67        8           0.000436706   -0.002346399    0.000477932
     68        7          -0.000251109   -0.000452250    0.000421266
     69        1          -0.000061704   -0.000066881    0.000195068
     70        1          -0.000099569    0.000011842   -0.000139888
     71        1           0.000062855    0.000067294    0.000189834
     72        1           0.000131165   -0.000039332    0.000047191
     73        6           0.000286634   -0.000068864   -0.000209611
     74        1          -0.000110717    0.000025436   -0.000051587
     75        1           0.000047319   -0.000061390    0.000111090
     76        1          -0.000048774    0.000020148   -0.000071277
     77        6          -0.000134772   -0.000042795    0.000019482
     78        1           0.000058521    0.000026001   -0.000001817
     79        1          -0.000023242    0.000015794   -0.000001951
     80        1          -0.000059587    0.000025609    0.000018224
     81       29           0.001250389   -0.000368305    0.002236051
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003010407 RMS     0.000441325

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001705836 RMS     0.000217369
 Search for a local minimum.
 Step number  15 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15
 DE= -1.77D-04 DEPred=-2.24D-04 R= 7.89D-01
 TightC=F SS=  1.41D+00  RLast= 3.29D-01 DXNew= 3.0321D+00 9.8789D-01
 Trust test= 7.89D-01 RLast= 3.29D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00204   0.00230   0.00230   0.00230   0.00233
     Eigenvalues ---    0.00293   0.00321   0.00431   0.00493   0.00528
     Eigenvalues ---    0.00557   0.00645   0.00705   0.00733   0.00762
     Eigenvalues ---    0.00890   0.01186   0.01229   0.01271   0.01349
     Eigenvalues ---    0.01362   0.01379   0.01396   0.01463   0.01516
     Eigenvalues ---    0.01591   0.01597   0.01673   0.01813   0.01825
     Eigenvalues ---    0.01842   0.01915   0.01935   0.01965   0.02054
     Eigenvalues ---    0.02103   0.02123   0.02203   0.02239   0.02277
     Eigenvalues ---    0.02291   0.02306   0.02544   0.02594   0.02715
     Eigenvalues ---    0.02838   0.03156   0.03306   0.03524   0.03617
     Eigenvalues ---    0.03730   0.03998   0.04076   0.04320   0.04662
     Eigenvalues ---    0.04924   0.04998   0.05272   0.05324   0.05378
     Eigenvalues ---    0.05380   0.05384   0.05396   0.05402   0.05417
     Eigenvalues ---    0.05476   0.05507   0.05526   0.05535   0.05706
     Eigenvalues ---    0.06157   0.06696   0.06877   0.07041   0.07209
     Eigenvalues ---    0.07389   0.07477   0.07639   0.07772   0.07982
     Eigenvalues ---    0.08273   0.08846   0.09077   0.09228   0.09400
     Eigenvalues ---    0.09504   0.09567   0.09774   0.10092   0.10468
     Eigenvalues ---    0.11118   0.11788   0.12280   0.12601   0.12879
     Eigenvalues ---    0.12963   0.13026   0.13500   0.13954   0.15080
     Eigenvalues ---    0.15866   0.15921   0.15929   0.15974   0.15982
     Eigenvalues ---    0.15990   0.15991   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16003   0.16006
     Eigenvalues ---    0.16023   0.16026   0.16047   0.16190   0.16376
     Eigenvalues ---    0.16825   0.17409   0.18253   0.19818   0.21254
     Eigenvalues ---    0.21427   0.21538   0.21874   0.22202   0.22308
     Eigenvalues ---    0.22554   0.22774   0.22936   0.23017   0.23483
     Eigenvalues ---    0.23495   0.24325   0.24686   0.24737   0.24955
     Eigenvalues ---    0.25138   0.25231   0.25484   0.26257   0.27296
     Eigenvalues ---    0.27685   0.28055   0.28115   0.28130   0.28205
     Eigenvalues ---    0.29503   0.30573   0.31345   0.31439   0.31693
     Eigenvalues ---    0.32059   0.33594   0.33627   0.33640   0.33688
     Eigenvalues ---    0.33694   0.33752   0.33761   0.33776   0.33815
     Eigenvalues ---    0.33859   0.33972   0.33975   0.33981   0.34026
     Eigenvalues ---    0.34043   0.34059   0.34075   0.34093   0.34102
     Eigenvalues ---    0.34122   0.34150   0.34165   0.34174   0.34176
     Eigenvalues ---    0.34228   0.34232   0.34260   0.34265   0.34283
     Eigenvalues ---    0.34602   0.35079   0.35208   0.35947   0.36307
     Eigenvalues ---    0.36310   0.36327   0.36352   0.36368   0.39133
     Eigenvalues ---    0.39435   0.39746   0.42421   0.42557   0.42714
     Eigenvalues ---    0.45100   0.45161   0.45237   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45700   0.45737   0.48726   0.48808
     Eigenvalues ---    0.48948   0.49242   0.49345   0.54834   0.54982
     Eigenvalues ---    0.55170   0.55687   0.55839   0.71432   0.71624
     Eigenvalues ---    0.748521000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-5.85985056D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.99872    0.15081   -0.20592   -0.56130    0.61770
 Iteration  1 RMS(Cart)=  0.02408490 RMS(Int)=  0.00019854
 Iteration  2 RMS(Cart)=  0.00038977 RMS(Int)=  0.00010616
 New curvilinear step failed, DQL= 4.87D-07 SP=-1.80D-01.
 ITry= 1 IFail=1 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02331881 RMS(Int)=  0.00018769
 Iteration  2 RMS(Cart)=  0.00035816 RMS(Int)=  0.00010515
 New curvilinear step failed, DQL= 4.25D-07 SP=-1.86D-01.
 ITry= 2 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02260798 RMS(Int)=  0.00017766
 Iteration  2 RMS(Cart)=  0.00032837 RMS(Int)=  0.00010419
 New curvilinear step failed, DQL= 3.72D-07 SP=-1.91D-01.
 ITry= 3 IFail=1 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02195780 RMS(Int)=  0.00016843
 Iteration  2 RMS(Cart)=  0.00030057 RMS(Int)=  0.00010327
 New curvilinear step failed, DQL= 3.26D-07 SP=-1.96D-01.
 ITry= 4 IFail=1 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02137370 RMS(Int)=  0.00016001
 Iteration  2 RMS(Cart)=  0.00027501 RMS(Int)=  0.00010238
 New curvilinear step failed, DQL= 2.87D-07 SP=-1.99D-01.
 ITry= 5 IFail=1 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02086134 RMS(Int)=  0.00015238
 Iteration  2 RMS(Cart)=  0.00025180 RMS(Int)=  0.00010153
 New curvilinear step failed, DQL= 2.54D-07 SP=-2.00D-01.
 ITry= 6 IFail=1 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02042602 RMS(Int)=  0.00014554
 Iteration  2 RMS(Cart)=  0.00023184 RMS(Int)=  0.00010070
 New curvilinear step failed, DQL= 2.27D-07 SP=-1.99D-01.
 ITry= 7 IFail=1 DXMaxC= 9.70D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02007300 RMS(Int)=  0.00013950
 Iteration  2 RMS(Cart)=  0.00021333 RMS(Int)=  0.00009989
 New curvilinear step failed, DQL= 2.05D-07 SP=-1.99D-01.
 ITry= 8 IFail=1 DXMaxC= 9.22D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01980633 RMS(Int)=  0.00013428
 Iteration  2 RMS(Cart)=  0.00019994 RMS(Int)=  0.00009911
 New curvilinear step failed, DQL= 1.87D-07 SP=-1.92D-01.
 ITry= 9 IFail=1 DXMaxC= 9.16D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01962969 RMS(Int)=  0.00012985
 Iteration  2 RMS(Cart)=  0.00019025 RMS(Int)=  0.00009835
 New curvilinear step failed, DQL= 1.73D-07 SP=-1.86D-01.
 ITry=10 IFail=1 DXMaxC= 9.34D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00481698 RMS(Int)=  0.00706477 XScale=  5.00060961
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00481815 RMS(Int)=  0.00529944 XScale=  2.50041838
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00482292 RMS(Int)=  0.00353476 XScale=  1.66699666
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00483512 RMS(Int)=  0.00177179 XScale=  1.25024672
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00487059 RMS(Int)=  0.00012077 XScale=  1.00010320
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00014122 RMS(Int)=  0.00010441 XScale=  0.99997176
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000077 RMS(Int)=  0.00010441 XScale=  0.99999097
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000580 RMS(Int)=  0.00000735 XScale=  5.07961670
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69436  -0.00019   0.00000   0.00000  -0.00003  -7.69439
    Y1        4.79988   0.00029   0.00000   0.00000  -0.00008   4.79980
    Z1        6.72643  -0.00008   0.00000   0.00000   0.00001   6.72644
    X8       -9.88380  -0.00005   0.00000   0.00000  -0.00003  -9.88383
    Y8        1.69836  -0.00002   0.00000   0.00000   0.00007   1.69843
    Z8        0.27727   0.00017   0.00000   0.00000   0.00004   0.27730
   X14       -4.28474  -0.00003   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00833   0.00005   0.00000   0.00000  -0.00003   8.00830
   Z14       -5.63735  -0.00020   0.00000   0.00000  -0.00006  -5.63741
   X21        8.85522   0.00019   0.00000   0.00000   0.00006   8.85528
   Y21        7.56515   0.00004   0.00000   0.00000   0.00003   7.56518
   Z21        2.81229   0.00018   0.00000   0.00000   0.00001   2.81230
    R1        2.93484  -0.00012  -0.00092  -0.00006  -0.00091   2.93393
    R2        2.07191  -0.00002  -0.00009  -0.00002  -0.00010   2.07181
    R3        2.07050  -0.00001  -0.00007   0.00003  -0.00004   2.07046
    R4        2.07526   0.00010   0.00014   0.00010   0.00025   2.07551
    R5        2.84187   0.00011  -0.00030   0.00014  -0.00019   2.84168
    R6        2.07033  -0.00004  -0.00011  -0.00011  -0.00022   2.07011
    R7        2.07937  -0.00002   0.00003  -0.00002   0.00002   2.07939
    R8        2.62407  -0.00019  -0.00026  -0.00059  -0.00074   2.62333
    R9        2.65244  -0.00002   0.00009  -0.00005  -0.00002   2.65242
   R10        2.65573  -0.00006   0.00027  -0.00012   0.00019   2.65592
   R11        2.03824   0.00006   0.00046  -0.00008   0.00038   2.03863
   R12        2.60015   0.00008  -0.00035  -0.00010  -0.00056   2.59960
   R13        1.91203  -0.00004  -0.00005  -0.00002  -0.00008   1.91195
   R14        2.53156  -0.00003   0.00016  -0.00019  -0.00004   2.53152
   R15        2.03614   0.00000   0.00002  -0.00007  -0.00005   2.03609
   R16        4.21643   0.00028  -0.00751  -0.02077  -0.02827   4.18816
   R17        2.91822  -0.00021   0.00023  -0.00051  -0.00035   2.91787
   R18        2.07385  -0.00002   0.00002   0.00001   0.00003   2.07388
   R19        2.07696   0.00000   0.00002   0.00001   0.00003   2.07698
   R20        2.07497  -0.00001   0.00004  -0.00005  -0.00002   2.07495
   R21        2.92900   0.00017   0.00019   0.00059   0.00068   2.92968
   R22        2.07585   0.00005   0.00015   0.00004   0.00018   2.07604
   R23        2.07319   0.00006   0.00004   0.00017   0.00021   2.07340
   R24        2.87192  -0.00029   0.00104  -0.00071   0.00029   2.87221
   R25        2.06934  -0.00002   0.00006  -0.00007  -0.00001   2.06933
   R26        2.07593  -0.00013   0.00004  -0.00038  -0.00034   2.07559
   R27        2.38414   0.00042   0.00209  -0.00048   0.00161   2.38575
   R28        2.56391  -0.00024  -0.00281   0.00113  -0.00168   2.56223
   R29        4.23108   0.00047  -0.01418   0.03311   0.01889   4.24997
   R30        2.12278  -0.00007   0.03247  -0.00743   0.02505   2.14783
   R31        2.91846  -0.00005   0.00000  -0.00023  -0.00018   2.91827
   R32        2.07150   0.00001   0.00009   0.00003   0.00011   2.07161
   R33        2.07044   0.00003   0.00002   0.00005   0.00006   2.07050
   R34        2.07387  -0.00002  -0.00002  -0.00002  -0.00004   2.07384
   R35        2.84861  -0.00015  -0.00017  -0.00007  -0.00024   2.84837
   R36        2.07920   0.00000   0.00004   0.00007   0.00011   2.07930
   R37        2.08026  -0.00001   0.00000  -0.00001  -0.00001   2.08025
   R38        2.61994  -0.00009   0.00009  -0.00012  -0.00011   2.61982
   R39        2.65719   0.00003   0.00013   0.00014   0.00034   2.65753
   R40        2.65393  -0.00013   0.00014  -0.00028  -0.00020   2.65373
   R41        2.03534  -0.00002   0.00003  -0.00006  -0.00004   2.03531
   R42        2.59438   0.00023   0.00034   0.00045   0.00087   2.59524
   R43        1.91290  -0.00001  -0.00002  -0.00002  -0.00004   1.91286
   R44        2.53252   0.00001  -0.00036   0.00005  -0.00033   2.53219
   R45        2.03864  -0.00001  -0.00019   0.00008  -0.00011   2.03853
   R46        3.88692   0.00138   0.01904   0.00677   0.02579   3.91271
   R47        2.91668   0.00002   0.00023  -0.00054  -0.00032   2.91636
   R48        2.07289  -0.00004   0.00000  -0.00005  -0.00005   2.07284
   R49        2.07229   0.00004   0.00007   0.00010   0.00017   2.07245
   R50        2.07068  -0.00001  -0.00003  -0.00006  -0.00010   2.07059
   R51        2.84504  -0.00007   0.00002  -0.00020  -0.00026   2.84478
   R52        2.07851  -0.00003   0.00001   0.00002   0.00003   2.07854
   R53        2.07881   0.00006  -0.00001   0.00022   0.00022   2.07903
   R54        2.62163  -0.00023  -0.00023  -0.00014  -0.00046   2.62117
   R55        2.65379   0.00020   0.00034   0.00043   0.00078   2.65458
   R56        2.64777  -0.00028  -0.00014   0.00004  -0.00019   2.64758
   R57        2.03442  -0.00005  -0.00011  -0.00005  -0.00016   2.03426
   R58        2.59652  -0.00018  -0.00026  -0.00015  -0.00038   2.59614
   R59        1.91281   0.00004   0.00004   0.00003   0.00007   1.91288
   R60        2.52550   0.00060   0.00004   0.00007   0.00013   2.52563
   R61        2.03390   0.00024   0.00032   0.00030   0.00062   2.03452
   R62        3.80309   0.00025  -0.00334  -0.00157  -0.00499   3.79810
   R63        1.85847  -0.00012   0.00028  -0.00045  -0.00019   1.85827
   R64        2.49918  -0.00068  -0.03076   0.01364  -0.01711   2.48207
   R65        3.61824   0.00126   0.00389   0.00015   0.00408   3.62231
   R66        2.38249   0.00053   0.00070   0.00010   0.00060   2.38310
   R67        2.59965   0.00030  -0.00083   0.00067  -0.00044   2.59921
   R68        2.87412  -0.00016  -0.00027  -0.00012  -0.00039   2.87372
   R69        5.83873   0.00076  -0.09207   0.04442  -0.04752   5.79121
   R70        2.76247   0.00029   0.00037   0.00059   0.00085   2.76333
   R71        1.91370   0.00001  -0.00005   0.00006   0.00000   1.91370
   R72        2.89999  -0.00008   0.00035  -0.00019  -0.00003   2.89996
   R73        2.07153  -0.00014   0.00026  -0.00045  -0.00020   2.07133
   R74        2.07187   0.00007  -0.00017   0.00027   0.00011   2.07198
   R75        2.41453  -0.00030  -0.00075  -0.00066  -0.00133   2.41320
   R76        2.55237   0.00038   0.00033   0.00061   0.00094   2.55331
   R77        4.17871   0.00171   0.01964   0.00665   0.02655   4.20526
   R78        1.91769  -0.00004  -0.00009  -0.00005  -0.00014   1.91754
   R79        2.78685  -0.00029  -0.00007  -0.00023  -0.00030   2.78655
   R80        2.07049  -0.00005  -0.00004  -0.00017  -0.00021   2.07028
   R81        2.06245   0.00002   0.00009   0.00007   0.00016   2.06262
   R82        2.07035   0.00007   0.00029   0.00011   0.00040   2.07075
   R83        2.07182   0.00002   0.00001   0.00003   0.00004   2.07186
   R84        2.06891   0.00000   0.00000   0.00001   0.00001   2.06893
   R85        2.06977  -0.00004  -0.00004  -0.00005  -0.00008   2.06969
    A1        1.92306   0.00010   0.00008   0.00043   0.00051   1.92357
    A2        1.93296   0.00002   0.00046  -0.00001   0.00046   1.93342
    A3        1.94977   0.00008   0.00018   0.00039   0.00057   1.95033
    A4        1.88979  -0.00006  -0.00014  -0.00025  -0.00039   1.88940
    A5        1.87917  -0.00011  -0.00067  -0.00039  -0.00106   1.87810
    A6        1.88711  -0.00005   0.00005  -0.00021  -0.00016   1.88695
    A7        1.98589  -0.00013  -0.00059  -0.00078  -0.00150   1.98439
    A8        1.90750   0.00006   0.00029  -0.00004   0.00031   1.90781
    A9        1.90584   0.00000   0.00035   0.00043   0.00080   1.90665
   A10        1.88376   0.00004  -0.00028   0.00009  -0.00015   1.88361
   A11        1.91996   0.00004   0.00017   0.00025   0.00046   1.92042
   A12        1.85632  -0.00001   0.00010   0.00009   0.00017   1.85650
   A13        2.30863   0.00005  -0.00045  -0.00009  -0.00038   2.30826
   A14        2.14446   0.00005  -0.00001   0.00045   0.00025   2.14471
   A15        1.82999  -0.00011   0.00050  -0.00044   0.00009   1.83008
   A16        1.91932   0.00016  -0.00059   0.00042  -0.00026   1.91906
   A17        2.23919   0.00009  -0.00025  -0.00031  -0.00052   2.23867
   A18        2.12468  -0.00025   0.00083  -0.00011   0.00078   2.12546
   A19        1.89447   0.00007  -0.00013   0.00045   0.00031   1.89479
   A20        2.19155  -0.00003   0.00013  -0.00015  -0.00002   2.19153
   A21        2.19716  -0.00004   0.00000  -0.00030  -0.00029   2.19687
   A22        1.92503  -0.00008  -0.00012  -0.00036  -0.00044   1.92459
   A23        2.16013   0.00004  -0.00010   0.00035   0.00023   2.16036
   A24        2.19801   0.00005   0.00021   0.00002   0.00022   2.19823
   A25        1.85593  -0.00004   0.00033   0.00001   0.00032   1.85626
   A26        2.23723  -0.00007  -0.00038  -0.00525  -0.00532   2.23191
   A27        2.18585   0.00011   0.00102   0.00543   0.00615   2.19199
   A28        1.94066  -0.00001  -0.00047   0.00035  -0.00012   1.94054
   A29        1.93496   0.00005   0.00022   0.00014   0.00036   1.93532
   A30        1.93266  -0.00016  -0.00007  -0.00077  -0.00083   1.93182
   A31        1.88829  -0.00001  -0.00016   0.00017   0.00001   1.88830
   A32        1.88234   0.00008   0.00045   0.00000   0.00045   1.88279
   A33        1.88286   0.00005   0.00004   0.00012   0.00016   1.88302
   A34        1.96894   0.00025   0.00108   0.00077   0.00170   1.97064
   A35        1.91400  -0.00002  -0.00010  -0.00014  -0.00018   1.91382
   A36        1.91428  -0.00010  -0.00025  -0.00005  -0.00027   1.91401
   A37        1.89452  -0.00007   0.00013  -0.00027  -0.00010   1.89442
   A38        1.89668  -0.00011  -0.00074  -0.00014  -0.00083   1.89585
   A39        1.87283   0.00004  -0.00018  -0.00021  -0.00042   1.87241
   A40        1.93372   0.00001   0.00025   0.00059   0.00073   1.93446
   A41        1.93745   0.00004   0.00015  -0.00016   0.00002   1.93746
   A42        1.90871  -0.00022  -0.00090  -0.00116  -0.00203   1.90668
   A43        1.90347   0.00000   0.00018   0.00043   0.00064   1.90411
   A44        1.89042   0.00005   0.00005  -0.00092  -0.00083   1.88959
   A45        1.88892   0.00012   0.00028   0.00121   0.00147   1.89039
   A46        2.14284  -0.00014  -0.00299   0.00093  -0.00210   2.14074
   A47        2.01059   0.00024   0.00282  -0.00149   0.00128   2.01186
   A48        2.12915  -0.00011   0.00030   0.00007   0.00040   2.12955
   A49        1.78313   0.00018   0.00361   0.00046   0.00404   1.78716
   A50        1.90565  -0.00023  -0.00437  -0.00008  -0.00434   1.90132
   A51        1.93827  -0.00009  -0.00016  -0.00027  -0.00043   1.93784
   A52        1.92186  -0.00001   0.00018  -0.00011   0.00008   1.92194
   A53        1.94241  -0.00002   0.00012  -0.00007   0.00005   1.94246
   A54        1.88909   0.00004  -0.00036   0.00006  -0.00030   1.88879
   A55        1.89031   0.00007   0.00005   0.00026   0.00031   1.89063
   A56        1.88002   0.00001   0.00016   0.00014   0.00030   1.88033
   A57        1.98061  -0.00027  -0.00011  -0.00018  -0.00034   1.98028
   A58        1.90087   0.00009  -0.00022  -0.00023  -0.00041   1.90047
   A59        1.90630   0.00002   0.00032  -0.00002   0.00028   1.90658
   A60        1.90183   0.00007  -0.00012  -0.00009  -0.00020   1.90163
   A61        1.91324   0.00014   0.00014   0.00054   0.00070   1.91393
   A62        1.85688  -0.00004   0.00001  -0.00002  -0.00002   1.85686
   A63        2.32103  -0.00027   0.00031   0.00005   0.00024   2.32126
   A64        2.13497   0.00022  -0.00019  -0.00016  -0.00022   2.13474
   A65        1.82711   0.00005  -0.00015   0.00010  -0.00006   1.82705
   A66        1.91155   0.00009   0.00043   0.00026   0.00071   1.91226
   A67        2.25003  -0.00011  -0.00033  -0.00034  -0.00067   2.24936
   A68        2.12089   0.00003  -0.00009   0.00006  -0.00003   2.12086
   A69        1.90660  -0.00013  -0.00035  -0.00042  -0.00076   1.90583
   A70        2.18758   0.00003   0.00001   0.00008   0.00009   2.18766
   A71        2.18818   0.00010   0.00034   0.00029   0.00063   2.18881
   A72        1.90716   0.00002   0.00060   0.00023   0.00075   1.90791
   A73        2.20194  -0.00016  -0.00133  -0.00053  -0.00183   2.20011
   A74        2.17291   0.00014   0.00067   0.00020   0.00090   2.17381
   A75        1.87232  -0.00002  -0.00053  -0.00020  -0.00065   1.87167
   A76        2.20062   0.00007  -0.00019   0.00087   0.00064   2.20126
   A77        2.19275  -0.00007  -0.00076  -0.00115  -0.00155   2.19121
   A78        1.94208  -0.00004   0.00027  -0.00037  -0.00009   1.94198
   A79        1.94138   0.00003  -0.00011   0.00041   0.00031   1.94168
   A80        1.92546  -0.00002   0.00001  -0.00025  -0.00025   1.92521
   A81        1.88871   0.00002   0.00006   0.00013   0.00020   1.88891
   A82        1.87681   0.00002  -0.00011   0.00017   0.00006   1.87687
   A83        1.88720   0.00000  -0.00014  -0.00009  -0.00023   1.88698
   A84        1.96851  -0.00045  -0.00050  -0.00036  -0.00104   1.96746
   A85        1.90826   0.00011   0.00010  -0.00010   0.00005   1.90831
   A86        1.90423   0.00011   0.00005   0.00027   0.00037   1.90460
   A87        1.90975   0.00015   0.00009   0.00017   0.00031   1.91007
   A88        1.91386   0.00017   0.00027  -0.00013   0.00019   1.91406
   A89        1.85581  -0.00006   0.00002   0.00019   0.00019   1.85600
   A90        2.31375  -0.00069  -0.00080  -0.00024  -0.00118   2.31257
   A91        2.14127   0.00064   0.00074  -0.00005   0.00083   2.14209
   A92        1.82799   0.00005   0.00006   0.00031   0.00040   1.82839
   A93        1.91082   0.00029  -0.00010  -0.00013  -0.00023   1.91059
   A94        2.25512  -0.00016   0.00004   0.00013   0.00016   2.25529
   A95        2.11722  -0.00013   0.00007   0.00001   0.00008   2.11730
   A96        1.90309  -0.00018  -0.00005  -0.00046  -0.00055   1.90255
   A97        2.18955   0.00004   0.00010   0.00017   0.00029   2.18984
   A98        2.19052   0.00014  -0.00005   0.00028   0.00025   2.19077
   A99        1.90929   0.00017  -0.00008   0.00035   0.00023   1.90952
   A100       2.19586   0.00007   0.00064   0.00016   0.00082   2.19668
   A101       2.17801  -0.00024  -0.00057  -0.00052  -0.00107   2.17694
   A102       1.87356  -0.00033   0.00019  -0.00006   0.00016   1.87371
   A103       2.22485   0.00108   0.00130   0.00132   0.00244   2.22728
   A104       2.18089  -0.00075  -0.00158  -0.00132  -0.00276   2.17814
   A105       1.72534   0.00074   0.00649   0.00179   0.00811   1.73345
   A106       2.03476  -0.00062   0.00241  -0.00313  -0.00079   2.03397
   A107       2.27703  -0.00018  -0.00799  -0.00312  -0.01078   2.26624
   A108       2.09701  -0.00097  -0.00264  -0.00955  -0.01223   2.08478
   A109       2.12872   0.00017  -0.00051   0.00115   0.00026   2.12898
   A110       2.12734  -0.00004  -0.00035  -0.00040  -0.00055   2.12679
   A111       2.02699  -0.00013   0.00086  -0.00073   0.00032   2.02731
   A112       2.08041  -0.00019   0.01510  -0.01000   0.00477   2.08518
   A113       2.14305  -0.00015  -0.00096   0.00088  -0.00034   2.14271
   A114       2.07195   0.00003   0.00056  -0.00069   0.00001   2.07197
   A115       2.06777   0.00012   0.00037  -0.00026   0.00025   2.06802
   A116       1.98241  -0.00010  -0.00081   0.00103   0.00011   1.98252
   A117       1.89807   0.00007  -0.00026  -0.00013  -0.00026   1.89782
   A118       1.90883   0.00012  -0.00001   0.00049   0.00041   1.90924
   A119       1.83002  -0.00004   0.00065  -0.00134  -0.00080   1.82922
   A120       1.94111   0.00001   0.00026   0.00035   0.00080   1.94191
   A121       1.90014  -0.00006   0.00020  -0.00055  -0.00036   1.89978
   A122       2.10481   0.00025   0.00002   0.00039   0.00036   2.10517
   A123       2.03593  -0.00041  -0.00033  -0.00061  -0.00094   2.03499
   A124       2.14115   0.00018   0.00004   0.00083   0.00086   2.14201
   A125       2.04936  -0.00019   0.00086   0.00256   0.00350   2.05285
   A126       2.06518  -0.00013   0.00006  -0.00021  -0.00012   2.06506
   A127       2.16098   0.00014  -0.00088  -0.00006  -0.00092   2.16006
   A128       2.04558  -0.00001   0.00002   0.00050   0.00055   2.04613
   A129       1.92353   0.00004  -0.00043   0.00012  -0.00030   1.92322
   A130       1.88930   0.00010   0.00016   0.00035   0.00051   1.88981
   A131       1.91276  -0.00011   0.00007  -0.00002   0.00005   1.91281
   A132       1.91114  -0.00005   0.00033  -0.00039  -0.00006   1.91107
   A133       1.92342  -0.00002  -0.00011  -0.00011  -0.00022   1.92320
   A134       1.90324   0.00004  -0.00002   0.00007   0.00005   1.90329
   A135       1.90271   0.00010   0.00021   0.00041   0.00062   1.90333
   A136       1.90570  -0.00004  -0.00001  -0.00046  -0.00047   1.90523
   A137       1.97904  -0.00008  -0.00015  -0.00016  -0.00031   1.97873
   A138       1.87417  -0.00003   0.00016  -0.00008   0.00008   1.87425
   A139       1.89486   0.00002  -0.00018   0.00033   0.00015   1.89502
   A140       1.90450   0.00004  -0.00001  -0.00004  -0.00004   1.90446
   A141       1.85615  -0.00011  -0.01160  -0.00338  -0.01513   1.84102
   A142       1.59253  -0.00006  -0.00318   0.00338  -0.00007   1.59246
   A143       1.70371   0.00004  -0.00099   0.00486   0.00419   1.70790
   A144       1.70776   0.00030  -0.00138   0.01149   0.01009   1.71786
   A145       1.67298  -0.00006   0.00308  -0.00010   0.00334   1.67632
   A146       1.57570  -0.00031  -0.00391  -0.00396  -0.00728   1.56842
   A147       1.38610  -0.00009   0.00703  -0.00546   0.00151   1.38761
   A148       1.37581   0.00033   0.00760  -0.00266   0.00493   1.38074
   A149       1.50216   0.00051   0.00574   0.00029   0.00635   1.50852
   A150       1.59742  -0.00024  -0.00242  -0.00401  -0.00653   1.59088
   A151       1.46322  -0.00013  -0.00195  -0.00041  -0.00226   1.46096
   A152       1.34669  -0.00006   0.00631  -0.00224   0.00453   1.35123
   A153       3.17926  -0.00015   0.00140  -0.00203  -0.00031   3.17895
   A154       3.24225  -0.00020  -0.00457  -0.00885  -0.01362   3.22863
   A155       3.56391   0.00020  -0.01297   0.00810  -0.00503   3.55888
   A156       3.29624  -0.00002  -0.00416   0.00824   0.00411   3.30036
   A157       3.36771  -0.00041   0.00293  -0.00860  -0.00586   3.36185
   A158       2.97542   0.00024   0.00432  -0.00040   0.00366   2.97909
   A159       3.09495  -0.00042  -0.00741  -0.00161  -0.00917   3.08578
   A160       3.29893  -0.00042  -0.00348  -0.00249  -0.00603   3.29290
    D1        3.11634   0.00003  -0.00075   0.00155   0.00081   3.11716
    D2        1.00951   0.00002  -0.00020   0.00199   0.00179   1.01130
    D3       -1.01450   0.00000  -0.00068   0.00166   0.00096  -1.01354
    D4        1.02588   0.00003  -0.00092   0.00159   0.00068   1.02656
    D5       -1.08094   0.00001  -0.00038   0.00202   0.00165  -1.07929
    D6       -3.10496  -0.00001  -0.00086   0.00169   0.00082  -3.10414
    D7       -1.07885   0.00002  -0.00142   0.00160   0.00018  -1.07867
    D8        3.09751   0.00000  -0.00088   0.00203   0.00116   3.09867
    D9        1.07349  -0.00002  -0.00136   0.00170   0.00033   1.07382
   D10       -1.95371  -0.00015  -0.01844  -0.00294  -0.02140  -1.97511
   D11        1.17016  -0.00022  -0.01485  -0.00915  -0.02408   1.14608
   D12        0.16638  -0.00013  -0.01866  -0.00344  -0.02209   0.14429
   D13       -2.99295  -0.00020  -0.01507  -0.00964  -0.02477  -3.01771
   D14        2.18485  -0.00009  -0.01860  -0.00314  -0.02172   2.16313
   D15       -0.97447  -0.00017  -0.01502  -0.00935  -0.02440  -0.99887
   D16        3.11979   0.00025   0.00150   0.00138   0.00279   3.12257
   D17       -0.02316   0.00004   0.00573  -0.00202   0.00374  -0.01942
   D18       -0.00640   0.00032  -0.00160   0.00676   0.00511  -0.00129
   D19        3.13384   0.00010   0.00262   0.00336   0.00606   3.13990
   D20       -3.12620  -0.00002  -0.00185   0.00146  -0.00032  -3.12652
   D21        0.01676  -0.00004  -0.00294   0.00051  -0.00237   0.01439
   D22        0.00183  -0.00008   0.00089  -0.00330  -0.00238  -0.00055
   D23       -3.13840  -0.00010  -0.00020  -0.00424  -0.00443   3.14035
   D24        0.00867  -0.00044   0.00173  -0.00778  -0.00600   0.00268
   D25       -3.03780  -0.00042  -0.01051  -0.01034  -0.02050  -3.05830
   D26       -3.13167  -0.00024  -0.00215  -0.00464  -0.00688  -3.13854
   D27        0.10504  -0.00022  -0.01438  -0.00720  -0.02138   0.08366
   D28        0.00361  -0.00020   0.00016  -0.00149  -0.00132   0.00229
   D29        3.14006   0.00005   0.00103   0.00002   0.00109   3.14115
   D30       -3.13935  -0.00018   0.00126  -0.00054   0.00074  -3.13861
   D31       -0.00291   0.00007   0.00214   0.00097   0.00316   0.00025
   D32       -0.00743   0.00039  -0.00114   0.00559   0.00442  -0.00302
   D33        3.04263   0.00035   0.01021   0.00732   0.01770   3.06034
   D34        3.13945   0.00013  -0.00204   0.00404   0.00194   3.14139
   D35       -0.09367   0.00010   0.00931   0.00577   0.01522  -0.07845
   D36        1.70566  -0.00023   0.02286   0.00093   0.02364   1.72930
   D37       -2.89379  -0.00033   0.02475   0.00164   0.02627  -2.86751
   D38        0.09047   0.00009   0.02824   0.00413   0.03230   0.12277
   D39       -1.38929   0.00019   0.03028   0.00254   0.03281  -1.35648
   D40       -1.32412  -0.00020   0.00872  -0.00165   0.00698  -1.31713
   D41        0.35962  -0.00029   0.01061  -0.00094   0.00962   0.36924
   D42       -2.93931   0.00013   0.01409   0.00155   0.01564  -2.92366
   D43        1.86412   0.00023   0.01613  -0.00004   0.01615   1.88027
   D44        1.09383  -0.00002  -0.00495   0.00349  -0.00146   1.09237
   D45       -3.07550   0.00004  -0.00412   0.00356  -0.00057  -3.07607
   D46       -1.02300   0.00002  -0.00455   0.00319  -0.00135  -1.02434
   D47       -1.00763  -0.00005  -0.00458   0.00295  -0.00164  -1.00927
   D48        1.10623   0.00001  -0.00376   0.00302  -0.00075   1.10548
   D49       -3.12446   0.00000  -0.00418   0.00265  -0.00152  -3.12598
   D50       -3.09695  -0.00003  -0.00473   0.00321  -0.00153  -3.09848
   D51       -0.98309   0.00003  -0.00391   0.00328  -0.00064  -0.98373
   D52        1.06941   0.00001  -0.00433   0.00291  -0.00141   1.06800
   D53       -1.06296   0.00005  -0.00038   0.00273   0.00238  -1.06058
   D54        1.05472   0.00008   0.00012   0.00358   0.00370   1.05842
   D55        3.13769   0.00011  -0.00002   0.00423   0.00424  -3.14126
   D56        3.09532  -0.00004  -0.00106   0.00260   0.00157   3.09689
   D57       -1.07018   0.00000  -0.00056   0.00344   0.00289  -1.06729
   D58        1.01279   0.00003  -0.00069   0.00410   0.00342   1.01621
   D59        1.06382   0.00001  -0.00051   0.00307   0.00257   1.06639
   D60       -3.10168   0.00005  -0.00001   0.00392   0.00389  -3.09779
   D61       -1.01871   0.00008  -0.00015   0.00457   0.00442  -1.01428
   D62       -0.97634   0.00025   0.00053   0.00202   0.00254  -0.97381
   D63        2.12859   0.00006   0.00390  -0.01264  -0.00874   2.11985
   D64       -3.11393   0.00019   0.00006   0.00154   0.00161  -3.11231
   D65       -0.00899   0.00000   0.00343  -0.01311  -0.00967  -0.01866
   D66        1.11716   0.00002  -0.00040   0.00038  -0.00003   1.11712
   D67       -2.06110  -0.00017   0.00297  -0.01428  -0.01131  -2.07241
   D68        2.98617   0.00005   0.00439  -0.00493  -0.00049   2.98568
   D69       -0.11632   0.00025   0.00077   0.01074   0.01153  -0.10478
   D70       -2.99487  -0.00012  -0.00326  -0.00009  -0.00336  -2.99823
   D71        0.11038  -0.00030   0.00001  -0.01460  -0.01462   0.09576
   D72        0.02895   0.00006  -0.00007   0.00173   0.00177   0.03072
   D73       -0.08802   0.00027   0.00092   0.01196   0.01311  -0.07492
   D74        2.21492   0.00021   0.00480   0.00937   0.01429   2.22921
   D75       -1.04131   0.00000  -0.00049   0.00022  -0.00028  -1.04159
   D76        1.08034  -0.00001  -0.00088  -0.00018  -0.00106   1.07929
   D77        3.10160   0.00000  -0.00082  -0.00034  -0.00115   3.10044
   D78       -3.13352   0.00001  -0.00006   0.00039   0.00032  -3.13319
   D79       -1.01186  -0.00001  -0.00045  -0.00001  -0.00045  -1.01231
   D80        1.00939   0.00000  -0.00039  -0.00017  -0.00055   1.00884
   D81        1.06614   0.00001  -0.00045   0.00032  -0.00014   1.06600
   D82       -3.09539   0.00000  -0.00084  -0.00007  -0.00091  -3.09631
   D83       -1.07414   0.00001  -0.00078  -0.00024  -0.00101  -1.07515
   D84       -0.24694   0.00006   0.01445   0.00569   0.02019  -0.22676
   D85        2.87869   0.00007   0.01139   0.00495   0.01641   2.89509
   D86       -2.36806   0.00006   0.01490   0.00616   0.02108  -2.34699
   D87        0.75757   0.00008   0.01184   0.00542   0.01730   0.77486
   D88        1.88950  -0.00001   0.01488   0.00594   0.02083   1.91033
   D89       -1.26806   0.00001   0.01182   0.00520   0.01705  -1.25101
   D90        3.12246   0.00005  -0.00214  -0.00180  -0.00389   3.11857
   D91        0.02173  -0.00003  -0.00290  -0.00116  -0.00405   0.01768
   D92       -0.00519   0.00004   0.00053  -0.00116  -0.00059  -0.00578
   D93       -3.10592  -0.00005  -0.00023  -0.00051  -0.00075  -3.10667
   D94       -3.12142  -0.00002   0.00201   0.00215   0.00410  -3.11733
   D95       -0.02185   0.00003   0.00193   0.00106   0.00297  -0.01888
   D96        0.00810  -0.00001  -0.00031   0.00159   0.00124   0.00934
   D97        3.10767   0.00004  -0.00039   0.00050   0.00012   3.10779
   D98        0.00042  -0.00005  -0.00057   0.00031  -0.00029   0.00014
   D99       -2.94955   0.00010   0.00521   0.00304   0.00818  -2.94137
   D100       3.10472   0.00002   0.00011  -0.00029  -0.00016   3.10456
   D101       0.15475   0.00017   0.00589   0.00244   0.00831   0.16306
   D102      -0.00821  -0.00002  -0.00004  -0.00147  -0.00149  -0.00970
   D103       3.08298   0.00002  -0.00161  -0.00360  -0.00517   3.07781
   D104      -3.10776  -0.00007   0.00004  -0.00037  -0.00035  -3.10811
   D105      -0.01657  -0.00003  -0.00153  -0.00250  -0.00403  -0.02061
   D106       0.00476   0.00005   0.00037   0.00071   0.00109   0.00585
   D107       2.95584  -0.00008  -0.00534  -0.00172  -0.00702   2.94882
   D108      -3.08745   0.00002   0.00197   0.00282   0.00480  -3.08265
   D109      -0.13638  -0.00011  -0.00375   0.00039  -0.00331  -0.13969
   D110      -0.44021   0.00005  -0.00257   0.00155  -0.00112  -0.44133
   D111      -2.06388   0.00014   0.00134  -0.00157  -0.00021  -2.06408
   D112       1.27060  -0.00001  -0.00491   0.00529   0.00051   1.27111
   D113       2.86756  -0.00020  -0.00689   0.00195  -0.00478   2.86277
   D114       2.92705   0.00021   0.00420   0.00460   0.00869   2.93575
   D115       1.30338   0.00031   0.00811   0.00149   0.00961   1.31299
   D116      -1.64533   0.00016   0.00186   0.00834   0.01032  -1.63501
   D117      -0.04837  -0.00003  -0.00012   0.00500   0.00503  -0.04334
   D118      -1.04953  -0.00002  -0.00011  -0.00150  -0.00161  -1.05114
   D119       3.10471   0.00001   0.00004  -0.00140  -0.00134   3.10337
   D120       1.08179  -0.00003  -0.00007  -0.00172  -0.00180   1.07999
   D121       1.05778  -0.00001   0.00008  -0.00130  -0.00122   1.05656
   D122      -1.07116   0.00002   0.00023  -0.00120  -0.00095  -1.07211
   D123      -3.09409  -0.00002   0.00013  -0.00152  -0.00141  -3.09550
   D124      -3.13118  -0.00001  -0.00015  -0.00131  -0.00147  -3.13265
   D125       1.02306   0.00002  -0.00001  -0.00121  -0.00120   1.02186
   D126      -0.99986  -0.00002  -0.00011  -0.00153  -0.00166  -1.00152
   D127       0.46899  -0.00019  -0.01089  -0.02416  -0.03505   0.43393
   D128      -2.69657  -0.00004  -0.00821  -0.02319  -0.03138  -2.72796
   D129       2.59709  -0.00024  -0.01103  -0.02441  -0.03548   2.56161
   D130      -0.56847  -0.00009  -0.00835  -0.02345  -0.03181  -0.60028
   D131      -1.65690  -0.00014  -0.01080  -0.02416  -0.03496  -1.69186
   D132       1.46073   0.00001  -0.00812  -0.02319  -0.03129   1.42944
   D133       3.12734  -0.00004   0.00122   0.00154   0.00284   3.13018
   D134      -0.00718   0.00000   0.00067  -0.00065   0.00004  -0.00713
   D135       0.00660  -0.00017  -0.00109   0.00070  -0.00036   0.00625
   D136      -3.12791  -0.00014  -0.00164  -0.00148  -0.00315  -3.13107
   D137      -3.13081   0.00005  -0.00142  -0.00055  -0.00197  -3.13278
   D138       0.01809   0.00003  -0.00076   0.00012  -0.00064   0.01745
   D139      -0.00747   0.00015   0.00065   0.00017   0.00080  -0.00666
   D140       3.14143   0.00013   0.00130   0.00084   0.00213  -3.13962
   D141      -0.00338   0.00014   0.00115  -0.00135  -0.00023  -0.00361
   D142       3.04650   0.00015  -0.00005  -0.00218  -0.00232   3.04418
   D143       3.13179   0.00011   0.00165   0.00064   0.00231   3.13411
   D144      -0.10152   0.00012   0.00045  -0.00019   0.00022  -0.10129
   D145       0.00570  -0.00007   0.00004  -0.00103  -0.00098   0.00471
   D146      -3.12826  -0.00002   0.00032   0.00073   0.00106  -3.12720
   D147       3.13998  -0.00005  -0.00061  -0.00170  -0.00232   3.13766
   D148       0.00602   0.00000  -0.00033   0.00006  -0.00028   0.00575
   D149      -0.00145  -0.00004  -0.00072   0.00144   0.00074  -0.00071
   D150      -3.05424  -0.00017   0.00033   0.00208   0.00242  -3.05182
   D151       3.13260  -0.00009  -0.00097  -0.00030  -0.00126   3.13134
   D152       0.07981  -0.00022   0.00008   0.00034   0.00041   0.08023
   D153      -1.48265   0.00016   0.00349   0.01857   0.02221  -1.46043
   D154       0.37744   0.00004  -0.00847   0.01555   0.00715   0.38459
   D155       1.73827   0.00001  -0.00075   0.00955   0.00869   1.74696
   D156       3.09393  -0.00015   0.00474   0.00728   0.01201   3.10594
   D157       1.55208   0.00022   0.00216   0.01770   0.01999   1.57207
   D158      -2.87102   0.00010  -0.00980   0.01467   0.00493  -2.86610
   D159      -1.51019   0.00007  -0.00207   0.00868   0.00647  -1.50373
   D160      -0.15453  -0.00010   0.00341   0.00641   0.00979  -0.14475
   D161       0.05359  -0.00022  -0.00123  -0.00729  -0.00839   0.04520
   D162      -2.46545  -0.00016   0.00112  -0.00160  -0.00042  -2.46587
   D163       1.87677  -0.00018  -0.01336  -0.00146  -0.01494   1.86183
   D164       0.01732  -0.00003  -0.00141   0.00229   0.00120   0.01852
   D165      -1.36884   0.00007  -0.00829   0.00787  -0.00015  -1.36900
   D166      -2.71118   0.00011  -0.01480   0.00968  -0.00538  -2.71656
   D167      -0.40565  -0.00039  -0.01828   0.00433  -0.01423  -0.41988
   D168      -2.26510  -0.00024  -0.00633   0.00809   0.00191  -2.26319
   D169       2.63192  -0.00014  -0.01321   0.01366   0.00056   2.63248
   D170       1.28958  -0.00010  -0.01972   0.01547  -0.00466   1.28492
   D171       0.83663   0.00020   0.00584   0.00638   0.01228   0.84890
   D172      -2.32318   0.00016   0.00617   0.00779   0.01412  -2.30906
   D173       0.05355  -0.00009   0.00044   0.00239   0.00305   0.05660
   D174      -3.11937  -0.00005   0.00000  -0.00015   0.00010  -3.11927
   D175      -3.07082  -0.00006   0.00014   0.00105   0.00132  -3.06950
   D176       0.03944  -0.00001  -0.00030  -0.00149  -0.00163   0.03781
   D177      -1.15208   0.00003  -0.00048   0.00102   0.00049  -1.15159
   D178       0.89056   0.00003  -0.00018   0.00089   0.00067   0.89123
   D179       3.01808  -0.00001  -0.00030   0.00040   0.00006   3.01814
   D180       1.97231   0.00000  -0.00018   0.00237   0.00223   1.97453
   D181      -2.26824   0.00000   0.00012   0.00225   0.00241  -2.26583
   D182      -0.14072  -0.00004   0.00000   0.00176   0.00180  -0.13893
   D183       3.11788   0.00015  -0.00106  -0.00991  -0.01140   3.10648
   D184       1.40393   0.00026  -0.00188  -0.01162  -0.01347   1.39045
   D185      -1.59449  -0.00012  -0.00434  -0.01333  -0.01756  -1.61205
   D186      -0.14019  -0.00021  -0.00540  -0.01294  -0.01815  -0.15833
   D187      -1.63452  -0.00006   0.00971  -0.00717   0.00280  -1.63172
   D188       0.39586  -0.00013   0.00988  -0.00830   0.00170   0.39755
   D189       2.46888  -0.00009   0.00997  -0.00876   0.00135   2.47023
   D190       1.53833  -0.00010   0.01016  -0.00463   0.00575   1.54407
   D191      -2.71448  -0.00017   0.01032  -0.00576   0.00464  -2.70984
   D192      -0.64146  -0.00013   0.01041  -0.00622   0.00430  -0.63716
   D193       0.81227  -0.00025  -0.00391  -0.00938  -0.01313   0.79913
   D194      -2.38243   0.00008  -0.01033   0.00319  -0.00704  -2.38947
   D195      -1.25766  -0.00025  -0.00358  -0.00892  -0.01236  -1.27002
   D196       1.83083   0.00008  -0.01000   0.00364  -0.00627   1.82456
   D197       2.97461  -0.00016  -0.00433  -0.00767  -0.01188   2.96274
   D198      -0.22008   0.00017  -0.01075   0.00489  -0.00579  -0.22587
   D199       1.16163   0.00013  -0.01511   0.01005  -0.00488   1.15675
   D200      -1.92357  -0.00020  -0.00826  -0.00325  -0.01130  -1.93488
   D201       0.01099  -0.00017   0.00432  -0.00644  -0.00209   0.00890
   D202      -2.96385  -0.00018   0.00952  -0.00822   0.00133  -2.96252
   D203       3.09828   0.00017  -0.00225   0.00640   0.00412   3.10240
   D204       0.12344   0.00016   0.00295   0.00462   0.00754   0.13098
   D205       2.05589  -0.00007   0.00323   0.00371   0.00685   2.06274
   D206      -2.64399  -0.00008   0.00052   0.00640   0.00703  -2.63695
   D207       0.36513  -0.00006   0.00424  -0.00011   0.00383   0.36896
   D208      -1.25776   0.00015   0.00704   0.00367   0.01060  -1.24717
   D209      -2.23204  -0.00012  -0.02052  -0.01172  -0.03224  -2.26428
   D210      -0.14233  -0.00009  -0.02027  -0.01192  -0.03219  -0.17452
   D211       1.93155  -0.00004  -0.02016  -0.01165  -0.03181   1.89974
   D212       1.07458  -0.00011  -0.01538  -0.01342  -0.02880   1.04578
   D213      -3.11890  -0.00008  -0.01513  -0.01361  -0.02875   3.13554
   D214      -1.04502  -0.00004  -0.01502  -0.01335  -0.02837  -1.07338
         Item               Value     Threshold  Converged?
 Maximum Force            0.001706     0.000450     NO 
 RMS     Force            0.000219     0.000300     YES
 Maximum Displacement     0.126106     0.001800     NO 
 RMS     Displacement     0.024203     0.001200     NO 
 Predicted change in Energy=-1.132789D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.472503   -2.888667   -2.931793
      2          6           0       -3.708242   -1.624342   -3.409144
      3          6           0       -2.375823   -1.434394   -2.738434
      4          6           0       -1.903416   -0.471858   -1.856691
      5          7           0       -1.301252   -2.320202   -2.913750
      6          6           0       -0.241789   -1.879026   -2.155259
      7          7           0       -0.575131   -0.759818   -1.498869
      8          6           0       -5.345092   -0.472346    0.081937
      9          6           0       -5.847016    0.688077    0.968304
     10          6           0       -5.121965    2.027113    0.677135
     11          6           0       -3.630015    1.902145    0.939035
     12          8           0       -3.162565    1.524429    2.049301
     13          8           0       -2.831416    2.169431   -0.123601
     14          6           0       -2.492108   -3.303992    3.765248
     15          6           0       -1.084236   -2.976609    4.308877
     16          6           0       -0.275514   -2.097396    3.389703
     17          6           0       -0.436900   -1.709192    2.068634
     18          7           0        0.899113   -1.448869    3.810839
     19          6           0        1.397494   -0.698964    2.773857
     20          7           0        0.606381   -0.843614    1.702057
     21          6           0        4.241408   -4.593292   -0.860283
     22          6           0        4.880792   -3.286151   -1.374346
     23          6           0        3.952110   -2.105633   -1.273688
     24          6           0        2.865636   -1.835160   -0.454926
     25          7           0        4.085466   -0.963336   -2.080328
     26          6           0        3.103017   -0.062837   -1.746755
     27          7           0        2.351933   -0.568834   -0.763860
     28          1           0       -5.443047   -2.957896   -3.437013
     29          1           0       -4.649979   -2.850696   -1.851291
     30          1           0       -3.915754   -3.808894   -3.154274
     31          1           0       -4.316619   -0.735835   -3.208004
     32          1           0       -3.577612   -1.670125   -4.500769
     33          1           0       -2.422921    0.389421   -1.466680
     34          1           0       -1.307952   -3.144758   -3.500031
     35          1           0        0.711085   -2.379777   -2.108471
     36          1           0       -4.284110   -0.682827    0.267432
     37          1           0       -5.466035   -0.232051   -0.983724
     38          1           0       -5.911684   -1.390232    0.287127
     39          1           0       -6.924694    0.833103    0.811842
     40          1           0       -5.702475    0.434091    2.025866
     41          1           0       -5.278572    2.340858   -0.360246
     42          1           0       -5.523318    2.807269    1.337937
     43          1           0       -3.075205   -2.389278    3.606941
     44          1           0       -3.033509   -3.936386    4.477595
     45          1           0       -2.435419   -3.846203    2.812810
     46          1           0       -1.186205   -2.476481    5.283648
     47          1           0       -0.540616   -3.915230    4.496692
     48          1           0       -1.229397   -1.957801    1.382959
     49          1           0        1.291821   -1.495462    4.742635
     50          1           0        2.257564   -0.049214    2.816191
     51          1           0        3.954731   -4.507779    0.195034
     52          1           0        3.346542   -4.852421   -1.438910
     53          1           0        4.952631   -5.422682   -0.943043
     54          1           0        5.191092   -3.419580   -2.421118
     55          1           0        5.798914   -3.084814   -0.802595
     56          1           0        2.428089   -2.442986    0.318326
     57          1           0        4.787400   -0.829222   -2.797238
     58          1           0        2.946895    0.898796   -2.205017
     59          8           0       -0.644676    1.468609    0.686704
     60          1           0       -0.977227    1.260260    1.588364
     61          1           0       -1.760193    1.898472    0.142642
     62          6           0        3.522764    2.616097    1.168491
     63          8           0        2.864972    1.659166    1.660345
     64          7           0        2.909764    3.671844    0.534875
     65          6           0        1.456360    3.803446    0.442203
     66          6           0        0.867363    3.214713   -0.846771
     67          8           0        1.234572    2.064898   -1.263715
     68          7           0       -0.083821    3.947100   -1.466831
     69          1           0        0.997943    3.222273    1.250615
     70          1           0        1.177901    4.857202    0.561548
     71          1           0        3.487225    4.404393    0.140608
     72          1           0       -0.348514    4.837374   -1.058170
     73          6           0       -0.907497    3.444998   -2.582105
     74          1           0       -0.891302    4.156984   -3.414591
     75          1           0       -0.492975    2.490382   -2.911087
     76          1           0       -1.936065    3.288739   -2.238028
     77          6           0        5.039381    2.678702    1.260733
     78          1           0        5.329496    2.796133    2.311490
     79          1           0        5.460215    1.731132    0.909080
     80          1           0        5.476169    3.501095    0.684170
     81         29           0        0.696419    0.297444   -0.023318
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979435      0.0711995      0.0652299
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5174.4604341571 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34036 LenP2D=  123699.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984   -0.005253    0.001873   -0.000420 Ang=  -0.64 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47908744     A.U. after   18 cycles
            NFock= 18  Conv=0.40D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34036 LenP2D=  123699.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000101787   -0.000057424    0.000070784
      3        6           0.000102236    0.000018338   -0.000073412
      4        6          -0.000011957   -0.000008075    0.000350584
      5        7          -0.000049429   -0.000028952    0.000091462
      6        6           0.000098328    0.000202098   -0.000154220
      7        7          -0.001085363    0.000129137    0.000321839
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000013032    0.000165090    0.000066862
     10        6           0.000211175   -0.000557493   -0.000212774
     11        6          -0.000261956    0.000565589    0.000546375
     12        8          -0.000374730   -0.000342923    0.000081621
     13        8           0.002783749    0.000580145   -0.000685548
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000005255   -0.000005662    0.000052306
     16        6           0.000146216    0.000028390   -0.000194009
     17        6          -0.000273096   -0.000184956   -0.000025626
     18        7          -0.000227604   -0.000176133   -0.000067799
     19        6          -0.000242452   -0.000345839   -0.000226854
     20        7           0.000594207    0.000480924   -0.000142311
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000037386    0.000099404   -0.000129236
     23        6           0.000461742   -0.000216869   -0.000137294
     24        6           0.000152281   -0.000310566    0.000728535
     25        7          -0.000143946   -0.000230185   -0.000247276
     26        6           0.000510018   -0.000237384    0.000146590
     27        7          -0.000682882    0.001445845   -0.000631540
     28        1           0.000002617    0.000055583    0.000003570
     29        1          -0.000040647    0.000001012   -0.000036248
     30        1          -0.000002277    0.000084042    0.000030625
     31        1          -0.000012670    0.000069075   -0.000085150
     32        1          -0.000022314   -0.000074530   -0.000035029
     33        1           0.000093660    0.000144228   -0.000143360
     34        1           0.000012901   -0.000016454   -0.000005994
     35        1           0.000001698   -0.000010374    0.000017109
     36        1          -0.000031654   -0.000015108    0.000015385
     37        1          -0.000008039    0.000000907   -0.000013082
     38        1          -0.000041308   -0.000011244   -0.000024362
     39        1          -0.000012190   -0.000058534    0.000014116
     40        1           0.000046701   -0.000019655   -0.000004230
     41        1          -0.000014106    0.000045489   -0.000010506
     42        1          -0.000104370    0.000096382   -0.000017474
     43        1           0.000031660   -0.000008470   -0.000034548
     44        1           0.000019138    0.000011587    0.000000203
     45        1           0.000025809    0.000025457   -0.000022891
     46        1          -0.000005242    0.000007866    0.000010665
     47        1          -0.000023731    0.000007336   -0.000010777
     48        1           0.000065988    0.000137434    0.000029295
     49        1           0.000049216    0.000074954    0.000051437
     50        1           0.000170979    0.000202133    0.000102954
     51        1           0.000040671   -0.000013258    0.000005726
     52        1           0.000014684   -0.000007431    0.000022186
     53        1          -0.000015400   -0.000002498    0.000012293
     54        1          -0.000056095    0.000089313    0.000020197
     55        1           0.000072024   -0.000026868    0.000076757
     56        1          -0.000042566    0.000030669   -0.000002805
     57        1          -0.000030081    0.000071122    0.000079208
     58        1          -0.000176915   -0.000006769    0.000130232
     59        8          -0.003618436   -0.001278782    0.000215318
     60        1           0.001435130    0.000694242    0.000027225
     61        1          -0.000616815   -0.000352986   -0.000168574
     62        6           0.000265833    0.000184259    0.000255112
     63        8           0.000151123   -0.000203049   -0.000919021
     64        7          -0.000153403   -0.000465919   -0.000237229
     65        6          -0.000029221   -0.000114759    0.000063129
     66        6          -0.000013807    0.000573296   -0.000407253
     67        8           0.000416762   -0.001000934    0.000438694
     68        7          -0.000168752    0.000010914    0.000232652
     69        1          -0.000031077    0.000118683   -0.000001355
     70        1          -0.000026513    0.000035405   -0.000064184
     71        1           0.000015055    0.000047636    0.000213369
     72        1           0.000034600   -0.000031112    0.000011445
     73        6           0.000042720   -0.000036482   -0.000126416
     74        1          -0.000029726    0.000003138   -0.000081402
     75        1           0.000025098   -0.000068860    0.000096613
     76        1          -0.000022142    0.000018238    0.000021136
     77        6          -0.000063015   -0.000083848    0.000024364
     78        1           0.000029301    0.000022951    0.000022262
     79        1          -0.000001675    0.000021747   -0.000015089
     80        1          -0.000013759   -0.000000955   -0.000000659
     81       29           0.000759509    0.000166177    0.000673086
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003618436 RMS     0.000404023

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002546971 RMS     0.000220194
 Search for a local minimum.
 Step number  16 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15   16
 DE= -1.46D-04 DEPred=-1.13D-04 R= 1.29D+00
 TightC=F SS=  1.41D+00  RLast= 1.92D-01 DXNew= 3.0321D+00 5.7494D-01
 Trust test= 1.29D+00 RLast= 1.92D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00179   0.00230   0.00230   0.00231   0.00231
     Eigenvalues ---    0.00298   0.00332   0.00426   0.00493   0.00528
     Eigenvalues ---    0.00540   0.00633   0.00714   0.00734   0.00759
     Eigenvalues ---    0.00889   0.01208   0.01243   0.01279   0.01332
     Eigenvalues ---    0.01362   0.01378   0.01387   0.01463   0.01507
     Eigenvalues ---    0.01588   0.01671   0.01742   0.01816   0.01827
     Eigenvalues ---    0.01836   0.01918   0.01936   0.02002   0.02076
     Eigenvalues ---    0.02115   0.02131   0.02206   0.02224   0.02277
     Eigenvalues ---    0.02289   0.02367   0.02487   0.02622   0.02788
     Eigenvalues ---    0.02829   0.03176   0.03351   0.03511   0.03628
     Eigenvalues ---    0.03744   0.04004   0.04074   0.04327   0.04680
     Eigenvalues ---    0.04919   0.05056   0.05203   0.05341   0.05375
     Eigenvalues ---    0.05376   0.05392   0.05397   0.05417   0.05468
     Eigenvalues ---    0.05485   0.05510   0.05522   0.05536   0.05708
     Eigenvalues ---    0.05799   0.06599   0.06880   0.07033   0.07381
     Eigenvalues ---    0.07405   0.07476   0.07631   0.07776   0.08215
     Eigenvalues ---    0.08298   0.08838   0.09083   0.09196   0.09393
     Eigenvalues ---    0.09499   0.09557   0.09788   0.10096   0.10459
     Eigenvalues ---    0.11069   0.11849   0.12297   0.12593   0.12879
     Eigenvalues ---    0.12959   0.13012   0.13355   0.13957   0.14680
     Eigenvalues ---    0.15852   0.15889   0.15933   0.15971   0.15982
     Eigenvalues ---    0.15986   0.15990   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16003   0.16006   0.16008
     Eigenvalues ---    0.16023   0.16033   0.16049   0.16154   0.16328
     Eigenvalues ---    0.16655   0.17043   0.18287   0.19903   0.21280
     Eigenvalues ---    0.21445   0.21661   0.21855   0.22217   0.22327
     Eigenvalues ---    0.22513   0.22778   0.22924   0.23048   0.23474
     Eigenvalues ---    0.23507   0.24341   0.24689   0.24775   0.24963
     Eigenvalues ---    0.24988   0.25301   0.25590   0.25664   0.27291
     Eigenvalues ---    0.27689   0.28075   0.28112   0.28135   0.28205
     Eigenvalues ---    0.29464   0.30559   0.31435   0.31516   0.31684
     Eigenvalues ---    0.33593   0.33627   0.33640   0.33678   0.33692
     Eigenvalues ---    0.33751   0.33761   0.33769   0.33791   0.33859
     Eigenvalues ---    0.33890   0.33973   0.33980   0.34024   0.34043
     Eigenvalues ---    0.34057   0.34074   0.34092   0.34100   0.34102
     Eigenvalues ---    0.34122   0.34164   0.34171   0.34173   0.34226
     Eigenvalues ---    0.34229   0.34253   0.34261   0.34283   0.34594
     Eigenvalues ---    0.34946   0.35087   0.35219   0.35974   0.36302
     Eigenvalues ---    0.36308   0.36328   0.36340   0.36367   0.39089
     Eigenvalues ---    0.39426   0.39757   0.42420   0.42566   0.42700
     Eigenvalues ---    0.45113   0.45162   0.45248   0.45493   0.45594
     Eigenvalues ---    0.45606   0.45699   0.45774   0.48730   0.48812
     Eigenvalues ---    0.48947   0.49243   0.49284   0.54837   0.54983
     Eigenvalues ---    0.55136   0.55683   0.55775   0.71415   0.71732
     Eigenvalues ---    0.748031000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-5.70676642D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.23807    0.50336   -0.94416   -0.14554    0.34827
 Iteration  1 RMS(Cart)=  0.02169144 RMS(Int)=  0.00014896
 Iteration  2 RMS(Cart)=  0.00025470 RMS(Int)=  0.00007765
 New curvilinear step failed, DQL= 6.92D-07 SP=-1.16D-02.
 ITry= 1 IFail=1 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02070609 RMS(Int)=  0.00013911
 Iteration  2 RMS(Cart)=  0.00022904 RMS(Int)=  0.00007787
 New curvilinear step failed, DQL= 5.88D-07 SP=-1.43D-02.
 ITry= 2 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01976743 RMS(Int)=  0.00013036
 Iteration  2 RMS(Cart)=  0.00020536 RMS(Int)=  0.00007810
 New curvilinear step failed, DQL= 5.43D-07 SP=-1.66D-02.
 ITry= 3 IFail=1 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01888224 RMS(Int)=  0.00012269
 Iteration  2 RMS(Cart)=  0.00018405 RMS(Int)=  0.00007833
 New curvilinear step failed, DQL= 5.73D-07 SP=-1.67D-02.
 ITry= 4 IFail=1 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01805846 RMS(Int)=  0.00011604
 Iteration  2 RMS(Cart)=  0.00016507 RMS(Int)=  0.00007854
 New curvilinear step failed, DQL= 7.00D-07 SP=-1.50D-02.
 ITry= 5 IFail=1 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01730483 RMS(Int)=  0.00011038
 Iteration  2 RMS(Cart)=  0.00014861 RMS(Int)=  0.00007874
 New curvilinear step failed, DQL= 9.35D-07 SP=-1.03D-02.
 ITry= 6 IFail=1 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01663114 RMS(Int)=  0.00010563
 Iteration  2 RMS(Cart)=  0.00013412 RMS(Int)=  0.00007890
 New curvilinear step failed, DQL= 1.27D-06 SP=-7.10D-03.
 ITry= 7 IFail=1 DXMaxC= 9.62D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01604727 RMS(Int)=  0.00010174
 Iteration  2 RMS(Cart)=  0.00012228 RMS(Int)=  0.00007904
 New curvilinear step failed, DQL= 1.69D-06 SP=-5.77D-03.
 ITry= 8 IFail=1 DXMaxC= 9.12D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01556331 RMS(Int)=  0.00009868
 Iteration  2 RMS(Cart)=  0.00011295 RMS(Int)=  0.00007913
 New curvilinear step failed, DQL= 2.16D-06 SP=-4.65D-03.
 ITry= 9 IFail=1 DXMaxC= 8.62D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01518887 RMS(Int)=  0.00009639
 Iteration  2 RMS(Cart)=  0.00010658 RMS(Int)=  0.00007918
 New curvilinear step failed, DQL= 2.76D-06 SP=-3.73D-03.
 ITry=10 IFail=1 DXMaxC= 8.12D-02 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00434023 RMS(Int)=  0.00753451 XScale=  4.99983509
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00433975 RMS(Int)=  0.00565081 XScale=  2.49977479
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00433783 RMS(Int)=  0.00376728 XScale=  1.66644676
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00433318 RMS(Int)=  0.00188470 XScale=  1.24981121
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00432082 RMS(Int)=  0.00008889 XScale=  0.99987670
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00009213 RMS(Int)=  0.00007620 XScale=  0.99997467
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000031 RMS(Int)=  0.00007620 XScale=  0.99998602
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000854 RMS(Int)=  0.00001102 XScale=  5.07140746
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69439  -0.00018  -0.00001   0.00000  -0.00003  -7.69442
    Y1        4.79980   0.00018  -0.00002   0.00000  -0.00003   4.79977
    Z1        6.72644  -0.00007   0.00000   0.00000   0.00001   6.72645
    X8       -9.88383   0.00001  -0.00001   0.00000  -0.00002  -9.88385
    Y8        1.69843  -0.00011   0.00002   0.00000   0.00001   1.69844
    Z8        0.27730   0.00011   0.00001   0.00000   0.00003   0.27733
   X14       -4.28473   0.00001   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00830   0.00012   0.00000   0.00000   0.00001   8.00831
   Z14       -5.63741  -0.00014  -0.00001   0.00000  -0.00005  -5.63746
   X21        8.85528   0.00015   0.00002   0.00000   0.00004   8.85533
   Y21        7.56518  -0.00003   0.00001   0.00000   0.00001   7.56519
   Z21        2.81230   0.00008   0.00000   0.00000   0.00001   2.81231
    R1        2.93393  -0.00010  -0.00086   0.00018  -0.00066   2.93327
    R2        2.07181   0.00000  -0.00012   0.00010  -0.00002   2.07179
    R3        2.07046   0.00004  -0.00002   0.00009   0.00006   2.07052
    R4        2.07551   0.00007   0.00011   0.00009   0.00019   2.07570
    R5        2.84168   0.00000  -0.00036   0.00021  -0.00019   2.84149
    R6        2.07011  -0.00001  -0.00025   0.00003  -0.00022   2.06989
    R7        2.07939  -0.00002   0.00004  -0.00014  -0.00010   2.07929
    R8        2.62333  -0.00010  -0.00063  -0.00017  -0.00077   2.62256
    R9        2.65242  -0.00002  -0.00007   0.00015   0.00004   2.65246
   R10        2.65592  -0.00012   0.00036  -0.00056  -0.00018   2.65575
   R11        2.03863  -0.00008   0.00034  -0.00045  -0.00010   2.03852
   R12        2.59960   0.00004  -0.00021  -0.00003  -0.00029   2.59930
   R13        1.91195  -0.00001  -0.00006   0.00002  -0.00004   1.91192
   R14        2.53152   0.00009   0.00018  -0.00001   0.00017   2.53169
   R15        2.03609   0.00000   0.00001  -0.00002  -0.00001   2.03608
   R16        4.18816   0.00088  -0.01491  -0.00423  -0.01915   4.16901
   R17        2.91787  -0.00008   0.00014  -0.00038  -0.00026   2.91761
   R18        2.07388  -0.00004   0.00001  -0.00007  -0.00006   2.07382
   R19        2.07698  -0.00001  -0.00006  -0.00009  -0.00015   2.07684
   R20        2.07495   0.00001  -0.00006   0.00001  -0.00005   2.07490
   R21        2.92968   0.00018   0.00115   0.00014   0.00127   2.93096
   R22        2.07604   0.00002   0.00007   0.00002   0.00009   2.07613
   R23        2.07340   0.00000   0.00019  -0.00002   0.00017   2.07357
   R24        2.87221  -0.00010  -0.00005  -0.00134  -0.00142   2.87079
   R25        2.06933  -0.00003  -0.00011  -0.00017  -0.00028   2.06905
   R26        2.07559   0.00001  -0.00026  -0.00010  -0.00036   2.07523
   R27        2.38575  -0.00020  -0.00018  -0.00156  -0.00173   2.38402
   R28        2.56223   0.00003   0.00069   0.00215   0.00284   2.56508
   R29        4.24997   0.00023   0.01536   0.03747   0.05283   4.30280
   R30        2.14783  -0.00255  -0.01251  -0.01497  -0.02750   2.12033
   R31        2.91827  -0.00005   0.00012  -0.00005   0.00010   2.91837
   R32        2.07161  -0.00001   0.00015  -0.00009   0.00006   2.07167
   R33        2.07050   0.00000   0.00002   0.00002   0.00004   2.07054
   R34        2.07384  -0.00001  -0.00001  -0.00002  -0.00004   2.07380
   R35        2.84837  -0.00014  -0.00024  -0.00003  -0.00030   2.84807
   R36        2.07930  -0.00001   0.00006  -0.00003   0.00003   2.07934
   R37        2.08025  -0.00001  -0.00001  -0.00004  -0.00005   2.08021
   R38        2.61982  -0.00004  -0.00037   0.00021  -0.00024   2.61958
   R39        2.65753  -0.00006   0.00054  -0.00043   0.00017   2.65770
   R40        2.65373  -0.00005  -0.00013  -0.00011  -0.00033   2.65340
   R41        2.03531  -0.00001   0.00006  -0.00005   0.00001   2.03532
   R42        2.59524   0.00005   0.00043   0.00027   0.00076   2.59600
   R43        1.91286  -0.00001  -0.00005   0.00000  -0.00005   1.91281
   R44        2.53219   0.00007  -0.00039   0.00035  -0.00006   2.53213
   R45        2.03853  -0.00002   0.00005   0.00004   0.00009   2.03862
   R46        3.91271   0.00033   0.01139   0.00195   0.01329   3.92600
   R47        2.91636   0.00005  -0.00001  -0.00030  -0.00030   2.91606
   R48        2.07284  -0.00002   0.00002  -0.00009  -0.00006   2.07278
   R49        2.07245   0.00000   0.00018  -0.00005   0.00013   2.07258
   R50        2.07059  -0.00001  -0.00007  -0.00002  -0.00009   2.07049
   R51        2.84478   0.00002  -0.00014  -0.00013  -0.00032   2.84445
   R52        2.07854  -0.00001   0.00002   0.00001   0.00003   2.07857
   R53        2.07903   0.00002   0.00012   0.00012   0.00024   2.07927
   R54        2.62117  -0.00005  -0.00063  -0.00001  -0.00070   2.62047
   R55        2.65458   0.00000   0.00082  -0.00009   0.00076   2.65533
   R56        2.64758  -0.00024   0.00008  -0.00047  -0.00046   2.64712
   R57        2.03426   0.00004  -0.00018   0.00020   0.00002   2.03428
   R58        2.59614  -0.00008  -0.00064   0.00021  -0.00040   2.59574
   R59        1.91288   0.00001   0.00007  -0.00003   0.00003   1.91292
   R60        2.52563   0.00051   0.00024   0.00046   0.00069   2.52631
   R61        2.03452   0.00007   0.00058  -0.00011   0.00046   2.03499
   R62        3.79810   0.00013  -0.00494   0.00091  -0.00408   3.79402
   R63        1.85827  -0.00021  -0.00033  -0.00061  -0.00095   1.85732
   R64        2.48207  -0.00188   0.00198   0.02419   0.02615   2.50822
   R65        3.62231   0.00076   0.00196   0.00049   0.00246   3.62477
   R66        2.38310   0.00022   0.00016  -0.00036  -0.00030   2.38280
   R67        2.59921   0.00028   0.00096   0.00041   0.00120   2.60041
   R68        2.87372  -0.00005  -0.00012   0.00003  -0.00009   2.87364
   R69        5.79121   0.00072   0.02080   0.08277   0.10366   5.89487
   R70        2.76333  -0.00003   0.00053  -0.00038   0.00007   2.76339
   R71        1.91370   0.00001  -0.00007   0.00008   0.00002   1.91372
   R72        2.89996   0.00000   0.00017  -0.00019  -0.00015   2.89982
   R73        2.07133   0.00010  -0.00008  -0.00006  -0.00014   2.07119
   R74        2.07198   0.00000   0.00013   0.00012   0.00025   2.07222
   R75        2.41320  -0.00007  -0.00119   0.00002  -0.00112   2.41208
   R76        2.55331   0.00020   0.00068   0.00037   0.00105   2.55436
   R77        4.20526   0.00067   0.01189   0.00075   0.01279   4.21805
   R78        1.91754   0.00000  -0.00016   0.00004  -0.00012   1.91742
   R79        2.78655  -0.00010  -0.00017  -0.00043  -0.00061   2.78594
   R80        2.07028  -0.00005   0.00005  -0.00021  -0.00016   2.07012
   R81        2.06262   0.00000   0.00007   0.00006   0.00013   2.06275
   R82        2.07075   0.00002   0.00031   0.00001   0.00032   2.07106
   R83        2.07186  -0.00001   0.00002  -0.00006  -0.00004   2.07182
   R84        2.06893   0.00001   0.00002   0.00004   0.00006   2.06899
   R85        2.06969   0.00000   0.00000  -0.00003  -0.00003   2.06966
    A1        1.92357   0.00005   0.00012   0.00057   0.00069   1.92426
    A2        1.93342  -0.00001   0.00065  -0.00052   0.00013   1.93355
    A3        1.95033   0.00006   0.00023   0.00035   0.00058   1.95092
    A4        1.88940  -0.00003  -0.00033  -0.00009  -0.00042   1.88898
    A5        1.87810  -0.00007  -0.00065  -0.00016  -0.00081   1.87729
    A6        1.88695  -0.00002  -0.00008  -0.00016  -0.00024   1.88671
    A7        1.98439  -0.00011  -0.00132  -0.00019  -0.00160   1.98278
    A8        1.90781   0.00004   0.00007  -0.00016  -0.00006   1.90774
    A9        1.90665   0.00002   0.00103   0.00012   0.00117   1.90782
   A10        1.88361   0.00003  -0.00017  -0.00010  -0.00024   1.88337
   A11        1.92042   0.00004   0.00034   0.00023   0.00060   1.92102
   A12        1.85650   0.00000   0.00012   0.00013   0.00023   1.85673
   A13        2.30826  -0.00003  -0.00056  -0.00026  -0.00074   2.30752
   A14        2.14471   0.00001   0.00024   0.00044   0.00059   2.14531
   A15        1.83008   0.00002   0.00032  -0.00017   0.00016   1.83024
   A16        1.91906   0.00006  -0.00007   0.00000  -0.00010   1.91895
   A17        2.23867   0.00010  -0.00135   0.00105  -0.00029   2.23838
   A18        2.12546  -0.00016   0.00142  -0.00105   0.00038   2.12584
   A19        1.89479  -0.00003  -0.00014   0.00022   0.00008   1.89486
   A20        2.19153   0.00003   0.00014   0.00008   0.00022   2.19175
   A21        2.19687   0.00000   0.00000  -0.00030  -0.00030   2.19657
   A22        1.92459  -0.00003   0.00008  -0.00049  -0.00037   1.92422
   A23        2.16036   0.00001  -0.00018   0.00046   0.00027   2.16063
   A24        2.19823   0.00002   0.00009   0.00003   0.00011   2.19834
   A25        1.85626  -0.00002  -0.00019   0.00043   0.00022   1.85648
   A26        2.23191   0.00022  -0.00218  -0.00292  -0.00504   2.22687
   A27        2.19199  -0.00020   0.00315   0.00268   0.00563   2.19762
   A28        1.94054   0.00002   0.00010   0.00049   0.00059   1.94113
   A29        1.93532  -0.00001   0.00046  -0.00023   0.00023   1.93556
   A30        1.93182  -0.00007  -0.00082  -0.00050  -0.00133   1.93049
   A31        1.88830   0.00000   0.00001   0.00010   0.00011   1.88841
   A32        1.88279   0.00003   0.00019   0.00005   0.00024   1.88303
   A33        1.88302   0.00002   0.00007   0.00010   0.00017   1.88319
   A34        1.97064   0.00041   0.00236   0.00004   0.00236   1.97300
   A35        1.91382  -0.00008  -0.00064   0.00107   0.00045   1.91427
   A36        1.91401  -0.00013   0.00004  -0.00055  -0.00051   1.91350
   A37        1.89442  -0.00016  -0.00109  -0.00003  -0.00111   1.89331
   A38        1.89585  -0.00014  -0.00029  -0.00078  -0.00106   1.89479
   A39        1.87241   0.00008  -0.00052   0.00024  -0.00028   1.87213
   A40        1.93446   0.00004  -0.00029  -0.00117  -0.00156   1.93290
   A41        1.93746   0.00007  -0.00015  -0.00011  -0.00022   1.93724
   A42        1.90668  -0.00022  -0.00167  -0.00072  -0.00238   1.90430
   A43        1.90411  -0.00001   0.00085   0.00006   0.00093   1.90504
   A44        1.88959   0.00008  -0.00007   0.00121   0.00117   1.89076
   A45        1.89039   0.00004   0.00137   0.00082   0.00217   1.89256
   A46        2.14074  -0.00005   0.00020   0.00196   0.00213   2.14287
   A47        2.01186   0.00040   0.00054  -0.00150  -0.00093   2.01093
   A48        2.12955  -0.00033  -0.00072  -0.00020  -0.00092   2.12863
   A49        1.78716  -0.00043  -0.00100  -0.00142  -0.00242   1.78474
   A50        1.90132   0.00039   0.00042   0.00493   0.00528   1.90660
   A51        1.93784  -0.00005  -0.00030  -0.00025  -0.00055   1.93730
   A52        1.92194  -0.00001   0.00017  -0.00015   0.00002   1.92196
   A53        1.94246  -0.00002   0.00009  -0.00011  -0.00002   1.94244
   A54        1.88879   0.00003  -0.00017   0.00023   0.00005   1.88884
   A55        1.89063   0.00005   0.00010   0.00038   0.00048   1.89111
   A56        1.88033   0.00001   0.00011  -0.00008   0.00003   1.88036
   A57        1.98028  -0.00029  -0.00039  -0.00060  -0.00109   1.97919
   A58        1.90047   0.00008  -0.00028   0.00017  -0.00007   1.90039
   A59        1.90658   0.00006   0.00037  -0.00026   0.00013   1.90671
   A60        1.90163   0.00009  -0.00029   0.00034   0.00008   1.90170
   A61        1.91393   0.00011   0.00070   0.00029   0.00103   1.91496
   A62        1.85686  -0.00004  -0.00010   0.00010  -0.00001   1.85684
   A63        2.32126  -0.00034  -0.00020  -0.00067  -0.00102   2.32024
   A64        2.13474   0.00027   0.00018   0.00071   0.00102   2.13576
   A65        1.82705   0.00007  -0.00002  -0.00002  -0.00004   1.82702
   A66        1.91226  -0.00004  -0.00003   0.00040   0.00037   1.91263
   A67        2.24936  -0.00004  -0.00053  -0.00016  -0.00069   2.24867
   A68        2.12086   0.00008   0.00057  -0.00018   0.00039   2.12125
   A69        1.90583  -0.00001  -0.00011  -0.00013  -0.00024   1.90559
   A70        2.18766   0.00000  -0.00007   0.00016   0.00010   2.18777
   A71        2.18881   0.00002   0.00013   0.00014   0.00027   2.18908
   A72        1.90791  -0.00006  -0.00029   0.00034  -0.00004   1.90787
   A73        2.20011   0.00000  -0.00049   0.00006  -0.00039   2.19972
   A74        2.17381   0.00006   0.00057  -0.00029   0.00031   2.17412
   A75        1.87167   0.00004   0.00044  -0.00057  -0.00004   1.87164
   A76        2.20126  -0.00014   0.00041  -0.00057  -0.00021   2.20105
   A77        2.19121   0.00008  -0.00220   0.00030  -0.00152   2.18969
   A78        1.94198  -0.00002   0.00013  -0.00039  -0.00026   1.94172
   A79        1.94168  -0.00002   0.00025   0.00004   0.00029   1.94197
   A80        1.92521   0.00001  -0.00018  -0.00002  -0.00019   1.92502
   A81        1.88891   0.00004   0.00004   0.00034   0.00038   1.88928
   A82        1.87687   0.00000  -0.00016   0.00023   0.00007   1.87694
   A83        1.88698  -0.00001  -0.00010  -0.00018  -0.00028   1.88670
   A84        1.96746  -0.00025  -0.00034  -0.00134  -0.00180   1.96566
   A85        1.90831   0.00003   0.00053  -0.00054   0.00003   1.90833
   A86        1.90460   0.00008  -0.00019   0.00071   0.00055   1.90515
   A87        1.91007   0.00009   0.00036   0.00018   0.00057   1.91064
   A88        1.91406   0.00011  -0.00051   0.00097   0.00050   1.91456
   A89        1.85600  -0.00004   0.00018   0.00010   0.00027   1.85627
   A90        2.31257  -0.00043  -0.00092  -0.00099  -0.00202   2.31056
   A91        2.14209   0.00049   0.00059   0.00136   0.00205   2.14415
   A92        1.82839  -0.00005   0.00030  -0.00029   0.00003   1.82841
   A93        1.91059   0.00029  -0.00032   0.00088   0.00056   1.91115
   A94        2.25529  -0.00013   0.00005  -0.00026  -0.00021   2.25508
   A95        2.11730  -0.00016   0.00028  -0.00064  -0.00036   2.11695
   A96        1.90255  -0.00002  -0.00023  -0.00021  -0.00046   1.90208
   A97        2.18984  -0.00003   0.00013  -0.00020  -0.00005   2.18979
   A98        2.19077   0.00006   0.00005   0.00040   0.00047   2.19124
   A99        1.90952   0.00007  -0.00003   0.00048   0.00040   1.90993
   A100       2.19668   0.00003   0.00095  -0.00011   0.00087   2.19755
   A101       2.17694  -0.00011  -0.00096  -0.00037  -0.00130   2.17564
   A102       1.87371  -0.00028   0.00026  -0.00084  -0.00053   1.87318
   A103       2.22728   0.00079   0.00193   0.00143   0.00327   2.23056
   A104       2.17814  -0.00051  -0.00192  -0.00087  -0.00258   2.17555
   A105       1.73345   0.00072   0.00445   0.00255   0.00691   1.74035
   A106       2.03397  -0.00069  -0.00325  -0.00788  -0.01120   2.02277
   A107       2.26624  -0.00006  -0.00164   0.00177   0.00033   2.26657
   A108       2.08478  -0.00092  -0.00856  -0.00766  -0.01623   2.06854
   A109       2.12898  -0.00019   0.00029   0.00007   0.00014   2.12912
   A110       2.12679   0.00018   0.00009   0.00026   0.00046   2.12725
   A111       2.02731   0.00002  -0.00035  -0.00036  -0.00060   2.02671
   A112       2.08518  -0.00013  -0.00496  -0.01531  -0.02044   2.06474
   A113       2.14271  -0.00023  -0.00037   0.00049  -0.00004   2.14267
   A114       2.07197   0.00012   0.00024  -0.00037  -0.00001   2.07196
   A115       2.06802   0.00011   0.00003   0.00003   0.00017   2.06819
   A116       1.98252  -0.00020  -0.00087  -0.00030  -0.00131   1.98121
   A117       1.89782   0.00002  -0.00027  -0.00033  -0.00051   1.89731
   A118       1.90924   0.00011   0.00092   0.00029   0.00120   1.91044
   A119       1.82922   0.00014   0.00064   0.00012   0.00069   1.82991
   A120       1.94191  -0.00004   0.00009   0.00034   0.00057   1.94248
   A121       1.89978  -0.00002  -0.00056  -0.00015  -0.00072   1.89906
   A122       2.10517   0.00040  -0.00003   0.00026   0.00014   2.10531
   A123       2.03499  -0.00031   0.00039  -0.00066  -0.00022   2.03477
   A124       2.14201  -0.00008  -0.00050   0.00062   0.00015   2.14216
   A125       2.05285  -0.00078   0.00052  -0.00323  -0.00272   2.05013
   A126       2.06506  -0.00015  -0.00008  -0.00037  -0.00044   2.06463
   A127       2.16006   0.00026  -0.00099   0.00062  -0.00036   2.15970
   A128       2.04613  -0.00011   0.00093  -0.00007   0.00087   2.04701
   A129       1.92322  -0.00010   0.00064  -0.00097  -0.00033   1.92289
   A130       1.88981   0.00010  -0.00031   0.00066   0.00035   1.89016
   A131       1.91281   0.00005   0.00077   0.00068   0.00145   1.91426
   A132       1.91107  -0.00003   0.00001  -0.00024  -0.00023   1.91084
   A133       1.92320  -0.00001  -0.00037  -0.00049  -0.00085   1.92234
   A134       1.90329   0.00000  -0.00075   0.00038  -0.00037   1.90292
   A135       1.90333   0.00005   0.00035   0.00026   0.00061   1.90394
   A136       1.90523  -0.00002  -0.00021  -0.00027  -0.00048   1.90475
   A137       1.97873  -0.00002  -0.00010   0.00002  -0.00008   1.97865
   A138       1.87425  -0.00003  -0.00005  -0.00037  -0.00042   1.87383
   A139       1.89502   0.00000   0.00011   0.00022   0.00033   1.89534
   A140       1.90446   0.00002  -0.00009   0.00013   0.00004   1.90450
   A141       1.84102   0.00018  -0.00471   0.00387  -0.00086   1.84016
   A142       1.59246   0.00006   0.00144   0.00424   0.00545   1.59791
   A143       1.70790  -0.00007   0.00604   0.00077   0.00689   1.71479
   A144       1.71786   0.00004   0.01032   0.00836   0.01864   1.73649
   A145       1.67632  -0.00010  -0.00075  -0.00151  -0.00206   1.67426
   A146       1.56842  -0.00006  -0.00802  -0.00078  -0.00850   1.55992
   A147       1.38761  -0.00022  -0.00412  -0.00625  -0.01044   1.37717
   A148       1.38074   0.00030   0.00000  -0.00134  -0.00139   1.37935
   A149       1.50852   0.00029   0.00634  -0.00051   0.00599   1.51450
   A150       1.59088  -0.00027  -0.00528  -0.00334  -0.00879   1.58209
   A151       1.46096  -0.00016  -0.00177  -0.00114  -0.00277   1.45819
   A152       1.35123   0.00000  -0.00058  -0.00614  -0.00641   1.34481
   A153       3.17895  -0.00029  -0.00869   0.00361  -0.00485   3.17410
   A154       3.22863  -0.00004  -0.00882  -0.00238  -0.01129   3.21734
   A155       3.55888   0.00022   0.00561   0.01223   0.01778   3.57666
   A156       3.30036  -0.00002   0.00748   0.00501   0.01234   3.31270
   A157       3.36185  -0.00051  -0.00308  -0.00328  -0.00627   3.35558
   A158       2.97909   0.00035   0.00022   0.00249   0.00247   2.98156
   A159       3.08578  -0.00022  -0.00634  -0.00004  -0.00655   3.07923
   A160       3.29290  -0.00013  -0.00751  -0.00020  -0.00776   3.28514
    D1        3.11716   0.00001   0.00233   0.00009   0.00242   3.11958
    D2        1.01130   0.00002   0.00337   0.00047   0.00385   1.01515
    D3       -1.01354  -0.00001   0.00262   0.00034   0.00295  -1.01060
    D4        1.02656   0.00002   0.00224   0.00017   0.00241   1.02898
    D5       -1.07929   0.00003   0.00329   0.00055   0.00384  -1.07545
    D6       -3.10414   0.00000   0.00253   0.00042   0.00294  -3.10120
    D7       -1.07867   0.00000   0.00174   0.00049   0.00224  -1.07643
    D8        3.09867   0.00001   0.00278   0.00087   0.00366   3.10233
    D9        1.07382  -0.00002   0.00203   0.00074   0.00276   1.07658
   D10       -1.97511  -0.00011  -0.00934  -0.00090  -0.01024  -1.98535
   D11        1.14608  -0.00011  -0.00945  -0.00010  -0.00959   1.13649
   D12        0.14429  -0.00011  -0.01023  -0.00131  -0.01153   0.13275
   D13       -3.01771  -0.00011  -0.01034  -0.00051  -0.01088  -3.02859
   D14        2.16313  -0.00008  -0.01000  -0.00109  -0.01107   2.15206
   D15       -0.99887  -0.00008  -0.01011  -0.00029  -0.01042  -1.00929
   D16        3.12257   0.00005  -0.00030  -0.00415  -0.00451   3.11806
   D17       -0.01942   0.00003   0.00197  -0.00210  -0.00011  -0.01953
   D18       -0.00129   0.00005  -0.00021  -0.00486  -0.00509  -0.00637
   D19        3.13990   0.00003   0.00207  -0.00281  -0.00068   3.13922
   D20       -3.12652   0.00003  -0.00089   0.00455   0.00369  -3.12283
   D21        0.01439   0.00000  -0.00017   0.00174   0.00161   0.01599
   D22       -0.00055   0.00003  -0.00098   0.00516   0.00418   0.00363
   D23        3.14035   0.00000  -0.00026   0.00235   0.00210  -3.14073
   D24        0.00268  -0.00011   0.00134   0.00276   0.00413   0.00680
   D25       -3.05830  -0.00016  -0.00797   0.00002  -0.00769  -3.06599
   D26       -3.13854  -0.00009  -0.00074   0.00086   0.00006  -3.13849
   D27        0.08366  -0.00014  -0.01005  -0.00187  -0.01176   0.07190
   D28        0.00229  -0.00010   0.00190  -0.00369  -0.00178   0.00051
   D29        3.14115   0.00003   0.00225  -0.00200   0.00029   3.14144
   D30       -3.13861  -0.00007   0.00118  -0.00088   0.00031  -3.13830
   D31        0.00025   0.00006   0.00152   0.00081   0.00238   0.00263
   D32       -0.00302   0.00013  -0.00197   0.00061  -0.00139  -0.00440
   D33        3.06034   0.00020   0.00646   0.00293   0.00955   3.06988
   D34        3.14139  -0.00001  -0.00233  -0.00113  -0.00351   3.13787
   D35       -0.07845   0.00007   0.00610   0.00120   0.00742  -0.07102
   D36        1.72930  -0.00006   0.00628  -0.00307   0.00309   1.73239
   D37       -2.86751  -0.00014   0.00575  -0.00324   0.00243  -2.86508
   D38        0.12277   0.00000   0.01326  -0.00304   0.01019   0.13296
   D39       -1.35648   0.00016   0.01261  -0.00303   0.00964  -1.34684
   D40       -1.31713  -0.00013  -0.00433  -0.00613  -0.01055  -1.32768
   D41        0.36924  -0.00021  -0.00485  -0.00630  -0.01120   0.35804
   D42       -2.92366  -0.00007   0.00265  -0.00610  -0.00344  -2.92710
   D43        1.88027   0.00009   0.00201  -0.00609  -0.00399   1.87628
   D44        1.09237   0.00000   0.00029   0.00059   0.00088   1.09325
   D45       -3.07607   0.00001   0.00004   0.00134   0.00138  -3.07469
   D46       -1.02434  -0.00001  -0.00094   0.00194   0.00100  -1.02334
   D47       -1.00927  -0.00001  -0.00009   0.00029   0.00019  -1.00908
   D48        1.10548   0.00000  -0.00035   0.00104   0.00069   1.10617
   D49       -3.12598  -0.00002  -0.00133   0.00164   0.00032  -3.12566
   D50       -3.09848   0.00000   0.00006   0.00064   0.00069  -3.09779
   D51       -0.98373   0.00002  -0.00020   0.00139   0.00119  -0.98254
   D52        1.06800   0.00000  -0.00118   0.00199   0.00082   1.06881
   D53       -1.06058   0.00000  -0.00450   0.01599   0.01153  -1.04905
   D54        1.05842   0.00006  -0.00370   0.01519   0.01149   1.06992
   D55       -3.14126   0.00001  -0.00317   0.01567   0.01253  -3.12872
   D56        3.09689  -0.00006  -0.00447   0.01463   0.01018   3.10707
   D57       -1.06729   0.00000  -0.00368   0.01383   0.01015  -1.05714
   D58        1.01621  -0.00005  -0.00314   0.01431   0.01119   1.02740
   D59        1.06639   0.00001  -0.00310   0.01478   0.01168   1.07807
   D60       -3.09779   0.00007  -0.00231   0.01397   0.01165  -3.08614
   D61       -1.01428   0.00002  -0.00177   0.01446   0.01269  -1.00160
   D62       -0.97381   0.00007  -0.01130  -0.00195  -0.01324  -0.98704
   D63        2.11985   0.00031  -0.01057   0.00423  -0.00631   2.11354
   D64       -3.11231  -0.00004  -0.01150  -0.00108  -0.01257  -3.12489
   D65       -0.01866   0.00020  -0.01077   0.00510  -0.00564  -0.02430
   D66        1.11712  -0.00013  -0.01357  -0.00277  -0.01635   1.10077
   D67       -2.07241   0.00012  -0.01284   0.00341  -0.00942  -2.08183
   D68        2.98568   0.00028   0.00160   0.00382   0.00531   2.99099
   D69       -0.10478   0.00000   0.00079  -0.00274  -0.00209  -0.10687
   D70       -2.99823  -0.00028  -0.00728  -0.00070  -0.00803  -3.00626
   D71        0.09576  -0.00002  -0.00652   0.00550  -0.00107   0.09469
   D72        0.03072   0.00020   0.00411   0.00259   0.00673   0.03745
   D73       -0.07492   0.00010   0.00420  -0.00055   0.00382  -0.07109
   D74        2.22921   0.00003   0.00312  -0.00640  -0.00313   2.22608
   D75       -1.04159   0.00000   0.00057  -0.00077  -0.00021  -1.04180
   D76        1.07929  -0.00002  -0.00027  -0.00061  -0.00089   1.07840
   D77        3.10044   0.00001  -0.00034  -0.00054  -0.00087   3.09957
   D78       -3.13319   0.00000   0.00086  -0.00079   0.00006  -3.13313
   D79       -1.01231  -0.00002   0.00002  -0.00064  -0.00062  -1.01293
   D80        1.00884   0.00001  -0.00005  -0.00057  -0.00060   1.00824
   D81        1.06600   0.00001   0.00055  -0.00053   0.00002   1.06602
   D82       -3.09631  -0.00001  -0.00028  -0.00037  -0.00066  -3.09697
   D83       -1.07515   0.00002  -0.00036  -0.00030  -0.00065  -1.07580
   D84       -0.22676   0.00001   0.00721  -0.00147   0.00577  -0.22099
   D85        2.89509   0.00001   0.00348  -0.00061   0.00290   2.89799
   D86       -2.34699   0.00003   0.00805  -0.00153   0.00653  -2.34046
   D87        0.77486   0.00004   0.00432  -0.00067   0.00366   0.77853
   D88        1.91033  -0.00003   0.00794  -0.00200   0.00593   1.91626
   D89       -1.25101  -0.00003   0.00421  -0.00115   0.00306  -1.24795
   D90        3.11857   0.00002  -0.00325   0.00195  -0.00129   3.11728
   D91        0.01768  -0.00002  -0.00355   0.00002  -0.00352   0.01416
   D92       -0.00578   0.00002   0.00001   0.00119   0.00121  -0.00457
   D93       -3.10667  -0.00003  -0.00030  -0.00074  -0.00103  -3.10769
   D94       -3.11733  -0.00003   0.00272  -0.00241   0.00029  -3.11703
   D95       -0.01888   0.00006   0.00203   0.00172   0.00375  -0.01513
   D96        0.00934  -0.00003  -0.00011  -0.00177  -0.00189   0.00745
   D97        3.10779   0.00006  -0.00079   0.00235   0.00157   3.10936
   D98        0.00014   0.00001   0.00010  -0.00019  -0.00009   0.00004
   D99       -2.94137   0.00012   0.00494   0.00410   0.00905  -2.93232
   D100       3.10456   0.00004   0.00035   0.00157   0.00192   3.10648
   D101       0.16306   0.00015   0.00519   0.00586   0.01106   0.17412
   D102      -0.00970   0.00004   0.00017   0.00173   0.00192  -0.00777
   D103       3.07781   0.00011  -0.00424   0.00379  -0.00041   3.07739
   D104      -3.10811  -0.00005   0.00086  -0.00239  -0.00153  -3.10964
   D105      -0.02061   0.00002  -0.00355  -0.00033  -0.00387  -0.02447
   D106       0.00585  -0.00003  -0.00016  -0.00095  -0.00112   0.00473
   D107       2.94882  -0.00017  -0.00471  -0.00533  -0.00999   2.93882
   D108      -3.08265  -0.00010   0.00419  -0.00298   0.00120  -3.08145
   D109      -0.13969  -0.00024  -0.00036  -0.00737  -0.00767  -0.14736
   D110      -0.44133   0.00006  -0.00073   0.00173   0.00089  -0.44044
   D111      -2.06408   0.00000  -0.00142  -0.00274  -0.00412  -2.06821
   D112       1.27111  -0.00003   0.00317   0.00246   0.00564   1.27675
   D113       2.86277  -0.00029  -0.00095  -0.00075  -0.00159   2.86119
   D114       2.93575   0.00020   0.00462   0.00690   0.01143   2.94718
   D115       1.31299   0.00014   0.00394   0.00243   0.00642   1.31941
   D116      -1.63501   0.00011   0.00853   0.00762   0.01618  -1.61882
   D117      -0.04334  -0.00015   0.00441   0.00441   0.00896  -0.03438
   D118      -1.05114  -0.00003  -0.00102  -0.00199  -0.00302  -1.05416
   D119       3.10337   0.00000  -0.00163  -0.00092  -0.00255   3.10082
   D120       1.07999  -0.00001  -0.00204  -0.00115  -0.00319   1.07679
   D121       1.05656  -0.00002  -0.00071  -0.00180  -0.00252   1.05404
   D122      -1.07211   0.00002  -0.00132  -0.00074  -0.00205  -1.07416
   D123      -3.09550   0.00001  -0.00173  -0.00096  -0.00270  -3.09819
   D124      -3.13265  -0.00003  -0.00079  -0.00201  -0.00280  -3.13546
   D125       1.02186   0.00001  -0.00140  -0.00095  -0.00234   1.01952
   D126      -1.00152   0.00000  -0.00181  -0.00117  -0.00298  -1.00450
   D127       0.43393  -0.00010  -0.01959  -0.02065  -0.04025   0.39368
   D128      -2.72796   0.00001  -0.01987  -0.01464  -0.03450  -2.76246
   D129       2.56161  -0.00017  -0.01888  -0.02212  -0.04103   2.52058
   D130      -0.60028  -0.00006  -0.01916  -0.01611  -0.03528  -0.63556
   D131      -1.69186  -0.00011  -0.01874  -0.02134  -0.04009  -1.73195
   D132       1.42944   0.00001  -0.01903  -0.01533  -0.03434   1.39510
   D133       3.13018   0.00003   0.00250   0.00002   0.00256   3.13274
   D134      -0.00713   0.00007  -0.00213   0.00475   0.00261  -0.00452
   D135       0.00625  -0.00007   0.00276  -0.00523  -0.00246   0.00379
   D136      -3.13107  -0.00004  -0.00186  -0.00050  -0.00241  -3.13347
   D137      -3.13278  -0.00004  -0.00129  -0.00237  -0.00366  -3.13645
   D138       0.01745   0.00002   0.00119  -0.00076   0.00042   0.01787
   D139      -0.00666   0.00004  -0.00150   0.00220   0.00070  -0.00596
   D140      -3.13962   0.00009   0.00099   0.00381   0.00478  -3.13484
   D141      -0.00361   0.00008  -0.00307   0.00646   0.00338  -0.00023
   D142       3.04418   0.00007   0.00207   0.00316   0.00507   3.04925
   D143       3.13411   0.00005   0.00113   0.00217   0.00333   3.13744
   D144      -0.10129   0.00004   0.00626  -0.00113   0.00502  -0.09627
   D145       0.00471   0.00001  -0.00036   0.00176   0.00139   0.00611
   D146      -3.12720   0.00005   0.00219   0.00095   0.00311  -3.12409
   D147       3.13766  -0.00005  -0.00285   0.00015  -0.00270   3.13496
   D148       0.00575   0.00000  -0.00029  -0.00066  -0.00098   0.00477
   D149      -0.00071  -0.00005   0.00207  -0.00498  -0.00289  -0.00360
   D150      -3.05182  -0.00013  -0.00286  -0.00195  -0.00491  -3.05673
   D151       3.13134  -0.00010  -0.00043  -0.00417  -0.00457   3.12677
   D152       0.08023  -0.00018  -0.00536  -0.00115  -0.00659   0.07364
   D153      -1.46043  -0.00003   0.00820   0.01629   0.02458  -1.43586
   D154       0.38459   0.00015   0.00355   0.02061   0.02423   0.40882
   D155       1.74696  -0.00001  -0.00055   0.01431   0.01373   1.76069
   D156       3.10594  -0.00007  -0.00201   0.00818   0.00612   3.11206
   D157       1.57207  -0.00001   0.01417   0.01249   0.02672   1.59879
   D158      -2.86610   0.00017   0.00951   0.01680   0.02637  -2.83972
   D159      -1.50373   0.00001   0.00542   0.01050   0.01588  -1.48785
   D160      -0.14475  -0.00005   0.00395   0.00438   0.00826  -0.13648
   D161       0.04520  -0.00014  -0.00104  -0.00362  -0.00449   0.04070
   D162      -2.46587  -0.00016  -0.00036  -0.00137  -0.00161  -2.46748
   D163       1.86183   0.00005  -0.00293   0.00134  -0.00174   1.86009
   D164       0.01852  -0.00012   0.00232  -0.00249   0.00013   0.01866
   D165      -1.36900   0.00010   0.00672   0.00376   0.01063  -1.35837
   D166      -2.71656   0.00008   0.00678   0.00960   0.01617  -2.70039
   D167      -0.41988  -0.00017  -0.00414   0.00613   0.00182  -0.41806
   D168      -2.26319  -0.00034   0.00111   0.00231   0.00369  -2.25950
   D169       2.63248  -0.00011   0.00551   0.00855   0.01419   2.64667
   D170       1.28492  -0.00014   0.00557   0.01439   0.01973   1.30465
   D171       0.84890   0.00026   0.00419   0.00321   0.00739   0.85629
   D172      -2.30906   0.00012   0.00557   0.00131   0.00693  -2.30213
   D173       0.05660  -0.00023  -0.00261  -0.00444  -0.00694   0.04966
   D174      -3.11927  -0.00017  -0.00274   0.00039  -0.00220  -3.12147
   D175      -3.06950  -0.00010  -0.00392  -0.00265  -0.00651  -3.07602
   D176       0.03781  -0.00005  -0.00405   0.00218  -0.00177   0.03604
   D177      -1.15159   0.00008   0.00002   0.00265   0.00264  -1.14895
   D178       0.89123   0.00006   0.00004   0.00219   0.00220   0.89343
   D179       3.01814   0.00006  -0.00030   0.00218   0.00185   3.01998
   D180       1.97453  -0.00005   0.00133   0.00085   0.00221   1.97675
   D181      -2.26583  -0.00007   0.00135   0.00040   0.00177  -2.26406
   D182      -0.13893  -0.00007   0.00101   0.00038   0.00142  -0.13751
   D183       3.10648   0.00015   0.00262  -0.00143   0.00087   3.10735
   D184       1.39045   0.00028   0.00185  -0.00153   0.00038   1.39083
   D185      -1.61205   0.00014  -0.00454  -0.00174  -0.00629  -1.61834
   D186      -0.15833   0.00004  -0.00511  -0.00244  -0.00738  -0.16572
   D187      -1.63172  -0.00020  -0.00724  -0.01130  -0.01836  -1.65008
   D188       0.39755  -0.00013  -0.00714  -0.01155  -0.01861   0.37895
   D189       2.47023  -0.00008  -0.00744  -0.01175  -0.01908   2.45115
   D190       1.54407  -0.00026  -0.00711  -0.01611  -0.02308   1.52099
   D191      -2.70984  -0.00018  -0.00701  -0.01636  -0.02333  -2.73317
   D192      -0.63716  -0.00014  -0.00731  -0.01657  -0.02381  -0.66097
   D193       0.79913  -0.00006   0.00385   0.00061   0.00453   0.80367
   D194      -2.38947   0.00003   0.00033   0.00571   0.00610  -2.38337
   D195      -1.27002  -0.00007   0.00423   0.00110   0.00542  -1.26460
   D196       1.82456   0.00002   0.00072   0.00620   0.00698   1.83154
   D197       2.96274  -0.00010   0.00448   0.00104   0.00558   2.96832
   D198      -0.22587  -0.00001   0.00097   0.00614   0.00715  -0.21872
   D199       1.15675   0.00018  -0.00353   0.01274   0.00929   1.16604
   D200      -1.93488   0.00009   0.00018   0.00735   0.00764  -1.92723
   D201       0.00890  -0.00010   0.00364  -0.00390  -0.00024   0.00866
   D202      -2.96252  -0.00012   0.00435  -0.00524  -0.00088  -2.96339
   D203       3.10240   0.00000   0.00006   0.00131   0.00136   3.10376
   D204       0.13098  -0.00002   0.00077  -0.00003   0.00072   0.13170
   D205       2.06274  -0.00021   0.00369  -0.00550  -0.00200   2.06073
   D206      -2.63695  -0.00012   0.00492  -0.00178   0.00340  -2.63355
   D207       0.36896  -0.00011  -0.00127  -0.00535  -0.00688   0.36208
   D208      -1.24717   0.00013   0.00368  -0.00291   0.00078  -1.24638
   D209      -2.26428  -0.00006  -0.01328  -0.00496  -0.01824  -2.28252
   D210      -0.17452  -0.00009  -0.01308  -0.00542  -0.01851  -0.19303
   D211       1.89974  -0.00001  -0.01373  -0.00418  -0.01791   1.88183
   D212       1.04578  -0.00007  -0.01249  -0.00626  -0.01876   1.02702
   D213       3.13554  -0.00010  -0.01229  -0.00672  -0.01902   3.11652
   D214      -1.07338  -0.00002  -0.01294  -0.00548  -0.01842  -1.09181
         Item               Value     Threshold  Converged?
 Maximum Force            0.002542     0.000450     NO 
 RMS     Force            0.000222     0.000300     YES
 Maximum Displacement     0.126003     0.001800     NO 
 RMS     Displacement     0.021654     0.001200     NO 
 Predicted change in Energy=-1.359754D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.482476   -2.928944   -2.887642
      2          6           0       -3.722737   -1.666923   -3.377015
      3          6           0       -2.385936   -1.474776   -2.715946
      4          6           0       -1.905069   -0.502662   -1.850067
      5          7           0       -1.316065   -2.367500   -2.884981
      6          6           0       -0.252521   -1.923754   -2.134020
      7          7           0       -0.578396   -0.794989   -1.490178
      8          6           0       -5.349450   -0.452490    0.078494
      9          6           0       -5.854263    0.722452    0.943595
     10          6           0       -5.119062    2.055295    0.645946
     11          6           0       -3.629669    1.919522    0.912622
     12          8           0       -3.165818    1.558284    2.028824
     13          8           0       -2.826392    2.167014   -0.153199
     14          6           0       -2.508437   -3.222204    3.817767
     15          6           0       -1.106051   -2.877369    4.364922
     16          6           0       -0.290048   -2.026111    3.426332
     17          6           0       -0.444258   -1.675191    2.094158
     18          7           0        0.882288   -1.365672    3.835473
     19          6           0        1.387431   -0.646880    2.779373
     20          7           0        0.601467   -0.821322    1.708260
     21          6           0        4.224324   -4.621781   -0.776768
     22          6           0        4.867436   -3.333165   -1.330909
     23          6           0        3.948026   -2.144400   -1.245989
     24          6           0        2.849945   -1.867204   -0.445798
     25          7           0        4.100196   -1.003960   -2.052624
     26          6           0        3.117318   -0.098229   -1.735778
     27          7           0        2.349031   -0.597952   -0.762524
     28          1           0       -5.455800   -3.003299   -3.386730
     29          1           0       -4.654183   -2.884515   -1.806420
     30          1           0       -3.926183   -3.850257   -3.107264
     31          1           0       -4.329511   -0.777756   -3.174591
     32          1           0       -3.600046   -1.716835   -4.469326
     33          1           0       -2.419002    0.366169   -1.469693
     34          1           0       -1.328634   -3.198954   -3.461306
     35          1           0        0.698224   -2.428278   -2.084679
     36          1           0       -4.292356   -0.668163    0.279408
     37          1           0       -5.456098   -0.225617   -0.991548
     38          1           0       -5.925481   -1.363139    0.289415
     39          1           0       -6.929244    0.872164    0.773271
     40          1           0       -5.723376    0.481003    2.005953
     41          1           0       -5.271198    2.363582   -0.393579
     42          1           0       -5.517441    2.840056    1.302765
     43          1           0       -3.089968   -2.312810    3.626307
     44          1           0       -3.056581   -3.832919    4.543774
     45          1           0       -2.442171   -3.793182    2.882942
     46          1           0       -1.217881   -2.347191    5.322601
     47          1           0       -0.564061   -3.809333    4.587280
     48          1           0       -1.232879   -1.944227    1.411720
     49          1           0        1.270711   -1.386970    4.769951
     50          1           0        2.247363    0.003874    2.808093
     51          1           0        3.955234   -4.508910    0.280573
     52          1           0        3.318285   -4.886202   -1.335395
     53          1           0        4.926691   -5.459403   -0.851160
     54          1           0        5.162340   -3.494519   -2.378214
     55          1           0        5.794756   -3.125128   -0.776415
     56          1           0        2.395796   -2.472454    0.319879
     57          1           0        4.812047   -0.876250   -2.760900
     58          1           0        2.970744    0.862707   -2.199204
     59          8           0       -0.636599    1.474253    0.656443
     60          1           0       -0.955146    1.272815    1.564161
     61          1           0       -1.768638    1.902567    0.111708
     62          6           0        3.550459    2.627760    1.137235
     63          8           0        2.898052    1.683958    1.660235
     64          7           0        2.930446    3.669336    0.485860
     65          6           0        1.476101    3.796247    0.401180
     66          6           0        0.883399    3.201708   -0.883331
     67          8           0        1.248989    2.050482   -1.295962
     68          7           0       -0.068476    3.932758   -1.505117
     69          1           0        1.024647    3.215562    1.213747
     70          1           0        1.193743    4.849175    0.519894
     71          1           0        3.503686    4.392347    0.068481
     72          1           0       -0.330658    4.825283   -1.099921
     73          6           0       -0.894385    3.426332   -2.616352
     74          1           0       -0.893779    4.143180   -3.444699
     75          1           0       -0.470405    2.478989   -2.954405
     76          1           0       -1.918730    3.254779   -2.266474
     77          6           0        5.068102    2.691408    1.208840
     78          1           0        5.372210    2.831444    2.252828
     79          1           0        5.483618    1.735796    0.872872
     80          1           0        5.497780    3.500335    0.608412
     81         29           0        0.693904    0.285373   -0.047556
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979181      0.0710377      0.0650772
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5170.7448983268 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34026 LenP2D=  123612.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999967    0.007943    0.000215    0.001905 Ang=   0.94 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47926962     A.U. after   19 cycles
            NFock= 19  Conv=0.22D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34026 LenP2D=  123612.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000041802   -0.000065600    0.000085687
      3        6           0.000194347   -0.000281582    0.000336038
      4        6          -0.000180070    0.000353267   -0.000195826
      5        7          -0.000141810    0.000209018   -0.000155974
      6        6           0.000167511    0.000069445   -0.000124777
      7        7          -0.001114846   -0.000460145    0.000840819
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000058982    0.000050385   -0.000176781
     10        6           0.000123994    0.000196719    0.000157006
     11        6           0.000191787   -0.000338720   -0.000180902
     12        8          -0.000473803   -0.000067209    0.000292951
     13        8           0.000473159    0.000272466   -0.000096691
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000050866   -0.000004073   -0.000000278
     16        6           0.000183597   -0.000126253   -0.000361922
     17        6          -0.000312324    0.000042779    0.000168892
     18        7          -0.000130009   -0.000056114    0.000277331
     19        6          -0.000353105   -0.000249759   -0.000572421
     20        7           0.000865978    0.000157226    0.000218662
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000042911    0.000010646   -0.000108992
     23        6           0.000352983   -0.000232847    0.000184007
     24        6          -0.000011029   -0.000232482    0.000151602
     25        7          -0.000147597    0.000092994   -0.000207592
     26        6           0.000286505   -0.000428000   -0.000062810
     27        7          -0.000466836    0.000818469    0.000251171
     28        1          -0.000009150   -0.000002102    0.000006771
     29        1          -0.000002595   -0.000013910   -0.000047197
     30        1           0.000000091    0.000020469    0.000016855
     31        1          -0.000025003    0.000005833   -0.000040207
     32        1          -0.000031407   -0.000002343   -0.000006282
     33        1           0.000122318    0.000158315   -0.000128726
     34        1          -0.000010666    0.000026534   -0.000012039
     35        1          -0.000002728   -0.000011073   -0.000008585
     36        1          -0.000046767   -0.000017086   -0.000013191
     37        1          -0.000024431   -0.000005589   -0.000008198
     38        1           0.000009952    0.000013650    0.000026350
     39        1           0.000026459    0.000000832    0.000015829
     40        1           0.000030953    0.000023228    0.000044236
     41        1          -0.000013990   -0.000024222   -0.000001789
     42        1           0.000013741   -0.000105715    0.000040290
     43        1           0.000022216    0.000020021   -0.000011290
     44        1           0.000013733    0.000002807    0.000011176
     45        1           0.000019189    0.000017356   -0.000007338
     46        1          -0.000004251    0.000017924    0.000022886
     47        1           0.000013896   -0.000013731    0.000022655
     48        1           0.000048323    0.000036018    0.000028507
     49        1           0.000064772    0.000027040    0.000028476
     50        1           0.000209602    0.000178570    0.000112934
     51        1           0.000025339   -0.000012562    0.000000795
     52        1           0.000053810   -0.000038543    0.000015623
     53        1          -0.000017711    0.000010751    0.000014914
     54        1          -0.000029146    0.000071017    0.000045052
     55        1          -0.000000356    0.000000307    0.000095768
     56        1           0.000064583    0.000006671   -0.000190970
     57        1          -0.000012879    0.000013328    0.000006242
     58        1           0.000013706    0.000049516    0.000020363
     59        8          -0.002376842   -0.000763162    0.000531421
     60        1           0.001074898    0.000528690    0.000116920
     61        1           0.000660071   -0.000037002   -0.000560508
     62        6           0.000021905   -0.000149867    0.000190397
     63        8           0.000255799   -0.000194420   -0.000718955
     64        7          -0.000124454   -0.000120568   -0.000320116
     65        6           0.000121169   -0.000180068    0.000021149
     66        6          -0.000529284   -0.000040864   -0.000589670
     67        8           0.000694076   -0.000081616    0.000807459
     68        7           0.000181250    0.000226266    0.000048208
     69        1           0.000020914    0.000027648   -0.000010758
     70        1           0.000006782    0.000027443    0.000011399
     71        1           0.000022879    0.000043551    0.000203716
     72        1          -0.000047290   -0.000017566   -0.000008201
     73        6          -0.000075928    0.000043037    0.000035026
     74        1           0.000003307   -0.000019087   -0.000063054
     75        1           0.000047386   -0.000077993    0.000077935
     76        1           0.000026374   -0.000080208   -0.000033996
     77        6          -0.000025544   -0.000011347    0.000035221
     78        1          -0.000012681    0.000013488    0.000019380
     79        1           0.000021640    0.000015666   -0.000017078
     80        1          -0.000005697   -0.000009794   -0.000008002
     81       29           0.000268858    0.000588030   -0.000653929
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002376842 RMS     0.000284170

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001251524 RMS     0.000142687
 Search for a local minimum.
 Step number  17 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17
 DE= -1.82D-04 DEPred=-1.36D-04 R= 1.34D+00
 TightC=F SS=  1.41D+00  RLast= 2.04D-01 DXNew= 3.0321D+00 6.1320D-01
 Trust test= 1.34D+00 RLast= 2.04D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00181   0.00229   0.00230   0.00231   0.00231
     Eigenvalues ---    0.00303   0.00321   0.00416   0.00498   0.00527
     Eigenvalues ---    0.00537   0.00626   0.00710   0.00733   0.00764
     Eigenvalues ---    0.00885   0.01168   0.01256   0.01267   0.01327
     Eigenvalues ---    0.01368   0.01370   0.01386   0.01477   0.01523
     Eigenvalues ---    0.01582   0.01677   0.01743   0.01799   0.01823
     Eigenvalues ---    0.01828   0.01928   0.01941   0.01986   0.02077
     Eigenvalues ---    0.02117   0.02172   0.02208   0.02215   0.02277
     Eigenvalues ---    0.02293   0.02355   0.02466   0.02632   0.02779
     Eigenvalues ---    0.02824   0.03149   0.03355   0.03522   0.03641
     Eigenvalues ---    0.03730   0.04014   0.04075   0.04329   0.04677
     Eigenvalues ---    0.04816   0.05009   0.05216   0.05355   0.05370
     Eigenvalues ---    0.05375   0.05396   0.05400   0.05414   0.05485
     Eigenvalues ---    0.05508   0.05516   0.05524   0.05538   0.05656
     Eigenvalues ---    0.05932   0.06594   0.06880   0.07012   0.07378
     Eigenvalues ---    0.07420   0.07476   0.07620   0.07759   0.08312
     Eigenvalues ---    0.08485   0.09015   0.09079   0.09180   0.09381
     Eigenvalues ---    0.09489   0.09543   0.09765   0.10086   0.10441
     Eigenvalues ---    0.11008   0.11857   0.12297   0.12570   0.12868
     Eigenvalues ---    0.12950   0.12986   0.13084   0.13929   0.14227
     Eigenvalues ---    0.15778   0.15868   0.15928   0.15972   0.15984
     Eigenvalues ---    0.15987   0.15994   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16006   0.16009
     Eigenvalues ---    0.16022   0.16029   0.16046   0.16095   0.16279
     Eigenvalues ---    0.16547   0.17658   0.18620   0.20161   0.21261
     Eigenvalues ---    0.21376   0.21728   0.21939   0.22195   0.22427
     Eigenvalues ---    0.22538   0.22770   0.22908   0.23153   0.23458
     Eigenvalues ---    0.23528   0.24325   0.24587   0.24733   0.24786
     Eigenvalues ---    0.24998   0.25248   0.25388   0.25648   0.27295
     Eigenvalues ---    0.27695   0.28079   0.28109   0.28138   0.28205
     Eigenvalues ---    0.29445   0.30549   0.31437   0.31513   0.31682
     Eigenvalues ---    0.33297   0.33594   0.33627   0.33640   0.33690
     Eigenvalues ---    0.33702   0.33752   0.33761   0.33771   0.33806
     Eigenvalues ---    0.33859   0.33973   0.33980   0.34025   0.34043
     Eigenvalues ---    0.34054   0.34061   0.34077   0.34094   0.34103
     Eigenvalues ---    0.34122   0.34164   0.34172   0.34174   0.34213
     Eigenvalues ---    0.34231   0.34238   0.34261   0.34283   0.34303
     Eigenvalues ---    0.34607   0.35096   0.35179   0.35965   0.36304
     Eigenvalues ---    0.36308   0.36330   0.36357   0.36367   0.39178
     Eigenvalues ---    0.39434   0.39764   0.42403   0.42568   0.42696
     Eigenvalues ---    0.45129   0.45163   0.45262   0.45493   0.45595
     Eigenvalues ---    0.45606   0.45699   0.45802   0.48736   0.48835
     Eigenvalues ---    0.48989   0.49244   0.49352   0.54836   0.55003
     Eigenvalues ---    0.55169   0.55581   0.55837   0.71635   0.71982
     Eigenvalues ---    0.748201000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-2.92170775D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.46394   -0.27168   -0.10550   -0.29797    0.21122
 Iteration  1 RMS(Cart)=  0.02821633 RMS(Int)=  0.00014305
 Iteration  2 RMS(Cart)=  0.00031514 RMS(Int)=  0.00003102
 New curvilinear step failed, DQL= 1.02D-06 SP=-8.81D-03.
 ITry= 1 IFail=1 DXMaxC= 1.61D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02654431 RMS(Int)=  0.00012956
 Iteration  2 RMS(Cart)=  0.00028235 RMS(Int)=  0.00002975
 New curvilinear step failed, DQL= 9.85D-07 SP=-8.29D-03.
 ITry= 2 IFail=1 DXMaxC= 1.52D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02489252 RMS(Int)=  0.00011706
 Iteration  2 RMS(Cart)=  0.00025151 RMS(Int)=  0.00002856
 New curvilinear step failed, DQL= 9.42D-07 SP=-6.83D-03.
 ITry= 3 IFail=1 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02326543 RMS(Int)=  0.00010556
 Iteration  2 RMS(Cart)=  0.00022296 RMS(Int)=  0.00002745
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00002745
 ITry= 4 IFail=0 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 1.80D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442  -0.00004  -0.00002   0.00000   0.00000  -7.69442
    Y1        4.79977  -0.00003  -0.00003   0.00000   0.00000   4.79977
    Z1        6.72645  -0.00006   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00006  -0.00002   0.00000   0.00000  -9.88385
    Y8        1.69844  -0.00006   0.00002   0.00000   0.00000   1.69844
    Z8        0.27733  -0.00001   0.00003   0.00000   0.00000   0.27733
   X14       -4.28473   0.00005   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00010   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746  -0.00006  -0.00003   0.00000   0.00000  -5.63746
   X21        8.85533   0.00008   0.00003   0.00000   0.00000   8.85533
   Y21        7.56519  -0.00009   0.00001   0.00000   0.00000   7.56519
   Z21        2.81231   0.00006   0.00001   0.00000   0.00000   2.81231
    R1        2.93327   0.00002  -0.00033   0.00014  -0.00025   2.93302
    R2        2.07179   0.00001  -0.00001   0.00001   0.00004   2.07183
    R3        2.07052   0.00004   0.00008   0.00007   0.00011   2.07064
    R4        2.07570   0.00002   0.00012   0.00000   0.00009   2.07579
    R5        2.84149   0.00003  -0.00007   0.00005  -0.00006   2.84144
    R6        2.06989   0.00003  -0.00015  -0.00001  -0.00016   2.06973
    R7        2.07929  -0.00001  -0.00005  -0.00003  -0.00007   2.07922
    R8        2.62256   0.00011  -0.00055   0.00031  -0.00035   2.62221
    R9        2.65246  -0.00004  -0.00003   0.00000  -0.00003   2.65243
   R10        2.65575  -0.00012  -0.00022  -0.00005  -0.00028   2.65547
   R11        2.03852  -0.00011  -0.00012  -0.00026  -0.00030   2.03822
   R12        2.59930   0.00003   0.00004  -0.00017  -0.00008   2.59922
   R13        1.91192   0.00001  -0.00003   0.00004   0.00000   1.91191
   R14        2.53169   0.00002   0.00006   0.00013   0.00014   2.53184
   R15        2.03608  -0.00001  -0.00002   0.00002   0.00000   2.03608
   R16        4.16901   0.00099  -0.00696   0.00146  -0.00597   4.16305
   R17        2.91761  -0.00001  -0.00022   0.00021  -0.00005   2.91756
   R18        2.07382  -0.00005  -0.00005  -0.00017  -0.00018   2.07365
   R19        2.07684   0.00000  -0.00008  -0.00009  -0.00014   2.07670
   R20        2.07490   0.00001  -0.00005   0.00000  -0.00005   2.07485
   R21        2.93096   0.00016   0.00083   0.00068   0.00133   2.93228
   R22        2.07613  -0.00002   0.00005  -0.00012  -0.00003   2.07610
   R23        2.07357  -0.00003   0.00012  -0.00004   0.00009   2.07365
   R24        2.87079   0.00000  -0.00100  -0.00047  -0.00132   2.86947
   R25        2.06905   0.00001  -0.00016  -0.00004  -0.00018   2.06887
   R26        2.07523   0.00002  -0.00026  -0.00001  -0.00027   2.07496
   R27        2.38402  -0.00026  -0.00093  -0.00129  -0.00185   2.38217
   R28        2.56508  -0.00022   0.00169   0.00120   0.00250   2.56758
   R29        4.30280   0.00034   0.02814   0.02774   0.04758   4.35038
   R30        2.12033  -0.00053  -0.02052  -0.00769  -0.02591   2.09442
   R31        2.91837   0.00001   0.00005   0.00035   0.00030   2.91867
   R32        2.07167  -0.00003   0.00003  -0.00005  -0.00001   2.07166
   R33        2.07054  -0.00001   0.00002   0.00000   0.00002   2.07056
   R34        2.07380   0.00000  -0.00001  -0.00002  -0.00004   2.07377
   R35        2.84807  -0.00007  -0.00020  -0.00004  -0.00021   2.84786
   R36        2.07934  -0.00003   0.00002  -0.00008  -0.00004   2.07930
   R37        2.08021   0.00000  -0.00002  -0.00002  -0.00004   2.08017
   R38        2.61958   0.00004  -0.00024   0.00001  -0.00021   2.61937
   R39        2.65770  -0.00012   0.00011  -0.00017  -0.00002   2.65768
   R40        2.65340   0.00006  -0.00027   0.00023  -0.00009   2.65331
   R41        2.03532  -0.00001  -0.00001   0.00002   0.00000   2.03532
   R42        2.59600  -0.00013   0.00043  -0.00019   0.00029   2.59629
   R43        1.91281   0.00000  -0.00003   0.00000  -0.00003   1.91277
   R44        2.53213   0.00017   0.00001   0.00025   0.00019   2.53232
   R45        2.03862   0.00002   0.00005   0.00017   0.00017   2.03879
   R46        3.92600  -0.00004   0.00452   0.00178   0.00577   3.93177
   R47        2.91606   0.00006  -0.00020   0.00013  -0.00010   2.91596
   R48        2.07278  -0.00001  -0.00005  -0.00002  -0.00007   2.07271
   R49        2.07258  -0.00004   0.00007  -0.00009  -0.00003   2.07256
   R50        2.07049   0.00000  -0.00005  -0.00002  -0.00002   2.07047
   R51        2.84445   0.00003  -0.00020  -0.00014  -0.00030   2.84415
   R52        2.07857   0.00003  -0.00001   0.00014   0.00009   2.07866
   R53        2.07927  -0.00006   0.00017  -0.00019   0.00004   2.07931
   R54        2.62047   0.00012  -0.00039  -0.00016  -0.00050   2.61997
   R55        2.65533  -0.00013   0.00043   0.00011   0.00051   2.65584
   R56        2.64712  -0.00015  -0.00037  -0.00027  -0.00056   2.64656
   R57        2.03428   0.00008  -0.00003   0.00023   0.00013   2.03441
   R58        2.59574  -0.00002  -0.00030  -0.00017  -0.00042   2.59531
   R59        1.91292  -0.00001   0.00003  -0.00003   0.00001   1.91293
   R60        2.52631   0.00030   0.00055   0.00035   0.00079   2.52710
   R61        2.03499  -0.00005   0.00033  -0.00010   0.00026   2.03524
   R62        3.79402   0.00011  -0.00334  -0.00091  -0.00399   3.79003
   R63        1.85732  -0.00016  -0.00056  -0.00056  -0.00093   1.85639
   R64        2.50822  -0.00125   0.01492   0.01379   0.02457   2.53279
   R65        3.62477   0.00034   0.00108   0.00011   0.00114   3.62591
   R66        2.38280   0.00018  -0.00009  -0.00021  -0.00019   2.38261
   R67        2.60041  -0.00003   0.00096   0.00023   0.00117   2.60157
   R68        2.87364  -0.00003  -0.00010   0.00005  -0.00006   2.87358
   R69        5.89487   0.00071   0.06270   0.06065   0.10514   6.00002
   R70        2.76339  -0.00014   0.00021  -0.00055  -0.00019   2.76321
   R71        1.91372   0.00002   0.00001   0.00002   0.00003   1.91374
   R72        2.89982   0.00004  -0.00015   0.00045   0.00020   2.90002
   R73        2.07119   0.00002  -0.00017  -0.00005  -0.00021   2.07098
   R74        2.07222  -0.00003   0.00019  -0.00004   0.00016   2.07238
   R75        2.41208   0.00053  -0.00058   0.00036  -0.00033   2.41175
   R76        2.55436  -0.00012   0.00064  -0.00022   0.00048   2.55484
   R77        4.21805   0.00037   0.00745   0.00215   0.00890   4.22695
   R78        1.91742   0.00003  -0.00006   0.00002  -0.00005   1.91737
   R79        2.78594  -0.00001  -0.00040  -0.00007  -0.00045   2.78549
   R80        2.07012  -0.00002  -0.00010   0.00002  -0.00008   2.07003
   R81        2.06275   0.00000   0.00005   0.00005   0.00009   2.06284
   R82        2.07106  -0.00004   0.00014  -0.00002   0.00012   2.07119
   R83        2.07182  -0.00002  -0.00001  -0.00008  -0.00006   2.07175
   R84        2.06899   0.00001   0.00003   0.00007   0.00008   2.06907
   R85        2.06966   0.00000  -0.00002   0.00002  -0.00001   2.06965
    A1        1.92426   0.00000   0.00042  -0.00002   0.00039   1.92465
    A2        1.93355  -0.00004   0.00009  -0.00018  -0.00003   1.93352
    A3        1.95092   0.00002   0.00041   0.00003   0.00044   1.95136
    A4        1.88898   0.00001  -0.00032   0.00013  -0.00025   1.88873
    A5        1.87729  -0.00001  -0.00047  -0.00001  -0.00048   1.87681
    A6        1.88671   0.00001  -0.00017   0.00005  -0.00011   1.88660
    A7        1.98278  -0.00003  -0.00106  -0.00020  -0.00124   1.98154
    A8        1.90774   0.00002  -0.00021  -0.00012  -0.00028   1.90746
    A9        1.90782  -0.00003   0.00084   0.00009   0.00092   1.90874
   A10        1.88337   0.00000  -0.00011  -0.00027  -0.00029   1.88308
   A11        1.92102   0.00004   0.00044   0.00049   0.00079   1.92182
   A12        1.85673   0.00000   0.00016   0.00001   0.00016   1.85689
   A13        2.30752   0.00005  -0.00048  -0.00003  -0.00051   2.30700
   A14        2.14531  -0.00004   0.00054  -0.00030   0.00033   2.14563
   A15        1.83024   0.00000  -0.00009   0.00026   0.00009   1.83033
   A16        1.91895   0.00000   0.00026  -0.00032   0.00003   1.91898
   A17        2.23838   0.00015  -0.00010   0.00038   0.00017   2.23855
   A18        2.12584  -0.00014  -0.00017  -0.00004  -0.00019   2.12565
   A19        1.89486  -0.00002   0.00007  -0.00014  -0.00003   1.89483
   A20        2.19175   0.00001   0.00007   0.00016   0.00018   2.19193
   A21        2.19657   0.00001  -0.00014  -0.00001  -0.00015   2.19642
   A22        1.92422   0.00000  -0.00019   0.00008  -0.00015   1.92407
   A23        2.16063   0.00001   0.00012   0.00008   0.00018   2.16080
   A24        2.19834  -0.00001   0.00008  -0.00016  -0.00003   2.19831
   A25        1.85648   0.00002  -0.00006   0.00016   0.00008   1.85655
   A26        2.22687   0.00042  -0.00240   0.00029  -0.00217   2.22469
   A27        2.19762  -0.00045   0.00255  -0.00061   0.00217   2.19979
   A28        1.94113  -0.00003   0.00043  -0.00019   0.00031   1.94144
   A29        1.93556  -0.00003   0.00016  -0.00015   0.00005   1.93560
   A30        1.93049   0.00005  -0.00090   0.00029  -0.00070   1.92979
   A31        1.88841   0.00003   0.00018   0.00018   0.00031   1.88871
   A32        1.88303   0.00000   0.00008  -0.00004   0.00005   1.88308
   A33        1.88319  -0.00001   0.00006  -0.00008   0.00000   1.88318
   A34        1.97300   0.00013   0.00145   0.00016   0.00158   1.97459
   A35        1.91427  -0.00007   0.00017  -0.00052  -0.00020   1.91407
   A36        1.91350  -0.00004  -0.00031   0.00017  -0.00020   1.91330
   A37        1.89331  -0.00004  -0.00066  -0.00049  -0.00101   1.89230
   A38        1.89479  -0.00002  -0.00057   0.00059  -0.00016   1.89463
   A39        1.87213   0.00003  -0.00017   0.00009  -0.00010   1.87203
   A40        1.93290   0.00021  -0.00056  -0.00039  -0.00083   1.93207
   A41        1.93724   0.00001  -0.00007   0.00045   0.00023   1.93748
   A42        1.90430  -0.00006  -0.00151   0.00017  -0.00139   1.90292
   A43        1.90504  -0.00003   0.00062   0.00059   0.00104   1.90608
   A44        1.89076  -0.00012   0.00028  -0.00047  -0.00006   1.89070
   A45        1.89256  -0.00001   0.00129  -0.00037   0.00103   1.89359
   A46        2.14287  -0.00007   0.00135   0.00064   0.00184   2.14471
   A47        2.01093   0.00013  -0.00071  -0.00112  -0.00147   2.00945
   A48        2.12863  -0.00007  -0.00068   0.00027  -0.00056   2.12807
   A49        1.78474  -0.00013  -0.00196  -0.00090  -0.00263   1.78211
   A50        1.90660   0.00003   0.00271   0.00285   0.00464   1.91124
   A51        1.93730  -0.00001  -0.00035   0.00001  -0.00034   1.93695
   A52        1.92196   0.00000  -0.00004   0.00014   0.00004   1.92200
   A53        1.94244  -0.00002  -0.00007  -0.00010  -0.00014   1.94231
   A54        1.88884   0.00001   0.00015  -0.00002   0.00013   1.88897
   A55        1.89111   0.00002   0.00033   0.00009   0.00040   1.89151
   A56        1.88036   0.00000   0.00000  -0.00012  -0.00008   1.88028
   A57        1.97919  -0.00015  -0.00073  -0.00040  -0.00099   1.97820
   A58        1.90039   0.00003  -0.00001   0.00016   0.00009   1.90048
   A59        1.90671   0.00006   0.00003   0.00007   0.00008   1.90679
   A60        1.90170   0.00006   0.00008   0.00033   0.00030   1.90201
   A61        1.91496   0.00002   0.00068  -0.00022   0.00052   1.91548
   A62        1.85684  -0.00001  -0.00001   0.00009   0.00005   1.85690
   A63        2.32024  -0.00028  -0.00082  -0.00093  -0.00143   2.31882
   A64        2.13576   0.00022   0.00076   0.00098   0.00142   2.13718
   A65        1.82702   0.00006   0.00003  -0.00004   0.00001   1.82702
   A66        1.91263  -0.00010   0.00017  -0.00021   0.00002   1.91265
   A67        2.24867   0.00006  -0.00042   0.00019  -0.00029   2.24838
   A68        2.12125   0.00004   0.00030   0.00000   0.00030   2.12156
   A69        1.90559   0.00009  -0.00015   0.00041   0.00014   1.90573
   A70        2.18777  -0.00002   0.00003   0.00009   0.00009   2.18786
   A71        2.18908  -0.00007   0.00018  -0.00052  -0.00019   2.18890
   A72        1.90787  -0.00007  -0.00010  -0.00042  -0.00038   1.90749
   A73        2.19972   0.00003  -0.00016   0.00035   0.00008   2.19980
   A74        2.17412   0.00005   0.00022   0.00029   0.00042   2.17454
   A75        1.87164   0.00003   0.00006   0.00023   0.00020   1.87183
   A76        2.20105  -0.00034  -0.00054  -0.00192  -0.00188   2.19917
   A77        2.18969   0.00029  -0.00095   0.00046  -0.00070   2.18899
   A78        1.94172  -0.00001  -0.00023   0.00009  -0.00017   1.94155
   A79        1.94197  -0.00007   0.00026  -0.00052  -0.00008   1.94189
   A80        1.92502   0.00003  -0.00018   0.00023  -0.00004   1.92498
   A81        1.88928   0.00005   0.00021   0.00033   0.00047   1.88975
   A82        1.87694   0.00000   0.00003   0.00012   0.00009   1.87703
   A83        1.88670   0.00000  -0.00009  -0.00024  -0.00026   1.88644
   A84        1.96566  -0.00009  -0.00109  -0.00082  -0.00169   1.96397
   A85        1.90833  -0.00002   0.00001  -0.00006  -0.00004   1.90829
   A86        1.90515   0.00002   0.00034   0.00008   0.00042   1.90558
   A87        1.91064   0.00005   0.00034   0.00032   0.00057   1.91121
   A88        1.91456   0.00006   0.00032   0.00045   0.00063   1.91519
   A89        1.85627  -0.00002   0.00015   0.00009   0.00022   1.85648
   A90        2.31056  -0.00022  -0.00132  -0.00123  -0.00219   2.30837
   A91        2.14415   0.00027   0.00128   0.00128   0.00218   2.14632
   A92        1.82841  -0.00005   0.00008  -0.00007   0.00004   1.82845
   A93        1.91115   0.00010   0.00032  -0.00027   0.00014   1.91128
   A94        2.25508  -0.00004  -0.00013   0.00007  -0.00008   2.25500
   A95        2.11695  -0.00005  -0.00020   0.00020  -0.00006   2.11689
   A96        1.90208   0.00008  -0.00034   0.00047  -0.00001   1.90207
   A97        2.18979  -0.00005  -0.00002  -0.00010  -0.00009   2.18969
   A98        2.19124  -0.00004   0.00034  -0.00037   0.00009   2.19132
   A99        1.90993  -0.00004   0.00029  -0.00078  -0.00026   1.90967
   A100       2.19755   0.00000   0.00052   0.00034   0.00075   2.19831
   A101       2.17564   0.00004  -0.00083   0.00042  -0.00054   2.17510
   A102       1.87318  -0.00009  -0.00035   0.00064   0.00009   1.87328
   A103       2.23056   0.00033   0.00275   0.00003   0.00276   2.23332
   A104       2.17555  -0.00024  -0.00221   0.00007  -0.00216   2.17339
   A105       1.74035   0.00041   0.00289   0.00312   0.00514   1.74549
   A106       2.02277  -0.00051  -0.00659  -0.00667  -0.01131   2.01146
   A107       2.26657   0.00009   0.00142   0.00379   0.00403   2.27060
   A108       2.06854  -0.00062  -0.00879  -0.00707  -0.01371   2.05484
   A109       2.12912  -0.00004   0.00028   0.00008   0.00038   2.12950
   A110       2.12725   0.00003   0.00029   0.00007   0.00032   2.12756
   A111       2.02671   0.00001  -0.00057  -0.00015  -0.00069   2.02602
   A112       2.06474  -0.00009  -0.01209  -0.01058  -0.01940   2.04534
   A113       2.14267  -0.00010   0.00004   0.00019   0.00016   2.14283
   A114       2.07196   0.00005  -0.00006   0.00003  -0.00003   2.07193
   A115       2.06819   0.00005   0.00008  -0.00007   0.00004   2.06823
   A116       1.98121  -0.00011  -0.00052  -0.00074  -0.00112   1.98009
   A117       1.89731  -0.00002  -0.00011  -0.00064  -0.00057   1.89674
   A118       1.91044   0.00007   0.00079   0.00017   0.00097   1.91141
   A119       1.82991   0.00011  -0.00005   0.00199   0.00139   1.83130
   A120       1.94248  -0.00004   0.00037  -0.00054  -0.00001   1.94247
   A121       1.89906   0.00000  -0.00056  -0.00018  -0.00069   1.89837
   A122       2.10531   0.00029   0.00013   0.00079   0.00062   2.10593
   A123       2.03477  -0.00026  -0.00018  -0.00026  -0.00032   2.03445
   A124       2.14216  -0.00002   0.00020  -0.00059  -0.00018   2.14198
   A125       2.05013  -0.00056  -0.00243  -0.00305  -0.00456   2.04558
   A126       2.06463  -0.00015  -0.00039  -0.00025  -0.00057   2.06406
   A127       2.15970   0.00034   0.00008   0.00054   0.00046   2.16016
   A128       2.04701  -0.00018   0.00044  -0.00019   0.00031   2.04731
   A129       1.92289  -0.00011   0.00001  -0.00074  -0.00051   1.92239
   A130       1.89016   0.00008   0.00027   0.00024   0.00044   1.89060
   A131       1.91426  -0.00005   0.00061   0.00063   0.00106   1.91532
   A132       1.91084  -0.00002  -0.00023  -0.00007  -0.00028   1.91056
   A133       1.92234   0.00002  -0.00042  -0.00054  -0.00080   1.92154
   A134       1.90292   0.00008  -0.00023   0.00050   0.00012   1.90304
   A135       1.90394  -0.00002   0.00042  -0.00032   0.00020   1.90413
   A136       1.90475   0.00003  -0.00031   0.00028  -0.00012   1.90463
   A137       1.97865  -0.00001  -0.00011   0.00010  -0.00004   1.97861
   A138       1.87383  -0.00002  -0.00025  -0.00022  -0.00041   1.87342
   A139       1.89534   0.00001   0.00023   0.00002   0.00025   1.89559
   A140       1.90450   0.00000   0.00001   0.00012   0.00010   1.90459
   A141       1.84016   0.00019   0.00120   0.00221   0.00278   1.84294
   A142       1.59791   0.00013   0.00332   0.00217   0.00480   1.60271
   A143       1.71479  -0.00033   0.00272   0.00120   0.00351   1.71830
   A144       1.73649  -0.00008   0.00973   0.00618   0.01407   1.75056
   A145       1.67426  -0.00008  -0.00121  -0.00230  -0.00285   1.67140
   A146       1.55992   0.00018  -0.00517   0.00025  -0.00511   1.55481
   A147       1.37717  -0.00014  -0.00621  -0.00472  -0.00952   1.36765
   A148       1.37935   0.00024  -0.00087   0.00072  -0.00034   1.37901
   A149       1.51450  -0.00011   0.00340  -0.00057   0.00290   1.51741
   A150       1.58209  -0.00006  -0.00408  -0.00376  -0.00676   1.57534
   A151       1.45819   0.00005  -0.00094  -0.00018  -0.00109   1.45711
   A152       1.34481  -0.00003  -0.00418  -0.00419  -0.00719   1.33762
   A153       3.17410  -0.00029  -0.00352  -0.00729  -0.00863   3.16548
   A154       3.21734   0.00005  -0.00502  -0.00251  -0.00674   3.21059
   A155       3.57666   0.00011   0.01092   0.00839   0.01684   3.59350
   A156       3.31270  -0.00020   0.00604   0.00338   0.00831   3.32101
   A157       3.35558  -0.00031  -0.00547   0.00065  -0.00500   3.35058
   A158       2.98156   0.00038   0.00171   0.00243   0.00341   2.98497
   A159       3.07923   0.00012  -0.00382   0.00175  -0.00263   3.07660
   A160       3.28514   0.00010  -0.00490  -0.00071  -0.00538   3.27976
    D1        3.11958  -0.00001   0.00246  -0.00296   0.00038   3.11996
    D2        1.01515   0.00000   0.00346  -0.00239   0.00178   1.01693
    D3       -1.01060   0.00000   0.00292  -0.00239   0.00123  -1.00936
    D4        1.02898   0.00000   0.00253  -0.00300   0.00046   1.02944
    D5       -1.07545   0.00001   0.00353  -0.00243   0.00186  -1.07359
    D6       -3.10120   0.00001   0.00299  -0.00242   0.00131  -3.09988
    D7       -1.07643  -0.00001   0.00242  -0.00295   0.00033  -1.07610
    D8        3.10233   0.00000   0.00342  -0.00239   0.00173   3.10406
    D9        1.07658   0.00000   0.00288  -0.00238   0.00118   1.07776
   D10       -1.98535   0.00001  -0.00310   0.00327  -0.00081  -1.98616
   D11        1.13649  -0.00009  -0.00534  -0.00247  -0.00707   1.12942
   D12        0.13275   0.00001  -0.00413   0.00280  -0.00217   0.13058
   D13       -3.02859  -0.00009  -0.00638  -0.00294  -0.00843  -3.03702
   D14        2.15206   0.00003  -0.00377   0.00292  -0.00172   2.15033
   D15       -1.00929  -0.00007  -0.00602  -0.00282  -0.00798  -1.01727
   D16        3.11806   0.00014  -0.00151   0.00260   0.00031   3.11838
   D17       -0.01953   0.00002  -0.00143  -0.00146  -0.00246  -0.02198
   D18       -0.00637   0.00023   0.00044   0.00759   0.00574  -0.00063
   D19        3.13922   0.00011   0.00052   0.00353   0.00297  -3.14099
   D20       -3.12283  -0.00008   0.00226  -0.00378  -0.00038  -3.12321
   D21        0.01599  -0.00001   0.00142   0.00098   0.00210   0.01809
   D22        0.00363  -0.00016   0.00053  -0.00818  -0.00519  -0.00156
   D23       -3.14073  -0.00008  -0.00031  -0.00342  -0.00271   3.13974
   D24        0.00680  -0.00021  -0.00126  -0.00419  -0.00418   0.00262
   D25       -3.06599  -0.00014  -0.00424  -0.00162  -0.00543  -3.07142
   D26       -3.13849  -0.00010  -0.00134  -0.00043  -0.00162  -3.14011
   D27        0.07190  -0.00003  -0.00433   0.00214  -0.00287   0.06903
   D28        0.00051   0.00003  -0.00136   0.00597   0.00281   0.00332
   D29        3.14144   0.00008   0.00033   0.00362   0.00285  -3.13890
   D30       -3.13830  -0.00005  -0.00052   0.00120   0.00032  -3.13798
   D31        0.00263   0.00001   0.00118  -0.00115   0.00036   0.00299
   D32       -0.00440   0.00011   0.00159  -0.00115   0.00079  -0.00361
   D33        3.06988   0.00008   0.00438  -0.00362   0.00179   3.07168
   D34        3.13787   0.00005  -0.00015   0.00127   0.00075   3.13863
   D35       -0.07102   0.00003   0.00264  -0.00120   0.00175  -0.06927
   D36        1.73239   0.00000  -0.00046  -0.01193  -0.00880   1.72359
   D37       -2.86508  -0.00004  -0.00073  -0.01358  -0.01024  -2.87532
   D38        0.13296  -0.00013   0.00417  -0.01287  -0.00486   0.12810
   D39       -1.34684  -0.00012   0.00337  -0.01368  -0.00617  -1.35301
   D40       -1.32768   0.00005  -0.00391  -0.00893  -0.01015  -1.33783
   D41        0.35804   0.00002  -0.00418  -0.01057  -0.01159   0.34644
   D42       -2.92710  -0.00008   0.00072  -0.00986  -0.00621  -2.93332
   D43        1.87628  -0.00007  -0.00009  -0.01067  -0.00752   1.86876
   D44        1.09325   0.00001   0.00169  -0.00028   0.00149   1.09473
   D45       -3.07469   0.00000   0.00194  -0.00118   0.00112  -3.07357
   D46       -1.02334  -0.00003   0.00165  -0.00127   0.00076  -1.02258
   D47       -1.00908   0.00002   0.00107  -0.00028   0.00086  -1.00822
   D48        1.10617   0.00000   0.00132  -0.00117   0.00049   1.10666
   D49       -3.12566  -0.00002   0.00103  -0.00127   0.00013  -3.12553
   D50       -3.09779   0.00002   0.00147  -0.00027   0.00129  -3.09650
   D51       -0.98254   0.00001   0.00173  -0.00116   0.00092  -0.98161
   D52        1.06881  -0.00002   0.00144  -0.00126   0.00057   1.06938
   D53       -1.04905  -0.00010   0.00585  -0.01099  -0.00184  -1.05090
   D54        1.06992   0.00000   0.00621  -0.01021  -0.00093   1.06899
   D55       -3.12872  -0.00004   0.00680  -0.01028  -0.00040  -3.12912
   D56        3.10707  -0.00007   0.00515  -0.01009  -0.00191   3.10516
   D57       -1.05714   0.00004   0.00551  -0.00930  -0.00100  -1.05815
   D58        1.02740  -0.00001   0.00610  -0.00937  -0.00047   1.02693
   D59        1.07807  -0.00008   0.00601  -0.01025  -0.00116   1.07692
   D60       -3.08614   0.00003   0.00637  -0.00946  -0.00025  -3.08639
   D61       -1.00160  -0.00002   0.00696  -0.00953   0.00028  -1.00131
   D62       -0.98704   0.00016  -0.00294   0.00604   0.00128  -0.98576
   D63        2.11354   0.00010  -0.00403   0.00028  -0.00384   2.10970
   D64       -3.12489   0.00003  -0.00290   0.00534   0.00083  -3.12406
   D65       -0.02430  -0.00002  -0.00399  -0.00043  -0.00429  -0.02859
   D66        1.10077   0.00014  -0.00495   0.00572  -0.00095   1.09982
   D67       -2.08183   0.00008  -0.00604  -0.00004  -0.00607  -2.08790
   D68        2.99099  -0.00003   0.00036  -0.00709  -0.00468   2.98631
   D69       -0.10687   0.00002   0.00152  -0.00091   0.00080  -0.10608
   D70       -3.00626  -0.00005  -0.00324   0.00249  -0.00150  -3.00776
   D71        0.09469  -0.00011  -0.00427  -0.00322  -0.00651   0.08818
   D72        0.03745   0.00010   0.00430   0.00220   0.00579   0.04324
   D73       -0.07109   0.00009   0.00521   0.00107   0.00605  -0.06505
   D74        2.22608  -0.00007   0.00141  -0.00351  -0.00102   2.22506
   D75       -1.04180  -0.00001   0.00026  -0.00065  -0.00020  -1.04199
   D76        1.07840  -0.00001  -0.00013  -0.00037  -0.00040   1.07800
   D77        3.09957   0.00002  -0.00014  -0.00014  -0.00024   3.09933
   D78       -3.13313  -0.00002   0.00033  -0.00072  -0.00017  -3.13330
   D79       -1.01293  -0.00002  -0.00007  -0.00044  -0.00037  -1.01330
   D80        1.00824   0.00001  -0.00007  -0.00021  -0.00022   1.00802
   D81        1.06602  -0.00001   0.00040  -0.00059  -0.00001   1.06601
   D82       -3.09697   0.00000   0.00000  -0.00032  -0.00022  -3.09718
   D83       -1.07580   0.00003   0.00000  -0.00009  -0.00006  -1.07586
   D84       -0.22099  -0.00002   0.00121  -0.00044   0.00089  -0.22010
   D85        2.89799   0.00001   0.00005   0.00087   0.00065   2.89864
   D86       -2.34046  -0.00001   0.00165  -0.00062   0.00122  -2.33924
   D87        0.77853   0.00003   0.00050   0.00070   0.00098   0.77950
   D88        1.91626  -0.00004   0.00124  -0.00079   0.00069   1.91695
   D89       -1.24795   0.00000   0.00009   0.00052   0.00045  -1.24750
   D90        3.11728  -0.00002  -0.00036  -0.00054  -0.00075   3.11653
   D91        0.01416   0.00000  -0.00178   0.00005  -0.00174   0.01242
   D92       -0.00457  -0.00005   0.00064  -0.00170  -0.00056  -0.00513
   D93       -3.10769  -0.00003  -0.00078  -0.00111  -0.00155  -3.10924
   D94       -3.11703   0.00004   0.00065   0.00189   0.00199  -3.11504
   D95       -0.01513   0.00005   0.00206   0.00150   0.00312  -0.01201
   D96        0.00745   0.00006  -0.00023   0.00287   0.00178   0.00923
   D97        3.10936   0.00007   0.00118   0.00248   0.00291   3.11227
   D98        0.00004   0.00002  -0.00082  -0.00008  -0.00088  -0.00083
   D99       -2.93232   0.00008   0.00644   0.00593   0.01062  -2.92170
   D100       3.10648   0.00001   0.00045  -0.00062   0.00001   3.10649
   D101       0.17412   0.00007   0.00771   0.00539   0.01150   0.18562
   D102      -0.00777  -0.00005  -0.00027  -0.00306  -0.00242  -0.01019
   D103       3.07739   0.00007  -0.00075   0.00105  -0.00002   3.07737
   D104      -3.10964  -0.00006  -0.00168  -0.00268  -0.00356  -3.11320
   D105      -0.02447   0.00006  -0.00216   0.00142  -0.00116  -0.02564
   D106       0.00473   0.00002   0.00066   0.00192   0.00200   0.00673
   D107       2.93882  -0.00014  -0.00651  -0.00440  -0.00959   2.92924
   D108      -3.08145  -0.00010   0.00115  -0.00212  -0.00033  -3.08179
   D109      -0.14736  -0.00026  -0.00602  -0.00843  -0.01192  -0.15928
   D110      -0.44044   0.00012   0.00426  -0.00495   0.00079  -0.43965
   D111      -2.06821  -0.00002   0.00099  -0.00683  -0.00374  -2.07195
   D112       1.27675  -0.00016   0.00568  -0.00356   0.00309   1.27984
   D113       2.86119  -0.00026   0.00255  -0.00738  -0.00262   2.85857
   D114       2.94718   0.00025   0.01270   0.00222   0.01424   2.96142
   D115       1.31941   0.00011   0.00942   0.00033   0.00971   1.32912
   D116      -1.61882  -0.00004   0.01411   0.00360   0.01654  -1.60228
   D117      -0.03438  -0.00013   0.01099  -0.00022   0.01083  -0.02355
   D118      -1.05416  -0.00001  -0.00241  -0.00005  -0.00248  -1.05664
   D119       3.10082   0.00000  -0.00212   0.00014  -0.00204   3.09878
   D120       1.07679   0.00001  -0.00250   0.00003  -0.00251   1.07428
   D121       1.05404  -0.00001  -0.00212   0.00008  -0.00206   1.05199
   D122      -1.07416   0.00001  -0.00183   0.00027  -0.00161  -1.07578
   D123      -3.09819   0.00002  -0.00221   0.00015  -0.00209  -3.10028
   D124      -3.13546  -0.00003  -0.00218  -0.00041  -0.00246  -3.13791
   D125       1.01952  -0.00001  -0.00189  -0.00022  -0.00202   1.01751
   D126      -1.00450   0.00000  -0.00227  -0.00033  -0.00249  -1.00699
   D127       0.39368  -0.00004  -0.02162  -0.01461  -0.03183   0.36186
   D128      -2.76246  -0.00002  -0.01702  -0.01629  -0.02839  -2.79085
   D129       2.52058  -0.00009  -0.02210  -0.01502  -0.03261   2.48797
   D130      -0.63556  -0.00007  -0.01750  -0.01670  -0.02918  -0.66474
   D131      -1.73195  -0.00005  -0.02154  -0.01447  -0.03167  -1.76362
   D132       1.39510  -0.00003  -0.01694  -0.01615  -0.02824   1.36686
   D133       3.13274   0.00009   0.00105   0.00493   0.00451   3.13726
   D134      -0.00452   0.00009   0.00123   0.00418   0.00416  -0.00036
   D135       0.00379   0.00007  -0.00296   0.00638   0.00152   0.00531
   D136      -3.13347   0.00007  -0.00278   0.00563   0.00116  -3.13231
   D137      -3.13645  -0.00002  -0.00134  -0.00085  -0.00196  -3.13841
   D138       0.01787  -0.00002   0.00044  -0.00149  -0.00061   0.01726
   D139      -0.00596  -0.00001   0.00215  -0.00214   0.00064  -0.00532
   D140      -3.13484  -0.00001   0.00394  -0.00279   0.00199  -3.13284
   D141      -0.00023  -0.00011   0.00273  -0.00843  -0.00318  -0.00341
   D142       3.04925  -0.00003   0.00509   0.00031   0.00529   3.05454
   D143       3.13744  -0.00011   0.00257  -0.00775  -0.00286   3.13458
   D144      -0.09627  -0.00003   0.00492   0.00099   0.00561  -0.09066
   D145       0.00611  -0.00006  -0.00053  -0.00307  -0.00268   0.00343
   D146      -3.12409   0.00001   0.00128  -0.00074   0.00078  -3.12331
   D147       3.13496  -0.00006  -0.00233  -0.00242  -0.00403   3.13093
   D148       0.00477   0.00000  -0.00051  -0.00010  -0.00058   0.00419
   D149      -0.00360   0.00010  -0.00132   0.00696   0.00355  -0.00005
   D150      -3.05673  -0.00001  -0.00389  -0.00143  -0.00487  -3.06160
   D151       3.12677   0.00004  -0.00310   0.00467   0.00017   3.12693
   D152       0.07364  -0.00007  -0.00567  -0.00372  -0.00826   0.06538
   D153      -1.43586  -0.00015   0.01646  -0.00270   0.01459  -1.42127
   D154       0.40882   0.00005   0.01798  -0.00036   0.01776   0.42658
   D155       1.76069  -0.00005   0.01172  -0.00460   0.00854   1.76923
   D156       3.11206  -0.00006   0.00685  -0.00877   0.00068   3.11274
   D157       1.59879  -0.00006   0.01934   0.00747   0.02458   1.62336
   D158      -2.83972   0.00014   0.02086   0.00981   0.02775  -2.81197
   D159      -1.48785   0.00005   0.01460   0.00557   0.01853  -1.46931
   D160      -0.13648   0.00004   0.00973   0.00140   0.01067  -0.12581
   D161       0.04070  -0.00004  -0.00435   0.00118  -0.00346   0.03724
   D162      -2.46748  -0.00012  -0.00319  -0.00133  -0.00400  -2.47148
   D163       1.86009   0.00006  -0.00167   0.00051  -0.00133   1.85876
   D164       0.01866  -0.00015  -0.00220  -0.00179  -0.00347   0.01519
   D165      -1.35837  -0.00001   0.00406   0.00287   0.00601  -1.35236
   D166      -2.70039   0.00001   0.00781   0.00665   0.01249  -2.68790
   D167      -0.41806  -0.00006   0.00098  -0.00039   0.00072  -0.41735
   D168      -2.25950  -0.00027   0.00045  -0.00269  -0.00142  -2.26092
   D169       2.64667  -0.00013   0.00671   0.00197   0.00805   2.65472
   D170       1.30465  -0.00010   0.01045   0.00574   0.01453   1.31918
   D171       0.85629   0.00011   0.00354   0.00096   0.00410   0.86040
   D172      -2.30213   0.00006   0.00376   0.00154   0.00472  -2.29740
   D173       0.04966  -0.00010  -0.00360  -0.00384  -0.00637   0.04329
   D174      -3.12147  -0.00002   0.00003   0.00191   0.00130  -3.12017
   D175      -3.07602  -0.00005  -0.00381  -0.00439  -0.00697  -3.08298
   D176       0.03604   0.00003  -0.00019   0.00136   0.00071   0.03675
   D177      -1.14895   0.00003   0.00119   0.00038   0.00146  -1.14749
   D178       0.89343   0.00001   0.00095   0.00009   0.00101   0.89444
   D179       3.01998   0.00004   0.00066   0.00051   0.00102   3.02101
   D180       1.97675  -0.00002   0.00141   0.00092   0.00205   1.97880
   D181      -2.26406  -0.00004   0.00117   0.00064   0.00161  -2.26245
   D182      -0.13751  -0.00001   0.00088   0.00106   0.00162  -0.13589
   D183       3.10735  -0.00007   0.00130  -0.00086   0.00068   3.10803
   D184       1.39083   0.00003   0.00100   0.00064   0.00144   1.39227
   D185      -1.61834   0.00013  -0.00328   0.00007  -0.00328  -1.62162
   D186      -0.16572   0.00019  -0.00350   0.00060  -0.00305  -0.16877
   D187      -1.65008  -0.00009  -0.01026  -0.00895  -0.01654  -1.66662
   D188       0.37895  -0.00002  -0.01069  -0.00733  -0.01584   0.36310
   D189       2.45115   0.00000  -0.01097  -0.00782  -0.01645   2.43469
   D190       1.52099  -0.00016  -0.01388  -0.01468  -0.02419   1.49680
   D191      -2.73317  -0.00010  -0.01431  -0.01306  -0.02350  -2.75667
   D192      -0.66097  -0.00008  -0.01459  -0.01356  -0.02411  -0.68508
   D193       0.80367  -0.00009   0.00102   0.00373   0.00357   0.80723
   D194      -2.38337   0.00004   0.00501   0.00231   0.00658  -2.37679
   D195      -1.26460  -0.00008   0.00146   0.00364   0.00397  -1.26063
   D196       1.83154   0.00006   0.00545   0.00221   0.00699   1.83853
   D197       2.96832  -0.00012   0.00196   0.00298   0.00399   2.97231
   D198      -0.21872   0.00002   0.00595   0.00155   0.00701  -0.21171
   D199       1.16604   0.00014   0.00759   0.00606   0.01179   1.17783
   D200      -1.92723   0.00000   0.00335   0.00757   0.00859  -1.91864
   D201       0.00866  -0.00014  -0.00213  -0.00076  -0.00267   0.00600
   D202      -2.96339  -0.00018  -0.00309  -0.00144  -0.00410  -2.96749
   D203       3.10376   0.00000   0.00196  -0.00218   0.00044   3.10420
   D204       0.13170  -0.00004   0.00100  -0.00286  -0.00100   0.13071
   D205       2.06073  -0.00023  -0.00242  -0.00414  -0.00532   2.05541
   D206      -2.63355  -0.00011   0.00092  -0.00235  -0.00066  -2.63421
   D207       0.36208   0.00009  -0.00412  -0.00476  -0.00744   0.35465
   D208      -1.24638   0.00016  -0.00063  -0.00143  -0.00158  -1.24797
   D209      -2.28252  -0.00003  -0.00839  -0.00433  -0.01143  -2.29395
   D210      -0.19303  -0.00006  -0.00850  -0.00471  -0.01180  -0.20483
   D211       1.88183   0.00006  -0.00827  -0.00359  -0.01079   1.87104
   D212       1.02702  -0.00006  -0.00927  -0.00500  -0.01277   1.01426
   D213       3.11652  -0.00009  -0.00938  -0.00538  -0.01314   3.10337
   D214      -1.09181   0.00002  -0.00915  -0.00426  -0.01213  -1.10394
         Item               Value     Threshold  Converged?
 Maximum Force            0.001250     0.000450     NO 
 RMS     Force            0.000144     0.000300     YES
 Maximum Displacement     0.132744     0.001800     NO 
 RMS     Displacement     0.023251     0.001200     NO 
 Predicted change in Energy=-8.350512D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.502488   -2.975104   -2.829388
      2          6           0       -3.747725   -1.717444   -3.336924
      3          6           0       -2.405801   -1.519958   -2.687985
      4          6           0       -1.918380   -0.539759   -1.835283
      5          7           0       -1.339874   -2.418570   -2.850493
      6          6           0       -0.269848   -1.966571   -2.113881
      7          7           0       -0.589164   -0.828726   -1.482704
      8          6           0       -5.355873   -0.428700    0.080937
      9          6           0       -5.855141    0.762539    0.926705
     10          6           0       -5.112712    2.088017    0.610998
     11          6           0       -3.625733    1.948787    0.885279
     12          8           0       -3.166186    1.601465    2.006562
     13          8           0       -2.818245    2.171788   -0.184445
     14          6           0       -2.521193   -3.124426    3.878631
     15          6           0       -1.120940   -2.767556    4.423972
     16          6           0       -0.298036   -1.946511    3.464898
     17          6           0       -0.446642   -1.635239    2.122390
     18          7           0        0.874485   -1.276957    3.858346
     19          6           0        1.384108   -0.589286    2.783640
     20          7           0        0.602125   -0.795236    1.715087
     21          6           0        4.200162   -4.654580   -0.690905
     22          6           0        4.848364   -3.385908   -1.283643
     23          6           0        3.939121   -2.188443   -1.216081
     24          6           0        2.833667   -1.900278   -0.430510
     25          7           0        4.107771   -1.053198   -2.027226
     26          6           0        3.127469   -0.139599   -1.726362
     27          7           0        2.343030   -0.630892   -0.761159
     28          1           0       -5.479878   -3.055216   -3.319603
     29          1           0       -4.665504   -2.920367   -1.747232
     30          1           0       -3.947687   -3.898423   -3.044549
     31          1           0       -4.352839   -0.826837   -3.136331
     32          1           0       -3.634506   -1.776224   -4.429778
     33          1           0       -2.428379    0.333908   -1.461195
     34          1           0       -1.358155   -3.257791   -3.415287
     35          1           0        0.680564   -2.471776   -2.065136
     36          1           0       -4.300891   -0.648555    0.287817
     37          1           0       -5.458678   -0.217693   -0.992646
     38          1           0       -5.938826   -1.331827    0.304666
     39          1           0       -6.928863    0.915900    0.751856
     40          1           0       -5.727931    0.536481    1.992936
     41          1           0       -5.260454    2.381527   -0.433324
     42          1           0       -5.509813    2.883130    1.255794
     43          1           0       -3.098673   -2.219221    3.657417
     44          1           0       -3.075429   -3.712242    4.618794
     45          1           0       -2.450892   -3.722706    2.961362
     46          1           0       -1.236814   -2.209059    5.364904
     47          1           0       -0.582990   -3.694035    4.676862
     48          1           0       -1.232993   -1.923892    1.445368
     49          1           0        1.260901   -1.273143    4.793873
     50          1           0        2.245317    0.060436    2.796296
     51          1           0        3.946877   -4.514251    0.367016
     52          1           0        3.284178   -4.922748   -1.231199
     53          1           0        4.893088   -5.500842   -0.755206
     54          1           0        5.129088   -3.575295   -2.330197
     55          1           0        5.784034   -3.172745   -0.745318
     56          1           0        2.367495   -2.498252    0.333753
     57          1           0        4.827697   -0.934470   -2.728879
     58          1           0        2.991278    0.819705   -2.196604
     59          8           0       -0.627452    1.481104    0.624540
     60          1           0       -0.934257    1.287946    1.537554
     61          1           0       -1.773597    1.912702    0.080055
     62          6           0        3.582604    2.641624    1.097147
     63          8           0        2.937008    1.712550    1.653654
     64          7           0        2.954474    3.666192    0.425583
     65          6           0        1.499301    3.787651    0.349256
     66          6           0        0.901955    3.180962   -0.927528
     67          8           0        1.266365    2.026577   -1.331746
     68          7           0       -0.050620    3.907654   -1.553890
     69          1           0        1.055620    3.212121    1.169587
     70          1           0        1.213139    4.840332    0.461648
     71          1           0        3.522689    4.376693   -0.019278
     72          1           0       -0.311266    4.803495   -1.155135
     73          6           0       -0.877522    3.393973   -2.660733
     74          1           0       -0.886600    4.110776   -3.489011
     75          1           0       -0.447388    2.450181   -3.001094
     76          1           0       -1.899213    3.214249   -2.307015
     77          6           0        5.101044    2.706595    1.146573
     78          1           0        5.419452    2.872750    2.182399
     79          1           0        5.511895    1.742478    0.829563
     80          1           0        5.522501    3.499764    0.519877
     81         29           0        0.691745    0.272364   -0.068480
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0978989      0.0708705      0.0649203
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5167.0753591099 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34007 LenP2D=  123532.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999955    0.009153   -0.000466    0.002329 Ang=   1.08 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47935174     A.U. after   15 cycles
            NFock= 15  Conv=0.70D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34007 LenP2D=  123532.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000089185    0.000020605   -0.000030941
      3        6          -0.000085363    0.000268821   -0.000044830
      4        6           0.000017896   -0.000099225    0.000063759
      5        7           0.000042932   -0.000172741    0.000087178
      6        6           0.000190762    0.000126058   -0.000196623
      7        7          -0.001067906   -0.000363200    0.000605469
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000113960   -0.000128934   -0.000209270
     10        6          -0.000066485    0.000484379    0.000075433
     11        6           0.000513937    0.000191371    0.000210573
     12        8          -0.000443300   -0.000230577    0.000073957
     13        8          -0.002043660   -0.000547242    0.000197056
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000052933    0.000026219   -0.000018215
     16        6           0.000276477   -0.000012211   -0.000286259
     17        6          -0.000277063    0.000107379    0.000210844
     18        7          -0.000244846   -0.000169122    0.000204593
     19        6          -0.000162720    0.000181763   -0.000401194
     20        7           0.000740004   -0.000212913    0.000282912
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000029355   -0.000052083   -0.000076063
     23        6           0.000345961   -0.000254214    0.000235081
     24        6          -0.000361112   -0.000094688    0.000166207
     25        7           0.000096410    0.000279217   -0.000240343
     26        6          -0.000191897   -0.000088854    0.000200718
     27        7           0.000076346   -0.000079136    0.000229869
     28        1          -0.000006128   -0.000023564    0.000003485
     29        1           0.000031774   -0.000028605   -0.000025043
     30        1           0.000007981   -0.000014880    0.000007598
     31        1          -0.000030512   -0.000048132    0.000008909
     32        1           0.000007737    0.000048691   -0.000011431
     33        1           0.000158058   -0.000016146   -0.000036407
     34        1           0.000000321   -0.000028727    0.000040570
     35        1           0.000009530   -0.000033153   -0.000002494
     36        1          -0.000006330   -0.000013140   -0.000027903
     37        1          -0.000027377   -0.000010041   -0.000001087
     38        1           0.000033083    0.000023018    0.000038781
     39        1           0.000018072    0.000021195    0.000013501
     40        1           0.000026638   -0.000020148    0.000063233
     41        1          -0.000008023   -0.000055481   -0.000007624
     42        1          -0.000041223   -0.000216685    0.000057407
     43        1           0.000011948    0.000024750    0.000004863
     44        1           0.000011161   -0.000007259    0.000008189
     45        1           0.000013346    0.000009311    0.000010974
     46        1          -0.000007770    0.000012456    0.000026757
     47        1           0.000023753   -0.000014559    0.000027110
     48        1           0.000036369   -0.000043828    0.000023587
     49        1           0.000024236   -0.000038585   -0.000023533
     50        1           0.000206905    0.000154496    0.000051001
     51        1           0.000005846   -0.000005177   -0.000007108
     52        1           0.000043805   -0.000041463    0.000013631
     53        1          -0.000022249    0.000002615    0.000012762
     54        1          -0.000017341    0.000049301    0.000046742
     55        1          -0.000021207    0.000012240    0.000084283
     56        1           0.000076839   -0.000017088   -0.000175995
     57        1           0.000025898   -0.000020267   -0.000052008
     58        1           0.000082882    0.000115741   -0.000021303
     59        8          -0.001257836   -0.000281086    0.000594726
     60        1           0.000733597    0.000349414    0.000043129
     61        1           0.002300061    0.000427023   -0.000704326
     62        6          -0.000172635   -0.000346562    0.000305243
     63        8           0.000303304   -0.000271752   -0.000541930
     64        7          -0.000034361    0.000237205   -0.000334340
     65        6           0.000166158   -0.000162195    0.000018108
     66        6          -0.000794594   -0.000417234   -0.000576885
     67        8           0.000773188    0.000402270    0.000845028
     68        7           0.000380657    0.000257171   -0.000112306
     69        1           0.000036492   -0.000067464   -0.000015773
     70        1           0.000018653    0.000004098    0.000053693
     71        1           0.000038690    0.000036984    0.000126962
     72        1          -0.000101703   -0.000012761   -0.000010488
     73        6          -0.000118817    0.000103802    0.000150003
     74        1           0.000020691   -0.000038751   -0.000046166
     75        1           0.000046584   -0.000062495    0.000031161
     76        1           0.000054616   -0.000118840   -0.000082248
     77        6           0.000000447    0.000038930   -0.000010010
     78        1          -0.000016686   -0.000000948    0.000002832
     79        1           0.000012047    0.000003858   -0.000016280
     80        1          -0.000003959   -0.000010493   -0.000018216
     81       29          -0.000154306    0.000794189   -0.001229902
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002300061 RMS     0.000316230

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001818925 RMS     0.000149559
 Search for a local minimum.
 Step number  18 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18
 DE= -8.21D-05 DEPred=-8.35D-05 R= 9.83D-01
 TightC=F SS=  1.41D+00  RLast= 1.79D-01 DXNew= 3.0321D+00 5.3615D-01
 Trust test= 9.83D-01 RLast= 1.79D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00205   0.00228   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00266   0.00324   0.00417   0.00499   0.00527
     Eigenvalues ---    0.00532   0.00617   0.00713   0.00736   0.00766
     Eigenvalues ---    0.00885   0.01089   0.01242   0.01269   0.01337
     Eigenvalues ---    0.01365   0.01376   0.01392   0.01473   0.01532
     Eigenvalues ---    0.01581   0.01675   0.01752   0.01796   0.01825
     Eigenvalues ---    0.01833   0.01912   0.01936   0.01984   0.02086
     Eigenvalues ---    0.02116   0.02194   0.02205   0.02258   0.02279
     Eigenvalues ---    0.02293   0.02348   0.02567   0.02631   0.02816
     Eigenvalues ---    0.02884   0.03131   0.03345   0.03529   0.03659
     Eigenvalues ---    0.03757   0.04023   0.04078   0.04326   0.04687
     Eigenvalues ---    0.04735   0.04992   0.05216   0.05357   0.05368
     Eigenvalues ---    0.05376   0.05398   0.05401   0.05412   0.05488
     Eigenvalues ---    0.05508   0.05514   0.05515   0.05538   0.05602
     Eigenvalues ---    0.05962   0.06570   0.06879   0.07034   0.07380
     Eigenvalues ---    0.07454   0.07477   0.07613   0.07756   0.08301
     Eigenvalues ---    0.08337   0.08952   0.08994   0.09106   0.09357
     Eigenvalues ---    0.09480   0.09535   0.09756   0.10077   0.10425
     Eigenvalues ---    0.11006   0.11835   0.12273   0.12543   0.12838
     Eigenvalues ---    0.12864   0.12948   0.13037   0.13924   0.14087
     Eigenvalues ---    0.15732   0.15869   0.15926   0.15975   0.15984
     Eigenvalues ---    0.15988   0.15996   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16002   0.16002   0.16006   0.16008
     Eigenvalues ---    0.16020   0.16027   0.16043   0.16074   0.16263
     Eigenvalues ---    0.16488   0.18083   0.18766   0.20709   0.21255
     Eigenvalues ---    0.21356   0.21674   0.21969   0.22174   0.22374
     Eigenvalues ---    0.22740   0.22761   0.22915   0.23159   0.23452
     Eigenvalues ---    0.23564   0.24310   0.24680   0.24765   0.24885
     Eigenvalues ---    0.25080   0.25314   0.25417   0.25920   0.27310
     Eigenvalues ---    0.27697   0.28088   0.28109   0.28152   0.28210
     Eigenvalues ---    0.29520   0.30553   0.31431   0.31511   0.31699
     Eigenvalues ---    0.33578   0.33595   0.33631   0.33643   0.33691
     Eigenvalues ---    0.33739   0.33753   0.33761   0.33791   0.33829
     Eigenvalues ---    0.33861   0.33974   0.33980   0.34027   0.34043
     Eigenvalues ---    0.34056   0.34073   0.34077   0.34094   0.34103
     Eigenvalues ---    0.34122   0.34164   0.34173   0.34176   0.34220
     Eigenvalues ---    0.34230   0.34257   0.34262   0.34283   0.34590
     Eigenvalues ---    0.34716   0.35129   0.35333   0.35958   0.36307
     Eigenvalues ---    0.36317   0.36332   0.36367   0.36390   0.39290
     Eigenvalues ---    0.39533   0.39815   0.42399   0.42581   0.42703
     Eigenvalues ---    0.45136   0.45164   0.45264   0.45493   0.45595
     Eigenvalues ---    0.45606   0.45699   0.45825   0.48736   0.48880
     Eigenvalues ---    0.49001   0.49243   0.49671   0.54836   0.55004
     Eigenvalues ---    0.55238   0.55551   0.55982   0.71749   0.72222
     Eigenvalues ---    0.748291000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-2.35468889D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.14619    0.02436   -0.37788   -0.20039    0.40772
 Iteration  1 RMS(Cart)=  0.01007356 RMS(Int)=  0.00006008
 Iteration  2 RMS(Cart)=  0.00005203 RMS(Int)=  0.00005420
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00005420
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00014   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977  -0.00015   0.00001   0.00000   0.00000   4.79977
    Z1        6.72645  -0.00009   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00000   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00003  -0.00001   0.00000   0.00000   1.69844
    Z8        0.27733  -0.00002   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473   0.00004   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00006   0.00001   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00004   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533  -0.00002   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519  -0.00011   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231   0.00004   0.00000   0.00000   0.00000   2.81231
    R1        2.93302   0.00011  -0.00006   0.00033   0.00028   2.93330
    R2        2.07183   0.00001   0.00005  -0.00006  -0.00003   2.07180
    R3        2.07064   0.00001   0.00004   0.00004   0.00009   2.07072
    R4        2.07579   0.00000   0.00011  -0.00003   0.00010   2.07589
    R5        2.84144   0.00006   0.00011   0.00009   0.00021   2.84165
    R6        2.06973   0.00005   0.00002  -0.00002   0.00000   2.06973
    R7        2.07922  -0.00002  -0.00004   0.00000  -0.00005   2.07917
    R8        2.62221   0.00022   0.00004   0.00037   0.00040   2.62260
    R9        2.65243  -0.00001   0.00000  -0.00011  -0.00009   2.65234
   R10        2.65547  -0.00010  -0.00038   0.00017  -0.00022   2.65525
   R11        2.03822  -0.00006  -0.00009  -0.00008  -0.00017   2.03806
   R12        2.59922   0.00001   0.00027  -0.00016   0.00012   2.59934
   R13        1.91191   0.00001  -0.00002   0.00002  -0.00001   1.91191
   R14        2.53184  -0.00003   0.00003   0.00001   0.00005   2.53189
   R15        2.03608   0.00000   0.00001  -0.00002  -0.00001   2.03607
   R16        4.16305   0.00075   0.01599  -0.00156   0.01444   4.17748
   R17        2.91756   0.00001  -0.00009   0.00015   0.00011   2.91767
   R18        2.07365   0.00000  -0.00010   0.00000  -0.00013   2.07352
   R19        2.07670   0.00001   0.00001  -0.00004  -0.00003   2.07667
   R20        2.07485   0.00001   0.00002  -0.00002   0.00000   2.07485
   R21        2.93228  -0.00012  -0.00015  -0.00010  -0.00026   2.93202
   R22        2.07610  -0.00002   0.00005  -0.00007  -0.00001   2.07608
   R23        2.07365  -0.00006  -0.00007  -0.00009  -0.00016   2.07350
   R24        2.86947   0.00018  -0.00006   0.00040   0.00032   2.86979
   R25        2.06887   0.00002   0.00004   0.00002   0.00006   2.06893
   R26        2.07496   0.00009   0.00011   0.00010   0.00021   2.07518
   R27        2.38217  -0.00011   0.00112  -0.00071   0.00045   2.38262
   R28        2.56758  -0.00036  -0.00153   0.00037  -0.00111   2.56647
   R29        4.35038   0.00044  -0.01377   0.02083   0.00701   4.35740
   R30        2.09442   0.00182   0.01364  -0.00169   0.01194   2.10636
   R31        2.91867  -0.00001   0.00006   0.00004   0.00013   2.91881
   R32        2.07166  -0.00003  -0.00006   0.00000  -0.00008   2.07158
   R33        2.07056  -0.00001   0.00001  -0.00003  -0.00005   2.07051
   R34        2.07377   0.00002  -0.00003   0.00004   0.00004   2.07380
   R35        2.84786   0.00000  -0.00009   0.00005  -0.00001   2.84785
   R36        2.07930  -0.00003  -0.00004  -0.00005  -0.00009   2.07921
   R37        2.08017   0.00000  -0.00002   0.00001  -0.00001   2.08016
   R38        2.61937   0.00015   0.00009   0.00012   0.00023   2.61960
   R39        2.65768  -0.00016  -0.00025  -0.00013  -0.00038   2.65730
   R40        2.65331   0.00013   0.00005   0.00035   0.00043   2.65374
   R41        2.03532  -0.00002  -0.00003  -0.00002  -0.00005   2.03527
   R42        2.59629  -0.00018   0.00002  -0.00031  -0.00030   2.59599
   R43        1.91277   0.00002   0.00001   0.00003   0.00003   1.91281
   R44        2.53232   0.00021   0.00004   0.00028   0.00033   2.53264
   R45        2.03879   0.00004  -0.00016   0.00021   0.00005   2.03884
   R46        3.93177  -0.00010   0.00097   0.00038   0.00137   3.93315
   R47        2.91596   0.00005   0.00022   0.00004   0.00023   2.91619
   R48        2.07271   0.00000  -0.00005   0.00003  -0.00001   2.07270
   R49        2.07256  -0.00003  -0.00006  -0.00002  -0.00007   2.07249
   R50        2.07047  -0.00001   0.00002  -0.00005  -0.00005   2.07043
   R51        2.84415   0.00005  -0.00006  -0.00009  -0.00014   2.84401
   R52        2.07866   0.00003  -0.00003   0.00012   0.00009   2.07874
   R53        2.07931  -0.00007  -0.00006  -0.00012  -0.00018   2.07912
   R54        2.61997   0.00027   0.00000   0.00018   0.00022   2.62019
   R55        2.65584  -0.00028  -0.00015  -0.00023  -0.00039   2.65545
   R56        2.64656  -0.00006  -0.00069  -0.00002  -0.00069   2.64586
   R57        2.03441   0.00005   0.00009  -0.00002   0.00007   2.03448
   R58        2.59531   0.00012  -0.00007   0.00005  -0.00005   2.59527
   R59        1.91293  -0.00001   0.00001   0.00002   0.00002   1.91295
   R60        2.52710   0.00005   0.00056   0.00000   0.00056   2.52766
   R61        2.03524  -0.00013   0.00004  -0.00014  -0.00011   2.03514
   R62        3.79003   0.00025  -0.00207  -0.00019  -0.00224   3.78779
   R63        1.85639  -0.00002   0.00021  -0.00037  -0.00023   1.85616
   R64        2.53279  -0.00059  -0.01689   0.00571  -0.01120   2.52159
   R65        3.62591   0.00009   0.00223  -0.00054   0.00166   3.62757
   R66        2.38261   0.00007   0.00041  -0.00009   0.00022   2.38283
   R67        2.60157  -0.00033  -0.00049   0.00000  -0.00059   2.60099
   R68        2.87358  -0.00001  -0.00025   0.00007  -0.00018   2.87340
   R69        6.00002   0.00063  -0.04193   0.03672  -0.00516   5.99486
   R70        2.76321  -0.00016  -0.00006  -0.00013  -0.00019   2.76302
   R71        1.91374   0.00002   0.00002   0.00000   0.00002   1.91376
   R72        2.90002   0.00001   0.00001   0.00028   0.00020   2.90021
   R73        2.07098  -0.00005   0.00010  -0.00022  -0.00013   2.07085
   R74        2.07238  -0.00003  -0.00011   0.00001  -0.00010   2.07228
   R75        2.41175   0.00085   0.00037   0.00061   0.00097   2.41272
   R76        2.55484  -0.00031  -0.00003  -0.00034  -0.00037   2.55447
   R77        4.22695   0.00021   0.01086   0.00058   0.01156   4.23851
   R78        1.91737   0.00005   0.00005   0.00004   0.00009   1.91746
   R79        2.78549   0.00002  -0.00027   0.00019  -0.00008   2.78542
   R80        2.07003   0.00000  -0.00007   0.00007   0.00000   2.07004
   R81        2.06284  -0.00001   0.00003  -0.00004  -0.00001   2.06282
   R82        2.07119  -0.00007  -0.00007  -0.00006  -0.00013   2.07106
   R83        2.07175  -0.00001  -0.00001  -0.00001  -0.00002   2.07174
   R84        2.06907   0.00000   0.00001   0.00001   0.00001   2.06908
   R85        2.06965   0.00000  -0.00003   0.00003  -0.00001   2.06965
    A1        1.92465  -0.00002   0.00025  -0.00022   0.00004   1.92469
    A2        1.93352  -0.00006  -0.00012  -0.00006  -0.00018   1.93334
    A3        1.95136  -0.00001   0.00025  -0.00009   0.00015   1.95151
    A4        1.88873   0.00004  -0.00009   0.00014   0.00006   1.88880
    A5        1.87681   0.00002  -0.00025   0.00011  -0.00015   1.87666
    A6        1.88660   0.00003  -0.00006   0.00014   0.00007   1.88667
    A7        1.98154   0.00017  -0.00009   0.00056   0.00050   1.98204
    A8        1.90746  -0.00003  -0.00011   0.00000  -0.00012   1.90734
    A9        1.90874  -0.00008   0.00008  -0.00021  -0.00013   1.90861
   A10        1.88308  -0.00005  -0.00013  -0.00003  -0.00017   1.88291
   A11        1.92182  -0.00005   0.00020  -0.00026  -0.00007   1.92175
   A12        1.85689   0.00003   0.00005  -0.00010  -0.00004   1.85684
   A13        2.30700   0.00010  -0.00019   0.00045   0.00024   2.30724
   A14        2.14563  -0.00006   0.00020  -0.00040  -0.00017   2.14546
   A15        1.83033  -0.00004  -0.00002   0.00001  -0.00001   1.83032
   A16        1.91898  -0.00005   0.00008  -0.00015  -0.00006   1.91892
   A17        2.23855   0.00018   0.00112   0.00000   0.00111   2.23966
   A18        2.12565  -0.00013  -0.00120   0.00015  -0.00105   2.12460
   A19        1.89483   0.00003  -0.00006   0.00005  -0.00001   1.89482
   A20        2.19193  -0.00003   0.00003  -0.00011  -0.00008   2.19185
   A21        2.19642   0.00000   0.00003   0.00006   0.00009   2.19651
   A22        1.92407  -0.00002  -0.00013   0.00013  -0.00001   1.92406
   A23        2.16080   0.00003  -0.00003   0.00006   0.00003   2.16083
   A24        2.19831  -0.00001   0.00016  -0.00018  -0.00002   2.19829
   A25        1.85655   0.00008   0.00013  -0.00004   0.00009   1.85664
   A26        2.22469   0.00045   0.00278   0.00100   0.00374   2.22844
   A27        2.19979  -0.00053  -0.00290  -0.00101  -0.00386   2.19593
   A28        1.94144  -0.00005  -0.00016  -0.00018  -0.00035   1.94109
   A29        1.93560  -0.00004  -0.00004  -0.00014  -0.00020   1.93541
   A30        1.92979   0.00009  -0.00008   0.00041   0.00032   1.93011
   A31        1.88871   0.00004   0.00022   0.00015   0.00040   1.88911
   A32        1.88308  -0.00002   0.00016  -0.00015   0.00003   1.88311
   A33        1.88318  -0.00002  -0.00009  -0.00010  -0.00019   1.88299
   A34        1.97459  -0.00018  -0.00010  -0.00070  -0.00085   1.97374
   A35        1.91407   0.00002   0.00033  -0.00020   0.00015   1.91422
   A36        1.91330   0.00005  -0.00036   0.00025  -0.00010   1.91320
   A37        1.89230   0.00008   0.00026   0.00022   0.00049   1.89279
   A38        1.89463   0.00004  -0.00043   0.00033  -0.00009   1.89454
   A39        1.87203  -0.00002   0.00033   0.00014   0.00047   1.87250
   A40        1.93207   0.00009   0.00021  -0.00013   0.00000   1.93207
   A41        1.93748   0.00003   0.00031   0.00019   0.00051   1.93799
   A42        1.90292   0.00003  -0.00025   0.00062   0.00040   1.90332
   A43        1.90608  -0.00005  -0.00011   0.00011   0.00002   1.90610
   A44        1.89070  -0.00004   0.00019  -0.00009   0.00013   1.89084
   A45        1.89359  -0.00007  -0.00037  -0.00071  -0.00109   1.89250
   A46        2.14471  -0.00007  -0.00130   0.00043  -0.00092   2.14379
   A47        2.00945  -0.00003   0.00140  -0.00078   0.00055   2.01000
   A48        2.12807   0.00010  -0.00002   0.00031   0.00041   2.12848
   A49        1.78211   0.00027   0.00068  -0.00065   0.00007   1.78217
   A50        1.91124  -0.00026  -0.00122  -0.00062  -0.00170   1.90954
   A51        1.93695   0.00002  -0.00013   0.00011  -0.00002   1.93693
   A52        1.92200   0.00000  -0.00010   0.00008  -0.00002   1.92199
   A53        1.94231  -0.00002  -0.00010  -0.00012  -0.00024   1.94207
   A54        1.88897   0.00000   0.00012  -0.00003   0.00012   1.88909
   A55        1.89151   0.00000   0.00028  -0.00006   0.00021   1.89172
   A56        1.88028   0.00000  -0.00006   0.00001  -0.00005   1.88024
   A57        1.97820  -0.00002  -0.00044   0.00021  -0.00017   1.97803
   A58        1.90048  -0.00002   0.00017  -0.00008   0.00006   1.90054
   A59        1.90679   0.00003  -0.00012   0.00008  -0.00004   1.90675
   A60        1.90201   0.00002   0.00032  -0.00002   0.00029   1.90230
   A61        1.91548  -0.00002   0.00003  -0.00025  -0.00024   1.91524
   A62        1.85690   0.00001   0.00007   0.00005   0.00012   1.85702
   A63        2.31882  -0.00009  -0.00071  -0.00007  -0.00074   2.31808
   A64        2.13718   0.00006   0.00072   0.00005   0.00074   2.13792
   A65        1.82702   0.00003   0.00001   0.00000  -0.00001   1.82701
   A66        1.91265  -0.00008   0.00010  -0.00022  -0.00010   1.91254
   A67        2.24838   0.00010   0.00000   0.00027   0.00026   2.24864
   A68        2.12156  -0.00002  -0.00006  -0.00005  -0.00013   2.12143
   A69        1.90573   0.00011  -0.00003   0.00035   0.00033   1.90606
   A70        2.18786  -0.00001   0.00002   0.00010   0.00011   2.18796
   A71        2.18890  -0.00010   0.00012  -0.00043  -0.00031   2.18858
   A72        1.90749   0.00000   0.00017  -0.00022  -0.00003   1.90746
   A73        2.19980  -0.00005  -0.00024  -0.00034  -0.00059   2.19922
   A74        2.17454   0.00005   0.00023   0.00055   0.00077   2.17530
   A75        1.87183  -0.00007  -0.00023   0.00010  -0.00017   1.87167
   A76        2.19917  -0.00038  -0.00183  -0.00112  -0.00301   2.19616
   A77        2.18899   0.00044   0.00054   0.00052   0.00098   2.18997
   A78        1.94155   0.00000  -0.00005   0.00016   0.00011   1.94166
   A79        1.94189  -0.00007  -0.00019  -0.00033  -0.00052   1.94137
   A80        1.92498   0.00003   0.00003   0.00008   0.00013   1.92511
   A81        1.88975   0.00004   0.00021   0.00013   0.00032   1.89007
   A82        1.87703   0.00000   0.00000   0.00009   0.00009   1.87712
   A83        1.88644   0.00001   0.00001  -0.00012  -0.00011   1.88633
   A84        1.96397   0.00006  -0.00101  -0.00008  -0.00105   1.96292
   A85        1.90829  -0.00005  -0.00018  -0.00008  -0.00027   1.90802
   A86        1.90558  -0.00002   0.00027  -0.00004   0.00023   1.90580
   A87        1.91121  -0.00001   0.00024   0.00004   0.00027   1.91148
   A88        1.91519   0.00001   0.00074   0.00014   0.00088   1.91607
   A89        1.85648   0.00001  -0.00001   0.00001   0.00001   1.85649
   A90        2.30837   0.00002  -0.00143  -0.00020  -0.00159   2.30678
   A91        2.14632   0.00005   0.00160   0.00020   0.00175   2.14807
   A92        1.82845  -0.00007  -0.00014   0.00000  -0.00013   1.82832
   A93        1.91128   0.00008   0.00032  -0.00007   0.00024   1.91152
   A94        2.25500  -0.00003  -0.00015   0.00002  -0.00013   2.25487
   A95        2.11689  -0.00004  -0.00017   0.00004  -0.00013   2.11676
   A96        1.90207   0.00008   0.00008   0.00009   0.00017   1.90225
   A97        2.18969  -0.00003  -0.00017   0.00011  -0.00006   2.18963
   A98        2.19132  -0.00005   0.00007  -0.00019  -0.00012   2.19120
   A99        1.90967   0.00002  -0.00013  -0.00007  -0.00019   1.90948
   A100       2.19831  -0.00006   0.00025  -0.00005   0.00019   2.19850
   A101       2.17510   0.00004  -0.00012   0.00016   0.00002   2.17513
   A102       1.87328  -0.00010  -0.00013   0.00006  -0.00009   1.87319
   A103       2.23332  -0.00007   0.00247  -0.00117   0.00139   2.23470
   A104       2.17339   0.00017  -0.00203   0.00105  -0.00108   2.17232
   A105       1.74549   0.00016   0.00191   0.00124   0.00313   1.74862
   A106       2.01146  -0.00022  -0.00116  -0.00231  -0.00345   2.00802
   A107       2.27060   0.00006   0.00021   0.00185   0.00209   2.27269
   A108       2.05484  -0.00030   0.00171  -0.00590  -0.00437   2.05047
   A109       2.12950   0.00009  -0.00047   0.00044  -0.00005   2.12945
   A110       2.12756  -0.00010   0.00005  -0.00023  -0.00016   2.12740
   A111       2.02602   0.00001   0.00041  -0.00022   0.00020   2.02622
   A112       2.04534  -0.00004   0.00809  -0.00659   0.00136   2.04670
   A113       2.14283   0.00003  -0.00066   0.00044  -0.00016   2.14266
   A114       2.07193  -0.00004   0.00038  -0.00025   0.00008   2.07201
   A115       2.06823   0.00001   0.00042  -0.00016   0.00019   2.06842
   A116       1.98009  -0.00003  -0.00053   0.00022  -0.00025   1.97984
   A117       1.89674  -0.00004   0.00023  -0.00019   0.00012   1.89686
   A118       1.91141   0.00003  -0.00016   0.00010  -0.00017   1.91124
   A119       1.83130   0.00007   0.00001   0.00105   0.00098   1.83228
   A120       1.94247  -0.00004   0.00037  -0.00084  -0.00041   1.94206
   A121       1.89837   0.00000   0.00011  -0.00033  -0.00022   1.89815
   A122       2.10593   0.00013   0.00027   0.00093   0.00121   2.10714
   A123       2.03445  -0.00021  -0.00058  -0.00042  -0.00101   2.03344
   A124       2.14198   0.00008   0.00040  -0.00036   0.00001   2.14199
   A125       2.04558  -0.00023  -0.00408   0.00003  -0.00416   2.04141
   A126       2.06406  -0.00007  -0.00040  -0.00003  -0.00043   2.06363
   A127       2.16016   0.00027   0.00083   0.00049   0.00132   2.16149
   A128       2.04731  -0.00019  -0.00065  -0.00030  -0.00095   2.04637
   A129       1.92239  -0.00010  -0.00058  -0.00029  -0.00087   1.92152
   A130       1.89060   0.00005   0.00059   0.00007   0.00066   1.89127
   A131       1.91532  -0.00013  -0.00061   0.00000  -0.00061   1.91471
   A132       1.91056   0.00001  -0.00005   0.00006   0.00001   1.91057
   A133       1.92154   0.00005   0.00017  -0.00032  -0.00015   1.92140
   A134       1.90304   0.00012   0.00049   0.00049   0.00099   1.90403
   A135       1.90413  -0.00003   0.00018  -0.00030  -0.00011   1.90402
   A136       1.90463   0.00003   0.00002   0.00020   0.00022   1.90485
   A137       1.97861   0.00000  -0.00018   0.00008  -0.00010   1.97852
   A138       1.87342   0.00000  -0.00008  -0.00001  -0.00009   1.87333
   A139       1.89559   0.00000  -0.00007  -0.00005  -0.00012   1.89547
   A140       1.90459   0.00001   0.00013   0.00006   0.00020   1.90479
   A141       1.84294   0.00017   0.00043   0.00094   0.00132   1.84426
   A142       1.60271   0.00009  -0.00163   0.00051  -0.00110   1.60161
   A143       1.71830  -0.00047  -0.00721   0.00155  -0.00567   1.71263
   A144       1.75056  -0.00013  -0.00672   0.00465  -0.00215   1.74840
   A145       1.67140  -0.00003   0.00094  -0.00140  -0.00034   1.67106
   A146       1.55481   0.00028   0.00022   0.00145   0.00172   1.55653
   A147       1.36765  -0.00004   0.00452  -0.00355   0.00090   1.36855
   A148       1.37901   0.00021   0.00616   0.00064   0.00677   1.38578
   A149       1.51741  -0.00027   0.00197  -0.00229  -0.00006   1.51734
   A150       1.57534   0.00013   0.00195  -0.00245  -0.00035   1.57498
   A151       1.45711   0.00017   0.00093   0.00038   0.00170   1.45881
   A152       1.33762  -0.00008   0.00147  -0.00262  -0.00099   1.33663
   A153       3.16548  -0.00011  -0.00032  -0.00756  -0.00784   3.15763
   A154       3.21059   0.00013   0.00495  -0.00261   0.00221   3.21280
   A155       3.59350   0.00004  -0.00629   0.00559  -0.00084   3.59266
   A156       3.32101  -0.00038  -0.00884   0.00206  -0.00677   3.31424
   A157       3.35058   0.00001   0.00310  -0.00292   0.00013   3.35070
   A158       2.98497   0.00032   0.00541   0.00070   0.00611   2.99108
   A159       3.07660   0.00026  -0.00235   0.00338   0.00090   3.07749
   A160       3.27976   0.00019  -0.00129   0.00086  -0.00019   3.27957
    D1        3.11996   0.00000   0.00051  -0.00177  -0.00126   3.11871
    D2        1.01693  -0.00003   0.00081  -0.00209  -0.00128   1.01565
    D3       -1.00936   0.00000   0.00076  -0.00186  -0.00109  -1.01045
    D4        1.02944   0.00000   0.00054  -0.00177  -0.00125   1.02819
    D5       -1.07359  -0.00003   0.00084  -0.00209  -0.00127  -1.07486
    D6       -3.09988   0.00000   0.00079  -0.00186  -0.00108  -3.10096
    D7       -1.07610   0.00001   0.00052  -0.00184  -0.00132  -1.07742
    D8        3.10406  -0.00002   0.00082  -0.00217  -0.00134   3.10271
    D9        1.07776   0.00001   0.00077  -0.00193  -0.00115   1.07661
   D10       -1.98616  -0.00003  -0.00570  -0.00045  -0.00614  -1.99230
   D11        1.12942   0.00002  -0.00598   0.00340  -0.00256   1.12686
   D12        0.13058   0.00000  -0.00598  -0.00011  -0.00610   0.12448
   D13       -3.03702   0.00006  -0.00627   0.00374  -0.00252  -3.03954
   D14        2.15033  -0.00002  -0.00588  -0.00039  -0.00628   2.14405
   D15       -1.01727   0.00004  -0.00617   0.00347  -0.00270  -1.01997
   D16        3.11838  -0.00004  -0.00025  -0.00023  -0.00048   3.11789
   D17       -0.02198   0.00002   0.00067   0.00027   0.00092  -0.02106
   D18       -0.00063  -0.00009  -0.00001  -0.00357  -0.00359  -0.00422
   D19       -3.14099  -0.00003   0.00091  -0.00308  -0.00219   3.14001
   D20       -3.12321   0.00005   0.00079   0.00033   0.00113  -3.12208
   D21        0.01809   0.00001   0.00017  -0.00088  -0.00072   0.01737
   D22       -0.00156   0.00010   0.00057   0.00330   0.00388   0.00232
   D23        3.13974   0.00005  -0.00006   0.00208   0.00202  -3.14142
   D24        0.00262   0.00005  -0.00057   0.00253   0.00197   0.00459
   D25       -3.07142   0.00009  -0.00059   0.00329   0.00264  -3.06879
   D26       -3.14011   0.00000  -0.00141   0.00207   0.00068  -3.13944
   D27        0.06903   0.00004  -0.00144   0.00283   0.00135   0.07038
   D28        0.00332  -0.00007  -0.00097  -0.00187  -0.00284   0.00048
   D29       -3.13890  -0.00003   0.00018  -0.00156  -0.00141  -3.14031
   D30       -3.13798  -0.00003  -0.00034  -0.00065  -0.00098  -3.13896
   D31        0.00299   0.00002   0.00081  -0.00034   0.00045   0.00344
   D32       -0.00361   0.00001   0.00093  -0.00037   0.00056  -0.00305
   D33        3.07168   0.00002   0.00138  -0.00102   0.00028   3.07196
   D34        3.13863  -0.00003  -0.00024  -0.00069  -0.00091   3.13771
   D35       -0.06927  -0.00003   0.00020  -0.00134  -0.00119  -0.07046
   D36        1.72359   0.00008   0.00023   0.00029   0.00048   1.72406
   D37       -2.87532   0.00008   0.00076  -0.00096  -0.00011  -2.87543
   D38        0.12810  -0.00010   0.00204  -0.00182   0.00008   0.12818
   D39       -1.35301  -0.00018   0.00258  -0.00309  -0.00042  -1.35343
   D40       -1.33783   0.00010  -0.00005   0.00113   0.00105  -1.33679
   D41        0.34644   0.00010   0.00048  -0.00012   0.00046   0.34690
   D42       -2.93332  -0.00008   0.00176  -0.00098   0.00065  -2.93267
   D43        1.86876  -0.00016   0.00230  -0.00225   0.00015   1.86890
   D44        1.09473  -0.00002  -0.00146  -0.00073  -0.00220   1.09254
   D45       -3.07357  -0.00002  -0.00097  -0.00106  -0.00203  -3.07560
   D46       -1.02258   0.00001  -0.00058  -0.00086  -0.00144  -1.02401
   D47       -1.00822   0.00000  -0.00161  -0.00071  -0.00234  -1.01055
   D48        1.10666  -0.00001  -0.00112  -0.00104  -0.00217   1.10449
   D49       -3.12553   0.00002  -0.00073  -0.00084  -0.00158  -3.12711
   D50       -3.09650  -0.00001  -0.00142  -0.00077  -0.00218  -3.09868
   D51       -0.98161  -0.00001  -0.00092  -0.00110  -0.00201  -0.98363
   D52        1.06938   0.00001  -0.00054  -0.00089  -0.00142   1.06796
   D53       -1.05090  -0.00001   0.00254  -0.00510  -0.00253  -1.05343
   D54        1.06899   0.00001   0.00275  -0.00492  -0.00217   1.06682
   D55       -3.12912  -0.00004   0.00233  -0.00529  -0.00294  -3.13207
   D56        3.10516   0.00002   0.00201  -0.00454  -0.00252   3.10264
   D57       -1.05815   0.00004   0.00222  -0.00437  -0.00215  -1.06030
   D58        1.02693  -0.00001   0.00180  -0.00474  -0.00293   1.02400
   D59        1.07692  -0.00003   0.00172  -0.00501  -0.00328   1.07363
   D60       -3.08639  -0.00001   0.00193  -0.00483  -0.00292  -3.08931
   D61       -1.00131  -0.00006   0.00150  -0.00520  -0.00370  -1.00501
   D62       -0.98576   0.00003   0.01027   0.00457   0.01483  -0.97094
   D63        2.10970   0.00010   0.01214   0.00371   0.01581   2.12551
   D64       -3.12406  -0.00004   0.00982   0.00434   0.01418  -3.10988
   D65       -0.02859   0.00004   0.01170   0.00348   0.01517  -0.01343
   D66        1.09982   0.00009   0.01021   0.00519   0.01540   1.11522
   D67       -2.08790   0.00017   0.01208   0.00433   0.01639  -2.07151
   D68        2.98631  -0.00005   0.00034  -0.00439  -0.00414   2.98217
   D69       -0.10608  -0.00012  -0.00169  -0.00344  -0.00519  -0.11127
   D70       -3.00776  -0.00001  -0.00040   0.00029  -0.00008  -3.00785
   D71        0.08818   0.00005   0.00143  -0.00056   0.00086   0.08904
   D72        0.04324   0.00010   0.00314   0.00363   0.00686   0.05010
   D73       -0.06505   0.00000   0.00154   0.00004   0.00162  -0.06342
   D74        2.22506  -0.00016   0.00112  -0.00043   0.00069   2.22574
   D75       -1.04199  -0.00001  -0.00019   0.00062   0.00046  -1.04153
   D76        1.07800   0.00000   0.00005   0.00068   0.00076   1.07876
   D77        3.09933   0.00001   0.00016   0.00074   0.00091   3.10024
   D78       -3.13330  -0.00001  -0.00019   0.00053   0.00034  -3.13296
   D79       -1.01330  -0.00001   0.00005   0.00060   0.00064  -1.01267
   D80        1.00802   0.00001   0.00016   0.00065   0.00079   1.00881
   D81        1.06601  -0.00001   0.00001   0.00054   0.00056   1.06656
   D82       -3.09718   0.00000   0.00025   0.00061   0.00086  -3.09633
   D83       -1.07586   0.00002   0.00036   0.00066   0.00101  -1.07485
   D84       -0.22010  -0.00001   0.00031   0.00244   0.00272  -0.21738
   D85        2.89864  -0.00002   0.00139   0.00127   0.00263   2.90127
   D86       -2.33924   0.00000   0.00016   0.00241   0.00256  -2.33668
   D87        0.77950   0.00000   0.00123   0.00124   0.00246   0.78196
   D88        1.91695  -0.00001  -0.00012   0.00250   0.00238   1.91933
   D89       -1.24750  -0.00001   0.00095   0.00134   0.00228  -1.24521
   D90        3.11653  -0.00003   0.00129   0.00012   0.00139   3.11791
   D91        0.01242   0.00002   0.00041  -0.00002   0.00039   0.01280
   D92       -0.00513  -0.00002   0.00034   0.00114   0.00146  -0.00367
   D93       -3.10924   0.00002  -0.00054   0.00100   0.00046  -3.10878
   D94       -3.11504  -0.00002  -0.00126  -0.00063  -0.00186  -3.11691
   D95       -0.01201   0.00002   0.00149   0.00006   0.00155  -0.01046
   D96        0.00923  -0.00002  -0.00045  -0.00151  -0.00195   0.00728
   D97        3.11227   0.00002   0.00229  -0.00083   0.00146   3.11373
   D98       -0.00083   0.00006  -0.00011  -0.00035  -0.00045  -0.00128
   D99       -2.92170   0.00005   0.00752   0.00187   0.00940  -2.91230
   D100       3.10649   0.00003   0.00069  -0.00022   0.00048   3.10696
   D101       0.18562   0.00001   0.00832   0.00201   0.01032   0.19594
   D102      -0.01019   0.00007   0.00041   0.00136   0.00176  -0.00843
   D103       3.07737   0.00008   0.00372   0.00111   0.00481   3.08218
   D104      -3.11320   0.00002  -0.00234   0.00066  -0.00167  -3.11487
   D105      -0.02564   0.00004   0.00097   0.00041   0.00138  -0.02426
   D106       0.00673  -0.00008  -0.00018  -0.00062  -0.00080   0.00593
   D107       2.92924  -0.00019  -0.00811  -0.00309  -0.01125   2.91799
   D108      -3.08179  -0.00009  -0.00341  -0.00034  -0.00375  -3.08554
   D109      -0.15928  -0.00021  -0.01135  -0.00281  -0.01419  -0.17348
   D110      -0.43965   0.00013   0.00345  -0.00630  -0.00285  -0.44250
   D111      -2.07195   0.00003   0.00483  -0.00654  -0.00176  -2.07371
   D112       1.27984  -0.00027  -0.00396  -0.00426  -0.00823   1.27161
   D113       2.85857  -0.00019  -0.00196  -0.00700  -0.00896   2.84960
   D114       2.96142   0.00020   0.01259  -0.00358   0.00901   2.97043
   D115       1.32912   0.00010   0.01397  -0.00382   0.01010   1.33922
   D116      -1.60228  -0.00020   0.00517  -0.00154   0.00363  -1.59865
   D117      -0.02355  -0.00012   0.00718  -0.00428   0.00290  -0.02065
   D118      -1.05664  -0.00001  -0.00122  -0.00088  -0.00208  -1.05872
   D119       3.09878   0.00000  -0.00071  -0.00082  -0.00153   3.09725
   D120       1.07428   0.00003  -0.00075  -0.00078  -0.00151   1.07277
   D121       1.05199  -0.00001  -0.00111  -0.00083  -0.00196   1.05003
   D122      -1.07578   0.00000  -0.00061  -0.00078  -0.00140  -1.07718
   D123      -3.10028   0.00003  -0.00065  -0.00073  -0.00139  -3.10167
   D124      -3.13791  -0.00003  -0.00121  -0.00114  -0.00235  -3.14026
   D125       1.01751  -0.00003  -0.00070  -0.00109  -0.00179   1.01571
   D126      -1.00699   0.00001  -0.00074  -0.00104  -0.00178  -1.00877
   D127       0.36186  -0.00001   0.00146  -0.01262  -0.01116   0.35070
   D128      -2.79085  -0.00003   0.00435  -0.01156  -0.00720  -2.79806
   D129       2.48797  -0.00004   0.00072  -0.01274  -0.01202   2.47594
   D130      -0.66474  -0.00005   0.00361  -0.01168  -0.00807  -0.67281
   D131      -1.76362  -0.00003   0.00126  -0.01262  -0.01136  -1.77497
   D132       1.36686  -0.00004   0.00416  -0.01156  -0.00740   1.35946
   D133       3.13726   0.00000   0.00226  -0.00034   0.00190   3.13916
   D134      -0.00036   0.00010   0.00285   0.00296   0.00580   0.00544
   D135       0.00531   0.00002  -0.00028  -0.00126  -0.00154   0.00377
   D136      -3.13231   0.00011   0.00031   0.00204   0.00236  -3.12995
   D137      -3.13841  -0.00004  -0.00220  -0.00084  -0.00306  -3.14147
   D138       0.01726  -0.00003  -0.00044  -0.00155  -0.00200   0.01526
   D139      -0.00532  -0.00005  -0.00001  -0.00003  -0.00004  -0.00536
   D140      -3.13284  -0.00003   0.00176  -0.00075   0.00102  -3.13182
   D141      -0.00341   0.00003   0.00048   0.00212   0.00260  -0.00081
   D142       3.05454   0.00004   0.00410   0.00141   0.00553   3.06007
   D143       3.13458  -0.00006  -0.00006  -0.00087  -0.00094   3.13364
   D144      -0.09066  -0.00004   0.00356  -0.00159   0.00199  -0.08867
   D145       0.00343   0.00007   0.00031   0.00136   0.00168   0.00511
   D146      -3.12331   0.00000   0.00138  -0.00139   0.00000  -3.12331
   D147       3.13093   0.00006  -0.00146   0.00208   0.00062   3.13155
   D148       0.00419  -0.00002  -0.00039  -0.00066  -0.00106   0.00313
   D149      -0.00005  -0.00006  -0.00048  -0.00211  -0.00259  -0.00264
   D150      -3.06160  -0.00006  -0.00425  -0.00130  -0.00554  -3.06714
   D151       3.12693   0.00001  -0.00152   0.00059  -0.00094   3.12599
   D152       0.06538   0.00001  -0.00530   0.00140  -0.00388   0.06150
   D153      -1.42127  -0.00015  -0.00616   0.00336  -0.00279  -1.42407
   D154       0.42658   0.00003  -0.00588   0.00427  -0.00162   0.42496
   D155       1.76923   0.00003  -0.00054   0.00103   0.00038   1.76962
   D156       3.11274  -0.00001   0.00042  -0.00122  -0.00069   3.11205
   D157       1.62336  -0.00015  -0.00181   0.00246   0.00067   1.62403
   D158      -2.81197   0.00004  -0.00153   0.00338   0.00185  -2.81012
   D159      -1.46931   0.00003   0.00382   0.00014   0.00385  -1.46547
   D160      -0.12581   0.00000   0.00478  -0.00212   0.00278  -0.12304
   D161       0.03724   0.00000  -0.00250   0.00097  -0.00138   0.03586
   D162      -2.47148  -0.00005  -0.00375  -0.00083  -0.00441  -2.47590
   D163       1.85876   0.00009  -0.01029   0.00184  -0.00845   1.85031
   D164       0.01519  -0.00012  -0.01042   0.00063  -0.00989   0.00530
   D165      -1.35236  -0.00008  -0.01500   0.00412  -0.01081  -1.36317
   D166      -2.68790   0.00002  -0.01631   0.00646  -0.00990  -2.69781
   D167      -0.41735   0.00003  -0.01246   0.00053  -0.01189  -0.42924
   D168      -2.26092  -0.00017  -0.01259  -0.00067  -0.01333  -2.27425
   D169       2.65472  -0.00013  -0.01717   0.00282  -0.01425   2.64047
   D170       1.31918  -0.00004  -0.01848   0.00516  -0.01334   1.30583
   D171       0.86040   0.00004   0.00082   0.00194   0.00291   0.86331
   D172      -2.29740   0.00001   0.00016   0.00200   0.00234  -2.29506
   D173       0.04329   0.00000  -0.00144   0.00031  -0.00096   0.04233
   D174      -3.12017   0.00006   0.00449   0.00163   0.00627  -3.11390
   D175      -3.08298   0.00003  -0.00081   0.00026  -0.00041  -3.08340
   D176       0.03675   0.00009   0.00512   0.00157   0.00681   0.04355
   D177      -1.14749   0.00001  -0.00013   0.00036   0.00022  -1.14728
   D178       0.89444   0.00000  -0.00011   0.00029   0.00017   0.89461
   D179       3.02101   0.00003  -0.00005   0.00058   0.00052   3.02152
   D180       1.97880  -0.00002  -0.00076   0.00042  -0.00032   1.97847
   D181      -2.26245  -0.00002  -0.00075   0.00035  -0.00038  -2.26283
   D182      -0.13589   0.00000  -0.00068   0.00064  -0.00003  -0.13591
   D183       3.10803  -0.00020   0.00222  -0.00681  -0.00459   3.10344
   D184       1.39227  -0.00012   0.00344  -0.00600  -0.00244   1.38983
   D185      -1.62162   0.00006   0.00231  -0.00485  -0.00276  -1.62437
   D186      -0.16877   0.00020   0.00296  -0.00396  -0.00096  -0.16973
   D187      -1.66662   0.00000   0.00705  -0.00454   0.00260  -1.66402
   D188       0.36310   0.00004   0.00691  -0.00322   0.00375   0.36685
   D189       2.43469   0.00004   0.00708  -0.00368   0.00346   2.43816
   D190       1.49680  -0.00006   0.00114  -0.00585  -0.00461   1.49219
   D191      -2.75667  -0.00001   0.00099  -0.00453  -0.00346  -2.76013
   D192      -0.68508  -0.00002   0.00116  -0.00499  -0.00374  -0.68882
   D193       0.80723  -0.00010  -0.00353  -0.00318  -0.00655   0.80069
   D194      -2.37679   0.00003  -0.00158   0.00069  -0.00075  -2.37755
   D195      -1.26063  -0.00009  -0.00354  -0.00374  -0.00718  -1.26782
   D196       1.83853   0.00005  -0.00158   0.00014  -0.00139   1.83713
   D197       2.97231  -0.00011  -0.00386  -0.00354  -0.00729   2.96503
   D198      -0.21171   0.00003  -0.00190   0.00034  -0.00149  -0.21321
   D199       1.17783   0.00008  -0.00279   0.00674   0.00412   1.18195
   D200      -1.91864  -0.00006  -0.00484   0.00262  -0.00202  -1.92066
   D201       0.00600  -0.00014  -0.00346  -0.00258  -0.00601  -0.00002
   D202      -2.96749  -0.00015  -0.00188  -0.00370  -0.00556  -2.97305
   D203       3.10420   0.00001  -0.00146   0.00142  -0.00006   3.10413
   D204       0.13071  -0.00001   0.00011   0.00030   0.00039   0.13110
   D205       2.05541  -0.00019  -0.00591  -0.00034  -0.00627   2.04914
   D206      -2.63421  -0.00014  -0.00679  -0.00047  -0.00729  -2.64150
   D207       0.35465   0.00025   0.00065  -0.00156  -0.00096   0.35369
   D208      -1.24797   0.00014  -0.00098   0.00074  -0.00030  -1.24827
   D209      -2.29395  -0.00001  -0.00422  -0.00230  -0.00652  -2.30047
   D210      -0.20483  -0.00002  -0.00426  -0.00236  -0.00662  -0.21145
   D211       1.87104   0.00007  -0.00366  -0.00172  -0.00538   1.86566
   D212       1.01426  -0.00004  -0.00268  -0.00344  -0.00612   1.00814
   D213       3.10337  -0.00005  -0.00272  -0.00349  -0.00621   3.09716
   D214      -1.10394   0.00005  -0.00212  -0.00286  -0.00498  -1.10892
         Item               Value     Threshold  Converged?
 Maximum Force            0.001818     0.000450     NO 
 RMS     Force            0.000151     0.000300     YES
 Maximum Displacement     0.039783     0.001800     NO 
 RMS     Displacement     0.010072     0.001200     NO 
 Predicted change in Energy=-2.533529D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.512326   -2.983194   -2.816003
      2          6           0       -3.761769   -1.722372   -3.322384
      3          6           0       -2.417865   -1.523434   -2.677738
      4          6           0       -1.927430   -0.541039   -1.828961
      5          7           0       -1.351491   -2.420689   -2.844325
      6          6           0       -0.279925   -1.968573   -2.109906
      7          7           0       -0.597616   -0.830024   -1.479123
      8          6           0       -5.358501   -0.426988    0.087827
      9          6           0       -5.855626    0.773660    0.921573
     10          6           0       -5.107798    2.093073    0.594108
     11          6           0       -3.622174    1.952156    0.875705
     12          8           0       -3.169659    1.600622    1.998799
     13          8           0       -2.808700    2.179365   -0.187835
     14          6           0       -2.516788   -3.111471    3.888228
     15          6           0       -1.118337   -2.751676    4.436464
     16          6           0       -0.291757   -1.937094    3.475050
     17          6           0       -0.437833   -1.632676    2.130569
     18          7           0        0.881240   -1.267685    3.866601
     19          6           0        1.395340   -0.588638    2.788751
     20          7           0        0.614345   -0.798188    1.719958
     21          6           0        4.194204   -4.659183   -0.690617
     22          6           0        4.840897   -3.395680   -1.296224
     23          6           0        3.935043   -2.195900   -1.225919
     24          6           0        2.831034   -1.908021   -0.438010
     25          7           0        4.101511   -1.060708   -2.037231
     26          6           0        3.121569   -0.147395   -1.734440
     27          7           0        2.340447   -0.638320   -0.765959
     28          1           0       -5.491721   -3.063191   -3.302181
     29          1           0       -4.670601   -2.932417   -1.732905
     30          1           0       -3.957100   -3.904966   -3.036898
     31          1           0       -4.368121   -0.833684   -3.117076
     32          1           0       -3.652339   -1.777719   -4.415778
     33          1           0       -2.435171    0.333674   -1.454498
     34          1           0       -1.370982   -3.259931   -3.409043
     35          1           0        0.670742   -2.473497   -2.063376
     36          1           0       -4.304035   -0.646497    0.297329
     37          1           0       -5.460931   -0.226401   -0.987771
     38          1           0       -5.943058   -1.326881    0.320231
     39          1           0       -6.928563    0.928760    0.743511
     40          1           0       -5.730360    0.557361    1.989972
     41          1           0       -5.250577    2.376105   -0.453824
     42          1           0       -5.504865    2.897006    1.228090
     43          1           0       -3.092857   -2.207486    3.658704
     44          1           0       -3.074093   -3.694033    4.630200
     45          1           0       -2.443100   -3.716086    2.975366
     46          1           0       -1.237364   -2.187438    5.373512
     47          1           0       -0.581571   -3.676780    4.696780
     48          1           0       -1.223765   -1.923030    1.453831
     49          1           0        1.267028   -1.260514    4.802387
     50          1           0        2.260668    0.055680    2.799036
     51          1           0        3.953143   -4.513231    0.369392
     52          1           0        3.271416   -4.925691   -1.219971
     53          1           0        4.882800   -5.508628   -0.758927
     54          1           0        5.110620   -3.591655   -2.344505
     55          1           0        5.782470   -3.182805   -0.768380
     56          1           0        2.367873   -2.505422    0.328583
     57          1           0        4.819428   -0.942051   -2.740969
     58          1           0        2.984001    0.811833   -2.204306
     59          8           0       -0.623847    1.477770    0.629186
     60          1           0       -0.933214    1.277532    1.539675
     61          1           0       -1.760342    1.916758    0.084935
     62          6           0        3.585603    2.645228    1.089882
     63          8           0        2.940151    1.717504    1.649069
     64          7           0        2.957219    3.669047    0.418050
     65          6           0        1.502082    3.790755    0.343404
     66          6           0        0.902959    3.179416   -0.930450
     67          8           0        1.270980    2.026104   -1.336080
     68          7           0       -0.050598    3.904466   -1.556794
     69          1           0        1.059339    3.219471    1.167115
     70          1           0        1.216716    4.844054    0.451440
     71          1           0        3.525206    4.375399   -0.033678
     72          1           0       -0.313795    4.799005   -1.156668
     73          6           0       -0.876080    3.391858   -2.665138
     74          1           0       -0.890634    4.113915   -3.488763
     75          1           0       -0.440957    2.452819   -3.012214
     76          1           0       -1.896043    3.204857   -2.310421
     77          6           0        5.104060    2.709125    1.137162
     78          1           0        5.423863    2.876718    2.172318
     79          1           0        5.513985    1.744247    0.821246
     80          1           0        5.525160    3.501175    0.508819
     81         29           0        0.697014    0.269855   -0.064527
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0978175      0.0708323      0.0648845
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5165.6231422650 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34003 LenP2D=  123505.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001005   -0.000730    0.000448 Ang=   0.15 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47942069     A.U. after   17 cycles
            NFock= 17  Conv=0.35D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34003 LenP2D=  123505.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000083649    0.000009464   -0.000022266
      3        6           0.000000890   -0.000127503    0.000158308
      4        6          -0.000065405    0.000222511   -0.000101026
      5        7          -0.000029876    0.000114496   -0.000162236
      6        6           0.000228762   -0.000032659   -0.000012811
      7        7          -0.000508286   -0.000459586    0.000309880
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000083756   -0.000195902   -0.000135889
     10        6          -0.000165748    0.000555971    0.000054310
     11        6           0.000416969    0.000105962    0.000111377
     12        8          -0.000347727   -0.000199790    0.000101047
     13        8          -0.000662986   -0.000323651   -0.000220737
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000058395    0.000016355   -0.000019580
     16        6           0.000012418   -0.000118952   -0.000120966
     17        6          -0.000100042    0.000112177    0.000114816
     18        7           0.000037129    0.000052519    0.000177767
     19        6          -0.000115746    0.000145824   -0.000219199
     20        7           0.000504687   -0.000396065    0.000229412
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000037007   -0.000020394    0.000003656
     23        6           0.000022026   -0.000064463    0.000173958
     24        6          -0.000124355    0.000041512   -0.000225230
     25        7           0.000068735    0.000232359   -0.000048368
     26        6          -0.000082144   -0.000028953   -0.000076778
     27        7           0.000066666   -0.000479005    0.000551498
     28        1          -0.000011599   -0.000041452    0.000005119
     29        1           0.000023461   -0.000018247    0.000000156
     30        1           0.000003537   -0.000039404   -0.000010968
     31        1          -0.000021577   -0.000038995    0.000025623
     32        1           0.000009449    0.000047490    0.000014970
     33        1           0.000071560   -0.000049526   -0.000038869
     34        1          -0.000015421    0.000014490   -0.000002388
     35        1          -0.000002026   -0.000023756    0.000008285
     36        1           0.000024468    0.000002193   -0.000021870
     37        1          -0.000014890   -0.000012444    0.000004099
     38        1           0.000030564    0.000024377    0.000032008
     39        1           0.000005192    0.000036558    0.000006389
     40        1           0.000011103   -0.000013800    0.000041621
     41        1           0.000005617   -0.000056507    0.000003175
     42        1          -0.000007491   -0.000184896    0.000038380
     43        1          -0.000011226    0.000012970    0.000007547
     44        1           0.000002882   -0.000006724   -0.000004497
     45        1          -0.000003878   -0.000005452    0.000005528
     46        1          -0.000004802   -0.000003101    0.000003251
     47        1           0.000022522   -0.000012262    0.000011938
     48        1           0.000009246   -0.000031727    0.000019580
     49        1           0.000008122   -0.000026157   -0.000021544
     50        1           0.000005437   -0.000016577    0.000027067
     51        1          -0.000002081   -0.000013365    0.000002920
     52        1           0.000019603   -0.000011175    0.000005943
     53        1          -0.000001915   -0.000003712    0.000005888
     54        1          -0.000017847    0.000028373    0.000029310
     55        1          -0.000001333   -0.000016145    0.000032155
     56        1           0.000058516   -0.000017298   -0.000100343
     57        1           0.000007764   -0.000033607   -0.000040024
     58        1           0.000101145    0.000062044   -0.000047465
     59        8          -0.001108085   -0.000245095    0.000708477
     60        1           0.000602835    0.000145887   -0.000132045
     61        1           0.001341969    0.000481753   -0.000235428
     62        6          -0.000106218   -0.000126976    0.000223859
     63        8           0.000285979   -0.000185734   -0.000532230
     64        7          -0.000107424    0.000150977   -0.000158373
     65        6           0.000071810    0.000057526   -0.000002807
     66        6          -0.000253925   -0.000554626   -0.000018221
     67        8           0.000342388    0.000508706    0.000215961
     68        7           0.000217022    0.000213034   -0.000192703
     69        1           0.000073546    0.000006927   -0.000062948
     70        1           0.000007269   -0.000012066    0.000054811
     71        1           0.000001202   -0.000000052    0.000021590
     72        1          -0.000087709   -0.000008613    0.000001063
     73        6          -0.000138262    0.000073435    0.000128941
     74        1           0.000034437   -0.000027436   -0.000022779
     75        1           0.000021898   -0.000024020   -0.000000683
     76        1           0.000041188   -0.000037101   -0.000036850
     77        6           0.000041217    0.000027088    0.000010238
     78        1          -0.000019534   -0.000009328   -0.000006253
     79        1           0.000005872   -0.000007600   -0.000006558
     80        1           0.000015122   -0.000006596   -0.000014144
     81       29          -0.000641141    0.000757376   -0.000599785
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001341969 RMS     0.000210646

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000839088 RMS     0.000093071
 Search for a local minimum.
 Step number  19 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18   19
 DE= -6.89D-05 DEPred=-2.53D-05 R= 2.72D+00
 TightC=F SS=  1.41D+00  RLast= 8.10D-02 DXNew= 3.0321D+00 2.4313D-01
 Trust test= 2.72D+00 RLast= 8.10D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00179   0.00230   0.00230   0.00231   0.00231
     Eigenvalues ---    0.00319   0.00332   0.00414   0.00475   0.00527
     Eigenvalues ---    0.00532   0.00575   0.00713   0.00738   0.00767
     Eigenvalues ---    0.00825   0.00992   0.01231   0.01290   0.01342
     Eigenvalues ---    0.01363   0.01379   0.01394   0.01457   0.01563
     Eigenvalues ---    0.01589   0.01667   0.01757   0.01814   0.01824
     Eigenvalues ---    0.01832   0.01936   0.01966   0.01975   0.02108
     Eigenvalues ---    0.02129   0.02188   0.02228   0.02250   0.02273
     Eigenvalues ---    0.02281   0.02367   0.02567   0.02696   0.02789
     Eigenvalues ---    0.02898   0.03156   0.03389   0.03563   0.03663
     Eigenvalues ---    0.03742   0.04027   0.04077   0.04332   0.04676
     Eigenvalues ---    0.04854   0.05015   0.05234   0.05308   0.05358
     Eigenvalues ---    0.05367   0.05378   0.05401   0.05404   0.05415
     Eigenvalues ---    0.05489   0.05510   0.05514   0.05529   0.05542
     Eigenvalues ---    0.06008   0.06305   0.06879   0.07034   0.07212
     Eigenvalues ---    0.07389   0.07476   0.07568   0.07630   0.07873
     Eigenvalues ---    0.08320   0.08769   0.09035   0.09098   0.09340
     Eigenvalues ---    0.09480   0.09539   0.09775   0.10085   0.10425
     Eigenvalues ---    0.11086   0.11741   0.12204   0.12527   0.12856
     Eigenvalues ---    0.12926   0.13002   0.13085   0.13790   0.13995
     Eigenvalues ---    0.15390   0.15865   0.15930   0.15974   0.15981
     Eigenvalues ---    0.15989   0.15991   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16002   0.16006   0.16006   0.16007
     Eigenvalues ---    0.16012   0.16027   0.16038   0.16059   0.16227
     Eigenvalues ---    0.16403   0.17361   0.18134   0.19833   0.21216
     Eigenvalues ---    0.21383   0.21489   0.21889   0.22191   0.22301
     Eigenvalues ---    0.22636   0.22755   0.22909   0.23016   0.23446
     Eigenvalues ---    0.23509   0.24345   0.24644   0.24803   0.24940
     Eigenvalues ---    0.25178   0.25199   0.25619   0.25953   0.27336
     Eigenvalues ---    0.27760   0.28089   0.28107   0.28143   0.28205
     Eigenvalues ---    0.29552   0.30558   0.31427   0.31521   0.31690
     Eigenvalues ---    0.33582   0.33597   0.33634   0.33646   0.33691
     Eigenvalues ---    0.33743   0.33754   0.33761   0.33777   0.33815
     Eigenvalues ---    0.33859   0.33977   0.33980   0.34025   0.34043
     Eigenvalues ---    0.34057   0.34074   0.34082   0.34094   0.34103
     Eigenvalues ---    0.34124   0.34164   0.34173   0.34176   0.34221
     Eigenvalues ---    0.34229   0.34254   0.34263   0.34283   0.34565
     Eigenvalues ---    0.34649   0.35124   0.35239   0.35958   0.36306
     Eigenvalues ---    0.36310   0.36335   0.36340   0.36368   0.39075
     Eigenvalues ---    0.39465   0.39782   0.42397   0.42555   0.42702
     Eigenvalues ---    0.45115   0.45161   0.45240   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45699   0.45764   0.48729   0.48894
     Eigenvalues ---    0.48948   0.49247   0.49341   0.54836   0.54977
     Eigenvalues ---    0.55151   0.55649   0.55755   0.71383   0.71787
     Eigenvalues ---    0.747461000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-1.47156855D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.62688   -0.01947   -0.76527    0.02836    0.12950
 Iteration  1 RMS(Cart)=  0.02490913 RMS(Int)=  0.00008488
 Iteration  2 RMS(Cart)=  0.00020669 RMS(Int)=  0.00002078
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00002078
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00008   0.00001   0.00000   0.00000  -7.69442
    Y1        4.79977  -0.00013   0.00001   0.00000   0.00000   4.79977
    Z1        6.72645  -0.00002   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00002   0.00001   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00004  -0.00001   0.00000   0.00000   1.69844
    Z8        0.27733   0.00000  -0.00001   0.00000   0.00000   0.27733
   X14       -4.28473  -0.00003   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00004   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00001   0.00002   0.00000   0.00000  -5.63746
   X21        8.85533  -0.00007  -0.00001   0.00000   0.00000   8.85533
   Y21        7.56519  -0.00006  -0.00001   0.00000   0.00000   7.56519
   Z21        2.81231   0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93330   0.00005   0.00024   0.00029   0.00053   2.93383
    R2        2.07180   0.00001   0.00002   0.00000   0.00001   2.07181
    R3        2.07072  -0.00001   0.00012  -0.00008   0.00003   2.07075
    R4        2.07589  -0.00003   0.00006  -0.00007   0.00001   2.07590
    R5        2.84165   0.00002   0.00015   0.00013   0.00029   2.84194
    R6        2.06973   0.00003  -0.00003   0.00006   0.00003   2.06976
    R7        2.07917   0.00001  -0.00006  -0.00001  -0.00007   2.07910
    R8        2.62260   0.00009   0.00025   0.00018   0.00043   2.62303
    R9        2.65234   0.00003  -0.00008   0.00008   0.00000   2.65234
   R10        2.65525  -0.00006  -0.00030  -0.00007  -0.00038   2.65487
   R11        2.03806   0.00001  -0.00032   0.00017  -0.00015   2.03791
   R12        2.59934  -0.00001   0.00014  -0.00012   0.00003   2.59937
   R13        1.91191   0.00001   0.00001   0.00000   0.00000   1.91191
   R14        2.53189  -0.00001   0.00010  -0.00009   0.00001   2.53190
   R15        2.03607  -0.00001   0.00000  -0.00003  -0.00003   2.03604
   R16        4.17748   0.00020   0.01211  -0.00345   0.00865   4.18614
   R17        2.91767   0.00000   0.00012  -0.00014   0.00003   2.91770
   R18        2.07352   0.00003  -0.00018   0.00016  -0.00003   2.07349
   R19        2.07667   0.00001  -0.00008   0.00002  -0.00008   2.07659
   R20        2.07485   0.00001  -0.00002   0.00000  -0.00003   2.07483
   R21        2.93202  -0.00017   0.00035  -0.00103  -0.00069   2.93133
   R22        2.07608  -0.00001  -0.00007   0.00001  -0.00005   2.07603
   R23        2.07350  -0.00004  -0.00010  -0.00012  -0.00022   2.07328
   R24        2.86979   0.00021  -0.00042   0.00056   0.00013   2.86992
   R25        2.06893   0.00003  -0.00003   0.00004   0.00002   2.06895
   R26        2.07518   0.00007   0.00007   0.00019   0.00026   2.07543
   R27        2.38262  -0.00019  -0.00078  -0.00077  -0.00156   2.38106
   R28        2.56647  -0.00020   0.00059   0.00051   0.00108   2.56755
   R29        4.35740   0.00025   0.02251   0.02497   0.04748   4.40488
   R30        2.10636   0.00059  -0.00715  -0.00148  -0.00864   2.09773
   R31        2.91881  -0.00002   0.00027  -0.00017   0.00010   2.91890
   R32        2.07158   0.00000  -0.00008   0.00001  -0.00007   2.07151
   R33        2.07051   0.00000  -0.00003   0.00000  -0.00005   2.07046
   R34        2.07380   0.00000   0.00001   0.00001   0.00006   2.07386
   R35        2.84785  -0.00001  -0.00006   0.00005   0.00001   2.84786
   R36        2.07921   0.00000  -0.00010   0.00001  -0.00009   2.07911
   R37        2.08016   0.00000  -0.00002   0.00000  -0.00002   2.08014
   R38        2.61960   0.00003   0.00007   0.00016   0.00025   2.61984
   R39        2.65730  -0.00005  -0.00032  -0.00014  -0.00048   2.65682
   R40        2.65374   0.00006   0.00029   0.00030   0.00062   2.65436
   R41        2.03527   0.00000  -0.00003   0.00000  -0.00002   2.03525
   R42        2.59599  -0.00011  -0.00024  -0.00022  -0.00047   2.59552
   R43        1.91281   0.00002   0.00002   0.00005   0.00007   1.91288
   R44        2.53264   0.00004   0.00037   0.00013   0.00051   2.53315
   R45        2.03884   0.00001   0.00014   0.00012   0.00026   2.03910
   R46        3.93315  -0.00037  -0.00107  -0.00138  -0.00243   3.93072
   R47        2.91619   0.00000   0.00017  -0.00015   0.00001   2.91621
   R48        2.07270   0.00000  -0.00003  -0.00003  -0.00004   2.07266
   R49        2.07249  -0.00001  -0.00010   0.00003  -0.00007   2.07242
   R50        2.07043   0.00000  -0.00001  -0.00005  -0.00007   2.07035
   R51        2.84401   0.00005  -0.00019  -0.00002  -0.00021   2.84380
   R52        2.07874   0.00002   0.00010   0.00007   0.00016   2.07891
   R53        2.07912  -0.00002  -0.00016   0.00004  -0.00012   2.07900
   R54        2.62019   0.00015   0.00000   0.00018   0.00019   2.62038
   R55        2.65545  -0.00015  -0.00015  -0.00029  -0.00045   2.65500
   R56        2.64586   0.00011  -0.00068   0.00027  -0.00040   2.64546
   R57        2.03448   0.00002   0.00014  -0.00007   0.00007   2.03455
   R58        2.59527   0.00008  -0.00017   0.00014  -0.00004   2.59523
   R59        1.91295  -0.00001   0.00001   0.00001   0.00002   1.91297
   R60        2.52766  -0.00009   0.00070  -0.00012   0.00059   2.52825
   R61        2.03514  -0.00009  -0.00006  -0.00016  -0.00023   2.03491
   R62        3.78779   0.00016  -0.00254   0.00285   0.00032   3.78810
   R63        1.85616   0.00005  -0.00054  -0.00021  -0.00074   1.85542
   R64        2.52159  -0.00084   0.00599   0.00753   0.01352   2.53512
   R65        3.62757  -0.00022   0.00081  -0.00157  -0.00078   3.62679
   R66        2.38283   0.00001  -0.00001  -0.00020  -0.00018   2.38265
   R67        2.60099  -0.00016   0.00021  -0.00011   0.00013   2.60111
   R68        2.87340   0.00004  -0.00009   0.00015   0.00007   2.87347
   R69        5.99486   0.00052   0.05042   0.04897   0.09938   6.09424
   R70        2.76302  -0.00015  -0.00035  -0.00026  -0.00060   2.76241
   R71        1.91376   0.00001   0.00002   0.00001   0.00004   1.91380
   R72        2.90021   0.00004   0.00027   0.00006   0.00036   2.90058
   R73        2.07085   0.00001  -0.00016  -0.00018  -0.00034   2.07052
   R74        2.07228  -0.00001  -0.00002   0.00010   0.00008   2.07237
   R75        2.41272   0.00039   0.00076   0.00054   0.00129   2.41401
   R76        2.55447  -0.00022  -0.00023  -0.00032  -0.00054   2.55393
   R77        4.23851  -0.00016   0.00719   0.00006   0.00722   4.24573
   R78        1.91746   0.00004   0.00007   0.00007   0.00013   1.91760
   R79        2.78542   0.00008  -0.00019   0.00008  -0.00010   2.78531
   R80        2.07004   0.00001   0.00000   0.00004   0.00004   2.07007
   R81        2.06282  -0.00001   0.00000  -0.00002  -0.00002   2.06281
   R82        2.07106  -0.00004  -0.00011  -0.00007  -0.00018   2.07087
   R83        2.07174   0.00000  -0.00005   0.00003  -0.00001   2.07172
   R84        2.06908  -0.00001   0.00005  -0.00003   0.00001   2.06909
   R85        2.06965   0.00001   0.00001   0.00000   0.00001   2.06965
    A1        1.92469  -0.00004   0.00009  -0.00017  -0.00007   1.92462
    A2        1.93334  -0.00002  -0.00021  -0.00017  -0.00037   1.93297
    A3        1.95151  -0.00002   0.00020  -0.00016   0.00003   1.95154
    A4        1.88880   0.00003   0.00000   0.00021   0.00022   1.88902
    A5        1.87666   0.00004  -0.00012   0.00028   0.00015   1.87681
    A6        1.88667   0.00002   0.00003   0.00004   0.00006   1.88673
    A7        1.98204   0.00010   0.00000   0.00054   0.00056   1.98259
    A8        1.90734  -0.00003  -0.00028   0.00009  -0.00020   1.90714
    A9        1.90861  -0.00004   0.00019  -0.00049  -0.00029   1.90832
   A10        1.88291  -0.00002  -0.00023   0.00036   0.00013   1.88304
   A11        1.92175  -0.00003   0.00029  -0.00044  -0.00015   1.92160
   A12        1.85684   0.00001   0.00001  -0.00009  -0.00008   1.85676
   A13        2.30724   0.00006   0.00000   0.00061   0.00060   2.30784
   A14        2.14546  -0.00003  -0.00003  -0.00032  -0.00033   2.14513
   A15        1.83032  -0.00003   0.00001  -0.00029  -0.00028   1.83004
   A16        1.91892  -0.00004   0.00003  -0.00010  -0.00006   1.91886
   A17        2.23966   0.00011   0.00091   0.00073   0.00164   2.24130
   A18        2.12460  -0.00007  -0.00094  -0.00063  -0.00157   2.12302
   A19        1.89482   0.00004  -0.00008   0.00045   0.00037   1.89519
   A20        2.19185  -0.00003   0.00003  -0.00032  -0.00029   2.19156
   A21        2.19651  -0.00001   0.00005  -0.00013  -0.00008   2.19643
   A22        1.92406  -0.00005   0.00002  -0.00043  -0.00042   1.92364
   A23        2.16083   0.00003   0.00005   0.00033   0.00038   2.16121
   A24        2.19829   0.00002  -0.00007   0.00011   0.00004   2.19833
   A25        1.85664   0.00008   0.00002   0.00038   0.00041   1.85704
   A26        2.22844   0.00029   0.00251   0.00053   0.00301   2.23145
   A27        2.19593  -0.00037  -0.00279  -0.00119  -0.00393   2.19199
   A28        1.94109  -0.00003  -0.00011  -0.00019  -0.00031   1.94078
   A29        1.93541  -0.00003  -0.00018  -0.00014  -0.00033   1.93508
   A30        1.93011   0.00008   0.00009   0.00032   0.00039   1.93050
   A31        1.88911   0.00002   0.00042   0.00010   0.00053   1.88965
   A32        1.88311  -0.00002  -0.00005  -0.00011  -0.00014   1.88296
   A33        1.88299  -0.00002  -0.00017   0.00003  -0.00012   1.88287
   A34        1.97374  -0.00017  -0.00016  -0.00168  -0.00188   1.97186
   A35        1.91422   0.00003  -0.00007   0.00075   0.00068   1.91491
   A36        1.91320   0.00005  -0.00007  -0.00008  -0.00014   1.91306
   A37        1.89279   0.00009  -0.00012   0.00111   0.00099   1.89378
   A38        1.89454   0.00004   0.00012  -0.00027  -0.00014   1.89440
   A39        1.87250  -0.00002   0.00033   0.00028   0.00061   1.87310
   A40        1.93207   0.00012  -0.00035  -0.00011  -0.00050   1.93157
   A41        1.93799   0.00002   0.00049  -0.00004   0.00044   1.93843
   A42        1.90332   0.00004   0.00005   0.00095   0.00102   1.90434
   A43        1.90610  -0.00007   0.00041  -0.00077  -0.00034   1.90575
   A44        1.89084  -0.00006  -0.00003   0.00069   0.00068   1.89151
   A45        1.89250  -0.00005  -0.00059  -0.00071  -0.00131   1.89119
   A46        2.14379  -0.00006   0.00047   0.00066   0.00116   2.14495
   A47        2.01000   0.00003  -0.00057  -0.00077  -0.00136   2.00864
   A48        2.12848   0.00002   0.00001   0.00029   0.00029   2.12877
   A49        1.78217   0.00000  -0.00170  -0.00088  -0.00263   1.77955
   A50        1.90954   0.00003   0.00148   0.00145   0.00294   1.91248
   A51        1.93693   0.00003  -0.00008   0.00007   0.00000   1.93693
   A52        1.92199  -0.00001   0.00000  -0.00011  -0.00009   1.92190
   A53        1.94207   0.00000  -0.00024   0.00004  -0.00021   1.94185
   A54        1.88909  -0.00001   0.00018  -0.00005   0.00015   1.88924
   A55        1.89172  -0.00001   0.00026  -0.00003   0.00021   1.89193
   A56        1.88024   0.00000  -0.00012   0.00008  -0.00004   1.88019
   A57        1.97803  -0.00002  -0.00049   0.00022  -0.00022   1.97781
   A58        1.90054   0.00000   0.00016  -0.00012   0.00001   1.90055
   A59        1.90675   0.00003  -0.00003   0.00008   0.00003   1.90678
   A60        1.90230   0.00001   0.00038  -0.00011   0.00026   1.90256
   A61        1.91524  -0.00002  -0.00008  -0.00009  -0.00018   1.91506
   A62        1.85702   0.00000   0.00011   0.00001   0.00012   1.85714
   A63        2.31808  -0.00003  -0.00120   0.00026  -0.00089   2.31719
   A64        2.13792   0.00000   0.00120  -0.00032   0.00084   2.13876
   A65        1.82701   0.00002   0.00001   0.00006   0.00006   1.82708
   A66        1.91254  -0.00005  -0.00020  -0.00004  -0.00023   1.91231
   A67        2.24864   0.00006   0.00018   0.00019   0.00037   2.24900
   A68        2.12143  -0.00001   0.00005  -0.00022  -0.00018   2.12126
   A69        1.90606   0.00003   0.00042  -0.00002   0.00041   1.90647
   A70        2.18796   0.00000   0.00010   0.00012   0.00021   2.18818
   A71        2.18858  -0.00004  -0.00043  -0.00020  -0.00064   2.18795
   A72        1.90746   0.00001  -0.00034   0.00024  -0.00008   1.90738
   A73        2.19922   0.00002  -0.00002  -0.00021  -0.00025   2.19897
   A74        2.17530  -0.00004   0.00057  -0.00017   0.00038   2.17568
   A75        1.87167  -0.00001   0.00011  -0.00025  -0.00018   1.87149
   A76        2.19616  -0.00025  -0.00308  -0.00092  -0.00402   2.19214
   A77        2.18997   0.00026   0.00063   0.00029   0.00080   2.19076
   A78        1.94166  -0.00001   0.00002  -0.00011  -0.00009   1.94157
   A79        1.94137  -0.00002  -0.00046  -0.00003  -0.00049   1.94088
   A80        1.92511   0.00000   0.00012  -0.00008   0.00005   1.92516
   A81        1.89007   0.00001   0.00040   0.00009   0.00047   1.89055
   A82        1.87712   0.00001   0.00009   0.00019   0.00028   1.87740
   A83        1.88633   0.00000  -0.00015  -0.00005  -0.00020   1.88614
   A84        1.96292   0.00016  -0.00127   0.00026  -0.00100   1.96192
   A85        1.90802  -0.00006  -0.00020  -0.00022  -0.00043   1.90759
   A86        1.90580  -0.00004   0.00026  -0.00001   0.00026   1.90606
   A87        1.91148  -0.00004   0.00038   0.00006   0.00044   1.91192
   A88        1.91607  -0.00005   0.00083  -0.00009   0.00074   1.91681
   A89        1.85649   0.00002   0.00007  -0.00003   0.00004   1.85653
   A90        2.30678   0.00017  -0.00186   0.00029  -0.00155   2.30523
   A91        2.14807  -0.00014   0.00199  -0.00026   0.00171   2.14978
   A92        1.82832  -0.00004  -0.00012  -0.00003  -0.00015   1.82817
   A93        1.91152  -0.00003   0.00017   0.00010   0.00027   1.91179
   A94        2.25487   0.00001  -0.00012  -0.00012  -0.00024   2.25463
   A95        2.11676   0.00002  -0.00007   0.00003  -0.00004   2.11672
   A96        1.90225   0.00008   0.00025  -0.00001   0.00023   1.90248
   A97        2.18963  -0.00001  -0.00013   0.00019   0.00007   2.18970
   A98        2.19120  -0.00006  -0.00013  -0.00017  -0.00030   2.19090
   A99        1.90948  -0.00001  -0.00037   0.00022  -0.00014   1.90935
   A100       2.19850  -0.00005   0.00033  -0.00028   0.00005   2.19854
   A101       2.17513   0.00006   0.00003   0.00008   0.00010   2.17523
   A102       1.87319  -0.00001   0.00007  -0.00028  -0.00022   1.87297
   A103       2.23470  -0.00031   0.00171  -0.00170   0.00002   2.23472
   A104       2.17232   0.00031  -0.00122   0.00199   0.00071   2.17303
   A105       1.74862   0.00018   0.00294   0.00253   0.00555   1.75418
   A106       2.00802  -0.00014  -0.00716  -0.00208  -0.00925   1.99877
   A107       2.27269  -0.00003   0.00510   0.00052   0.00557   2.27825
   A108       2.05047  -0.00025  -0.00692  -0.00622  -0.01315   2.03732
   A109       2.12945  -0.00001   0.00014  -0.00012   0.00006   2.12951
   A110       2.12740  -0.00003   0.00009   0.00003   0.00010   2.12751
   A111       2.02622   0.00004  -0.00024   0.00006  -0.00020   2.02602
   A112       2.04670  -0.00009  -0.00832  -0.00868  -0.01698   2.02972
   A113       2.14266   0.00003   0.00004   0.00028   0.00032   2.14299
   A114       2.07201  -0.00001   0.00003  -0.00023  -0.00024   2.07177
   A115       2.06842  -0.00002   0.00009  -0.00006  -0.00001   2.06841
   A116       1.97984   0.00002  -0.00065   0.00056  -0.00014   1.97969
   A117       1.89686  -0.00009  -0.00015  -0.00072  -0.00088   1.89599
   A118       1.91124   0.00002   0.00024   0.00010   0.00037   1.91161
   A119       1.83228   0.00011   0.00146   0.00103   0.00251   1.83480
   A120       1.94206  -0.00008  -0.00046  -0.00086  -0.00131   1.94075
   A121       1.89815   0.00002  -0.00040  -0.00011  -0.00052   1.89764
   A122       2.10714   0.00004   0.00107   0.00022   0.00122   2.10836
   A123       2.03344  -0.00004  -0.00068  -0.00036  -0.00101   2.03243
   A124       2.14199   0.00000  -0.00024   0.00014  -0.00007   2.14193
   A125       2.04141  -0.00018  -0.00540  -0.00055  -0.00599   2.03542
   A126       2.06363   0.00003  -0.00053   0.00032  -0.00021   2.06342
   A127       2.16149   0.00006   0.00128   0.00005   0.00133   2.16282
   A128       2.04637  -0.00009  -0.00062  -0.00041  -0.00103   2.04534
   A129       1.92152  -0.00007  -0.00076  -0.00032  -0.00109   1.92043
   A130       1.89127   0.00000   0.00056   0.00003   0.00059   1.89185
   A131       1.91471  -0.00005   0.00002  -0.00037  -0.00035   1.91436
   A132       1.91057   0.00002  -0.00012   0.00013   0.00001   1.91058
   A133       1.92140   0.00005  -0.00041   0.00002  -0.00039   1.92100
   A134       1.90403   0.00005   0.00074   0.00052   0.00127   1.90529
   A135       1.90402  -0.00004  -0.00013  -0.00020  -0.00033   1.90369
   A136       1.90485   0.00002   0.00020   0.00006   0.00027   1.90512
   A137       1.97852   0.00003  -0.00003   0.00015   0.00011   1.97863
   A138       1.87333   0.00001  -0.00025   0.00003  -0.00022   1.87311
   A139       1.89547  -0.00001   0.00001  -0.00008  -0.00008   1.89539
   A140       1.90479  -0.00001   0.00018   0.00004   0.00023   1.90502
   A141       1.84426   0.00015   0.00461   0.00321   0.00782   1.85207
   A142       1.60161   0.00007   0.00137   0.00097   0.00237   1.60398
   A143       1.71263  -0.00023  -0.00305  -0.00098  -0.00405   1.70858
   A144       1.74840  -0.00008   0.00294   0.00478   0.00777   1.75617
   A145       1.67106   0.00003  -0.00206  -0.00038  -0.00243   1.66863
   A146       1.55653   0.00015   0.00026   0.00127   0.00155   1.55808
   A147       1.36855  -0.00011  -0.00377  -0.00517  -0.00890   1.35965
   A148       1.38578   0.00010   0.00362   0.00124   0.00487   1.39065
   A149       1.51734  -0.00020  -0.00004  -0.00217  -0.00221   1.51513
   A150       1.57498   0.00005  -0.00209  -0.00112  -0.00317   1.57182
   A151       1.45881   0.00007   0.00113  -0.00013   0.00106   1.45986
   A152       1.33663   0.00000  -0.00457  -0.00328  -0.00788   1.32875
   A153       3.15763   0.00007  -0.00935   0.00480  -0.00456   3.15307
   A154       3.21280   0.00004   0.00084  -0.00196  -0.00108   3.21172
   A155       3.59266   0.00007   0.00755   0.00798   0.01559   3.60825
   A156       3.31424  -0.00016  -0.00168   0.00000  -0.00168   3.31256
   A157       3.35070  -0.00002  -0.00121  -0.00436  -0.00563   3.34507
   A158       2.99108   0.00017   0.00504   0.00189   0.00699   2.99806
   A159       3.07749   0.00014   0.00118   0.00185   0.00298   3.08047
   A160       3.27957   0.00017  -0.00138   0.00162   0.00028   3.27985
    D1        3.11871   0.00000  -0.00104  -0.00116  -0.00220   3.11651
    D2        1.01565  -0.00002  -0.00056  -0.00204  -0.00259   1.01306
    D3       -1.01045   0.00000  -0.00052  -0.00171  -0.00222  -1.01267
    D4        1.02819   0.00000  -0.00097  -0.00120  -0.00219   1.02601
    D5       -1.07486  -0.00002  -0.00049  -0.00208  -0.00258  -1.07745
    D6       -3.10096   0.00000  -0.00045  -0.00175  -0.00221  -3.10317
    D7       -1.07742   0.00000  -0.00100  -0.00103  -0.00203  -1.07945
    D8        3.10271  -0.00001  -0.00052  -0.00191  -0.00243   3.10028
    D9        1.07661   0.00001  -0.00048  -0.00158  -0.00206   1.07455
   D10       -1.99230   0.00004   0.00005   0.00307   0.00313  -1.98917
   D11        1.12686   0.00002  -0.00127   0.00334   0.00209   1.12895
   D12        0.12448   0.00005  -0.00046   0.00379   0.00334   0.12782
   D13       -3.03954   0.00003  -0.00178   0.00406   0.00229  -3.03725
   D14        2.14405   0.00004  -0.00042   0.00365   0.00323   2.14728
   D15       -1.01997   0.00002  -0.00174   0.00392   0.00219  -1.01778
   D16        3.11789   0.00005   0.00024   0.00150   0.00173   3.11963
   D17       -0.02106   0.00001  -0.00138  -0.00047  -0.00186  -0.02292
   D18       -0.00422   0.00007   0.00138   0.00127   0.00264  -0.00158
   D19        3.14001   0.00003  -0.00024  -0.00070  -0.00095   3.13906
   D20       -3.12208  -0.00007  -0.00007  -0.00136  -0.00142  -3.12351
   D21        0.01737  -0.00001   0.00088  -0.00038   0.00050   0.01786
   D22        0.00232  -0.00009  -0.00107  -0.00114  -0.00221   0.00010
   D23       -3.14142  -0.00003  -0.00013  -0.00016  -0.00029   3.14148
   D24        0.00459  -0.00002  -0.00118  -0.00092  -0.00210   0.00249
   D25       -3.06879   0.00004   0.00222   0.00357   0.00580  -3.06299
   D26       -3.13944   0.00002   0.00032   0.00089   0.00121  -3.13823
   D27        0.07038   0.00008   0.00373   0.00539   0.00911   0.07948
   D28        0.00048   0.00009   0.00038   0.00062   0.00100   0.00148
   D29       -3.14031   0.00004   0.00066   0.00000   0.00066  -3.13964
   D30       -3.13896   0.00002  -0.00057  -0.00037  -0.00093  -3.13989
   D31        0.00344  -0.00002  -0.00028  -0.00098  -0.00127   0.00217
   D32       -0.00305  -0.00004   0.00048   0.00018   0.00065  -0.00240
   D33        3.07196  -0.00007  -0.00253  -0.00412  -0.00667   3.06529
   D34        3.13771   0.00000   0.00019   0.00081   0.00100   3.13871
   D35       -0.07046  -0.00002  -0.00282  -0.00350  -0.00633  -0.07679
   D36        1.72406   0.00003  -0.00860  -0.00191  -0.01054   1.71353
   D37       -2.87543   0.00009  -0.01008  -0.00183  -0.01188  -2.88731
   D38        0.12818  -0.00008  -0.00869  -0.00344  -0.01216   0.11603
   D39       -1.35343  -0.00010  -0.00978  -0.00376  -0.01352  -1.36694
   D40       -1.33679   0.00008  -0.00475   0.00334  -0.00145  -1.33823
   D41        0.34690   0.00013  -0.00623   0.00342  -0.00278   0.34412
   D42       -2.93267  -0.00003  -0.00485   0.00180  -0.00306  -2.93573
   D43        1.86890  -0.00006  -0.00594   0.00149  -0.00442   1.86448
   D44        1.09254  -0.00002  -0.00042  -0.00144  -0.00185   1.09069
   D45       -3.07560  -0.00001  -0.00074  -0.00063  -0.00136  -3.07696
   D46       -1.02401   0.00001  -0.00042   0.00011  -0.00031  -1.02432
   D47       -1.01055  -0.00001  -0.00076  -0.00133  -0.00209  -1.01265
   D48        1.10449   0.00000  -0.00108  -0.00052  -0.00160   1.10289
   D49       -3.12711   0.00002  -0.00076   0.00021  -0.00055  -3.12765
   D50       -3.09868  -0.00002  -0.00049  -0.00148  -0.00198  -3.10065
   D51       -0.98363  -0.00001  -0.00081  -0.00067  -0.00149  -0.98512
   D52        1.06796   0.00001  -0.00049   0.00006  -0.00043   1.06753
   D53       -1.05343   0.00000  -0.00483   0.00965   0.00482  -1.04861
   D54        1.06682   0.00001  -0.00422   0.00857   0.00434   1.07116
   D55       -3.13207  -0.00002  -0.00462   0.00827   0.00365  -3.12841
   D56        3.10264   0.00002  -0.00455   0.00902   0.00448   3.10712
   D57       -1.06030   0.00003  -0.00393   0.00795   0.00401  -1.05629
   D58        1.02400   0.00000  -0.00433   0.00765   0.00332   1.02732
   D59        1.07363  -0.00002  -0.00494   0.00824   0.00331   1.07694
   D60       -3.08931  -0.00001  -0.00432   0.00716   0.00283  -3.08648
   D61       -1.00501  -0.00004  -0.00472   0.00686   0.00214  -1.00287
   D62       -0.97094   0.00002   0.01183   0.00345   0.01527  -0.95567
   D63        2.12551   0.00006   0.00971   0.00776   0.01743   2.14294
   D64       -3.10988  -0.00003   0.01117   0.00410   0.01527  -3.09461
   D65       -0.01343   0.00001   0.00905   0.00840   0.01743   0.00400
   D66        1.11522   0.00010   0.01166   0.00498   0.01664   1.13186
   D67       -2.07151   0.00014   0.00954   0.00928   0.01880  -2.05271
   D68        2.98217  -0.00002  -0.00621   0.00050  -0.00576   2.97640
   D69       -0.11127  -0.00007  -0.00393  -0.00406  -0.00803  -0.11930
   D70       -3.00785   0.00009   0.00074   0.00488   0.00563  -3.00222
   D71        0.08904   0.00013  -0.00135   0.00915   0.00779   0.09683
   D72        0.05010   0.00003   0.00653  -0.00047   0.00607   0.05617
   D73       -0.06342  -0.00004   0.00239  -0.00470  -0.00234  -0.06577
   D74        2.22574  -0.00006  -0.00155  -0.00155  -0.00310   2.22264
   D75       -1.04153  -0.00001   0.00024   0.00006   0.00032  -1.04121
   D76        1.07876  -0.00001   0.00051  -0.00002   0.00051   1.07927
   D77        3.10024   0.00001   0.00071  -0.00004   0.00068   3.10092
   D78       -3.13296   0.00000   0.00006   0.00014   0.00019  -3.13277
   D79       -1.01267   0.00000   0.00033   0.00006   0.00038  -1.01228
   D80        1.00881   0.00001   0.00053   0.00004   0.00055   1.00937
   D81        1.06656   0.00000   0.00036   0.00009   0.00044   1.06700
   D82       -3.09633   0.00000   0.00063   0.00001   0.00063  -3.09570
   D83       -1.07485   0.00001   0.00083  -0.00001   0.00080  -1.07404
   D84       -0.21738  -0.00002  -0.00127   0.00039  -0.00090  -0.21827
   D85        2.90127   0.00000  -0.00054   0.00027  -0.00028   2.90099
   D86       -2.33668  -0.00001  -0.00142   0.00047  -0.00095  -2.33763
   D87        0.78196   0.00001  -0.00068   0.00036  -0.00033   0.78163
   D88        1.91933  -0.00001  -0.00172   0.00058  -0.00114   1.91818
   D89       -1.24521   0.00001  -0.00099   0.00046  -0.00052  -1.24573
   D90        3.11791  -0.00005   0.00112  -0.00188  -0.00076   3.11715
   D91        0.01280   0.00000   0.00027   0.00028   0.00054   0.01334
   D92       -0.00367  -0.00007   0.00046  -0.00177  -0.00131  -0.00499
   D93       -3.10878  -0.00001  -0.00039   0.00039  -0.00001  -3.10880
   D94       -3.11691   0.00006  -0.00054   0.00175   0.00122  -3.11569
   D95       -0.01046  -0.00001   0.00189  -0.00112   0.00076  -0.00970
   D96        0.00728   0.00007   0.00000   0.00166   0.00167   0.00896
   D97        3.11373   0.00000   0.00242  -0.00121   0.00122   3.11495
   D98       -0.00128   0.00004  -0.00076   0.00126   0.00049  -0.00079
   D99       -2.91230   0.00004   0.00985   0.00511   0.01493  -2.89738
   D100       3.10696  -0.00001   0.00002  -0.00071  -0.00068   3.10628
   D101       0.19594  -0.00001   0.01064   0.00315   0.01376   0.20970
   D102      -0.00843  -0.00004  -0.00048  -0.00095  -0.00144  -0.00987
   D103       3.08218  -0.00006   0.00373  -0.00402  -0.00031   3.08186
   D104      -3.11487   0.00002  -0.00292   0.00191  -0.00101  -3.11587
   D105      -0.02426   0.00001   0.00129  -0.00116   0.00012  -0.02414
   D106       0.00593   0.00000   0.00075  -0.00017   0.00058   0.00651
   D107       2.91799  -0.00008  -0.01039  -0.00421  -0.01465   2.90334
   D108      -3.08554   0.00001  -0.00336   0.00285  -0.00050  -3.08604
   D109      -0.17348  -0.00007  -0.01450  -0.00119  -0.01574  -0.18921
   D110      -0.44250   0.00008  -0.00130   0.00037  -0.00090  -0.44341
   D111      -2.07371  -0.00001  -0.00270  -0.00091  -0.00359  -2.07730
   D112       1.27161  -0.00011  -0.00424  -0.00020  -0.00446   1.26715
   D113       2.84960  -0.00009  -0.00634  -0.00152  -0.00789   2.84171
   D114       2.97043   0.00013   0.01137   0.00502   0.01640   2.98683
   D115       1.33922   0.00003   0.00997   0.00374   0.01372   1.35294
   D116      -1.59865  -0.00007   0.00843   0.00445   0.01285  -1.58580
   D117      -0.02065  -0.00005   0.00633   0.00313   0.00942  -0.01123
   D118      -1.05872   0.00001  -0.00213   0.00092  -0.00120  -1.05992
   D119       3.09725  -0.00001  -0.00162   0.00082  -0.00079   3.09646
   D120       1.07277   0.00002  -0.00174   0.00098  -0.00074   1.07202
   D121       1.05003   0.00001  -0.00192   0.00094  -0.00099   1.04904
   D122      -1.07718  -0.00001  -0.00141   0.00084  -0.00058  -1.07776
   D123      -3.10167   0.00002  -0.00153   0.00100  -0.00054  -3.10220
   D124      -3.14026   0.00000  -0.00233   0.00081  -0.00152   3.14140
   D125       1.01571  -0.00002  -0.00182   0.00071  -0.00111   1.01460
   D126      -1.00877   0.00001  -0.00194   0.00087  -0.00107  -1.00984
   D127       0.35070   0.00000  -0.01543  -0.01291  -0.02833   0.32236
   D128      -2.79806  -0.00005  -0.01225  -0.01359  -0.02583  -2.82389
   D129       2.47594   0.00000  -0.01628  -0.01297  -0.02925   2.44670
   D130      -0.67281  -0.00004  -0.01310  -0.01365  -0.02675  -0.69955
   D131      -1.77497  -0.00002  -0.01550  -0.01302  -0.02851  -1.80348
   D132       1.35946  -0.00007  -0.01232  -0.01370  -0.02601   1.33345
   D133       3.13916   0.00004   0.00316   0.00102   0.00418  -3.13985
   D134       0.00544   0.00002   0.00574   0.00084   0.00659   0.01203
   D135       0.00377   0.00008   0.00039   0.00161   0.00201   0.00578
   D136      -3.12995   0.00006   0.00298   0.00144   0.00442  -3.12553
   D137      -3.14147   0.00000  -0.00228  -0.00072  -0.00300   3.13872
   D138       0.01526  -0.00002  -0.00161  -0.00143  -0.00304   0.01221
   D139      -0.00536  -0.00003   0.00015  -0.00124  -0.00109  -0.00645
   D140      -3.13182  -0.00005   0.00082  -0.00195  -0.00113  -3.13295
   D141      -0.00081  -0.00009  -0.00081  -0.00142  -0.00223  -0.00304
   D142       3.06007  -0.00004   0.00618  -0.00115   0.00503   3.06510
   D143       3.13364  -0.00008  -0.00315  -0.00126  -0.00441   3.12923
   D144      -0.08867  -0.00003   0.00383  -0.00099   0.00285  -0.08582
   D145       0.00511  -0.00002  -0.00067   0.00041  -0.00026   0.00485
   D146      -3.12331  -0.00002  -0.00016  -0.00111  -0.00126  -3.12458
   D147       3.13155   0.00000  -0.00133   0.00112  -0.00021   3.13134
   D148       0.00313   0.00000  -0.00082  -0.00040  -0.00122   0.00191
   D149      -0.00264   0.00007   0.00089   0.00060   0.00150  -0.00114
   D150      -3.06714   0.00005  -0.00597   0.00056  -0.00540  -3.07254
   D151       3.12599   0.00006   0.00040   0.00210   0.00249   3.12849
   D152       0.06150   0.00005  -0.00646   0.00205  -0.00441   0.05709
   D153      -1.42407  -0.00012   0.00035   0.00451   0.00487  -1.41920
   D154       0.42496   0.00004   0.00503   0.00782   0.01285   0.43781
   D155       1.76962  -0.00006   0.00214   0.00277   0.00493   1.77455
   D156       3.11205  -0.00003  -0.00254  -0.00019  -0.00275   3.10930
   D157       1.62403  -0.00008   0.00854   0.00468   0.01323   1.63727
   D158      -2.81012   0.00008   0.01322   0.00800   0.02122  -2.78890
   D159      -1.46547  -0.00002   0.01033   0.00295   0.01330  -1.45217
   D160      -0.12304   0.00001   0.00565  -0.00001   0.00562  -0.11742
   D161       0.03586  -0.00003  -0.00117  -0.00044  -0.00156   0.03430
   D162      -2.47590  -0.00004  -0.00489  -0.00186  -0.00666  -2.48255
   D163       1.85031   0.00013  -0.00389   0.00425   0.00034   1.85065
   D164       0.00530  -0.00004  -0.00848   0.00086  -0.00768  -0.00238
   D165      -1.36317   0.00007  -0.00478   0.00600   0.00117  -1.36199
   D166      -2.69781   0.00007  -0.00048   0.00917   0.00871  -2.68910
   D167      -0.42924   0.00004  -0.00546   0.00196  -0.00350  -0.43274
   D168      -2.27425  -0.00013  -0.01005  -0.00144  -0.01151  -2.28576
   D169       2.64047  -0.00003  -0.00635   0.00370  -0.00267   2.63780
   D170       1.30583  -0.00002  -0.00205   0.00688   0.00487   1.31070
   D171       0.86331   0.00001   0.00156   0.00216   0.00365   0.86696
   D172      -2.29506  -0.00003   0.00142  -0.00026   0.00109  -2.29398
   D173       0.04233  -0.00005  -0.00377  -0.00161  -0.00543   0.03691
   D174      -3.11390  -0.00004   0.00505  -0.00156   0.00346  -3.11044
   D175      -3.08340  -0.00001  -0.00363   0.00067  -0.00301  -3.08641
   D176       0.04355   0.00000   0.00519   0.00072   0.00588   0.04944
   D177      -1.14728   0.00002   0.00054   0.00151   0.00205  -1.14522
   D178       0.89461   0.00001   0.00028   0.00147   0.00175   0.89636
   D179       3.02152   0.00003   0.00065   0.00167   0.00231   3.02384
   D180       1.97847  -0.00003   0.00040  -0.00077  -0.00036   1.97811
   D181      -2.26283  -0.00003   0.00015  -0.00081  -0.00066  -2.26349
   D182      -0.13591  -0.00001   0.00051  -0.00061  -0.00010  -0.13601
   D183       3.10344  -0.00008  -0.00113  -0.00501  -0.00620   3.09724
   D184       1.38983  -0.00011   0.00103  -0.00545  -0.00443   1.38540
   D185      -1.62437   0.00006  -0.00045  -0.00353  -0.00400  -1.62838
   D186      -0.16973   0.00013   0.00106  -0.00350  -0.00238  -0.17211
   D187      -1.66402  -0.00007  -0.00588  -0.00708  -0.01296  -1.67698
   D188       0.36685   0.00002  -0.00456  -0.00594  -0.01050   0.35635
   D189       2.43816   0.00000  -0.00499  -0.00645  -0.01143   2.42673
   D190       1.49219  -0.00008  -0.01468  -0.00713  -0.02184   1.47035
   D191      -2.76013   0.00001  -0.01336  -0.00599  -0.01937  -2.77950
   D192      -0.68882  -0.00001  -0.01379  -0.00650  -0.02030  -0.70912
   D193       0.80069   0.00001  -0.00095  -0.00028  -0.00125   0.79943
   D194      -2.37755  -0.00003   0.00347  -0.00014   0.00332  -2.37422
   D195      -1.26782   0.00003  -0.00135  -0.00036  -0.00172  -1.26953
   D196       1.83713   0.00000   0.00308  -0.00022   0.00286   1.83999
   D197       2.96503  -0.00001  -0.00149  -0.00039  -0.00190   2.96313
   D198      -0.21321  -0.00005   0.00294  -0.00025   0.00268  -0.21053
   D199       1.18195   0.00005   0.00891   0.00679   0.01570   1.19765
   D200      -1.92066   0.00009   0.00421   0.00665   0.01084  -1.90982
   D201      -0.00002  -0.00002  -0.00508  -0.00114  -0.00622  -0.00624
   D202      -2.97305  -0.00001  -0.00601  -0.00080  -0.00681  -2.97986
   D203       3.10413  -0.00006  -0.00052  -0.00100  -0.00152   3.10261
   D204       0.13110  -0.00005  -0.00145  -0.00065  -0.00210   0.12899
   D205       2.04914  -0.00012  -0.00773  -0.00192  -0.00959   2.03955
   D206      -2.64150  -0.00009  -0.00642  -0.00155  -0.00798  -2.64948
   D207       0.35369   0.00009  -0.00453  -0.00047  -0.00494   0.34875
   D208      -1.24827   0.00006  -0.00265   0.00026  -0.00234  -1.25061
   D209      -2.30047   0.00000  -0.00397  -0.00152  -0.00549  -2.30596
   D210      -0.21145  -0.00001  -0.00423  -0.00154  -0.00576  -0.21721
   D211       1.86566   0.00002  -0.00298  -0.00110  -0.00409   1.86157
   D212       1.00814   0.00000  -0.00490  -0.00124  -0.00614   1.00200
   D213       3.09716  -0.00002  -0.00515  -0.00126  -0.00641   3.09075
   D214      -1.10892   0.00002  -0.00391  -0.00083  -0.00473  -1.11365
         Item               Value     Threshold  Converged?
 Maximum Force            0.000839     0.000450     NO 
 RMS     Force            0.000094     0.000300     YES
 Maximum Displacement     0.128118     0.001800     NO 
 RMS     Displacement     0.024906     0.001200     NO 
 Predicted change in Energy=-5.598327D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.542465   -3.036224   -2.733195
      2          6           0       -3.795660   -1.785151   -3.269291
      3          6           0       -2.446254   -1.573963   -2.639860
      4          6           0       -1.948976   -0.577531   -1.811299
      5          7           0       -1.380680   -2.473222   -2.800685
      6          6           0       -0.302119   -2.007435   -2.085265
      7          7           0       -0.615181   -0.858570   -1.471082
      8          6           0       -5.364140   -0.408025    0.112829
      9          6           0       -5.864329    0.820354    0.903250
     10          6           0       -5.105690    2.123850    0.540525
     11          6           0       -3.622786    1.980836    0.835459
     12          8           0       -3.179168    1.644952    1.965942
     13          8           0       -2.801380    2.191150   -0.226188
     14          6           0       -2.510555   -3.010198    3.961280
     15          6           0       -1.111819   -2.638268    4.500768
     16          6           0       -0.281685   -1.855052    3.516610
     17          6           0       -0.425745   -1.591867    2.163104
     18          7           0        0.892458   -1.177035    3.888511
     19          6           0        1.408534   -0.531019    2.791785
     20          7           0        0.628394   -0.771536    1.728566
     21          6           0        4.169975   -4.690800   -0.615264
     22          6           0        4.816532   -3.448851   -1.264079
     23          6           0        3.921126   -2.240640   -1.208167
     24          6           0        2.815883   -1.938421   -0.427213
     25          7           0        4.098077   -1.114002   -2.028720
     26          6           0        3.122230   -0.192109   -1.739094
     27          7           0        2.333205   -0.669839   -0.769989
     28          1           0       -5.526706   -3.123636   -3.208190
     29          1           0       -4.689743   -2.965786   -1.649629
     30          1           0       -3.990269   -3.962379   -2.943106
     31          1           0       -4.400473   -0.892709   -3.075994
     32          1           0       -3.695296   -1.861291   -4.362268
     33          1           0       -2.452172    0.303815   -1.446606
     34          1           0       -1.404673   -3.321688   -3.351272
     35          1           0        0.649631   -2.510347   -2.039434
     36          1           0       -4.312368   -0.623914    0.338901
     37          1           0       -5.456687   -0.241425   -0.969403
     38          1           0       -5.953621   -1.298336    0.368477
     39          1           0       -6.934740    0.974629    0.710076
     40          1           0       -5.749545    0.637728    1.978971
     41          1           0       -5.239747    2.376026   -0.516410
     42          1           0       -5.501017    2.950359    1.146164
     43          1           0       -3.083493   -2.111824    3.703765
     44          1           0       -3.070635   -3.568622    4.719500
     45          1           0       -2.437060   -3.642297    3.067176
     46          1           0       -1.230556   -2.046248    5.420494
     47          1           0       -0.577981   -3.556758    4.788991
     48          1           0       -1.211607   -1.900773    1.494568
     49          1           0        1.278066   -1.142722    4.823808
     50          1           0        2.275280    0.111655    2.784062
     51          1           0        3.949863   -4.516145    0.444938
     52          1           0        3.235453   -4.961529   -1.121305
     53          1           0        4.849460   -5.548138   -0.675044
     54          1           0        5.065702   -3.674117   -2.311653
     55          1           0        5.769148   -3.230987   -0.758699
     56          1           0        2.348143   -2.524509    0.345357
     57          1           0        4.820011   -1.005821   -2.730048
     58          1           0        2.993366    0.763945   -2.217544
     59          8           0       -0.618162    1.481632    0.598184
     60          1           0       -0.920236    1.291063    1.512766
     61          1           0       -1.759953    1.924734    0.050768
     62          6           0        3.617169    2.665710    1.045669
     63          8           0        2.978668    1.754982    1.639486
     64          7           0        2.980650    3.669562    0.351594
     65          6           0        1.524999    3.785891    0.285065
     66          6           0        0.919364    3.154916   -0.976305
     67          8           0        1.288514    1.997216   -1.370390
     68          7           0       -0.037397    3.870876   -1.607580
     69          1           0        1.090569    3.226803    1.121238
     70          1           0        1.236838    4.839853    0.378711
     71          1           0        3.543319    4.360375   -0.129880
     72          1           0       -0.301916    4.768774   -1.215757
     73          6           0       -0.864535    3.346808   -2.709235
     74          1           0       -0.886481    4.064731   -3.536329
     75          1           0       -0.425458    2.408564   -3.053445
     76          1           0       -1.881940    3.157077   -2.348963
     77          6           0        5.135972    2.732699    1.075508
     78          1           0        5.465755    2.930222    2.102212
     79          1           0        5.544317    1.759661    0.783456
     80          1           0        5.549572    3.507078    0.420706
     81         29           0        0.696388    0.257544   -0.077801
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0977326      0.0706328      0.0646832
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5161.0214435566 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33982 LenP2D=  123407.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.42D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999949    0.009828   -0.001530    0.002000 Ang=   1.16 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47946190     A.U. after   17 cycles
            NFock= 17  Conv=0.37D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33982 LenP2D=  123407.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000054595    0.000072361   -0.000055209
      3        6          -0.000073145    0.000035746   -0.000136790
      4        6           0.000056575   -0.000018881    0.000091023
      5        7           0.000058739    0.000046319    0.000029918
      6        6           0.000055560   -0.000021012    0.000037391
      7        7           0.000059634   -0.000315880   -0.000261790
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000055472   -0.000171293   -0.000108965
     10        6          -0.000246724    0.000457266    0.000074330
     11        6           0.000302079   -0.000343729    0.000030968
     12        8          -0.000133799    0.000032570   -0.000036300
     13        8          -0.000813635   -0.000068671   -0.000032381
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000014953    0.000045723   -0.000001527
     16        6          -0.000116371    0.000066595    0.000207858
     17        6          -0.000058867   -0.000006769   -0.000118923
     18        7           0.000035466   -0.000022384   -0.000009837
     19        6           0.000129767    0.000183840    0.000075754
     20        7           0.000117783   -0.000408895    0.000018434
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000004669   -0.000020872    0.000046609
     23        6          -0.000160111    0.000114684   -0.000120481
     24        6          -0.000139525    0.000265510   -0.000165825
     25        7           0.000070927    0.000105430    0.000136685
     26        6          -0.000176098    0.000189909   -0.000066739
     27        7           0.000297350   -0.000972731    0.000354132
     28        1          -0.000005713   -0.000035548    0.000003877
     29        1           0.000006280    0.000009339    0.000028243
     30        1           0.000003759   -0.000052352   -0.000023701
     31        1           0.000008719   -0.000030904    0.000037061
     32        1           0.000024280    0.000019790    0.000025467
     33        1          -0.000027628   -0.000053698    0.000087550
     34        1          -0.000011837    0.000003604    0.000021734
     35        1          -0.000000380   -0.000034302    0.000040380
     36        1           0.000009395   -0.000004328   -0.000023903
     37        1          -0.000004391    0.000005649    0.000018130
     38        1           0.000028230    0.000020336    0.000027138
     39        1           0.000015043    0.000029417   -0.000005459
     40        1          -0.000021834    0.000044298    0.000016299
     41        1           0.000022214   -0.000070807    0.000014978
     42        1           0.000057776   -0.000125495    0.000022760
     43        1          -0.000028298   -0.000000938    0.000010114
     44        1          -0.000015704   -0.000003850   -0.000011877
     45        1          -0.000022014   -0.000012131   -0.000004397
     46        1           0.000007107   -0.000025238   -0.000012367
     47        1           0.000007395   -0.000006177   -0.000006212
     48        1          -0.000019448   -0.000031406    0.000006279
     49        1          -0.000017433   -0.000027647   -0.000013402
     50        1          -0.000050582   -0.000065877   -0.000047640
     51        1          -0.000013526    0.000012094   -0.000002088
     52        1          -0.000010951    0.000016367   -0.000008075
     53        1           0.000009938   -0.000005953    0.000005453
     54        1          -0.000019390   -0.000019105    0.000008216
     55        1           0.000011697   -0.000027232   -0.000020107
     56        1           0.000004996   -0.000000090    0.000010019
     57        1          -0.000005232   -0.000034511   -0.000022255
     58        1           0.000049830   -0.000002661   -0.000033497
     59        8          -0.000876013    0.000093401    0.000653830
     60        1           0.000239991   -0.000121547   -0.000299159
     61        1           0.001586083    0.000416918   -0.000411131
     62        6          -0.000102901   -0.000161909   -0.000021033
     63        8           0.000261183   -0.000059484   -0.000281825
     64        7          -0.000009061    0.000174236    0.000102425
     65        6          -0.000032815    0.000125736    0.000017417
     66        6           0.000079870   -0.000379859    0.000396169
     67        8          -0.000002665    0.000296724   -0.000364889
     68        7           0.000143293    0.000048802   -0.000223357
     69        1           0.000055197   -0.000019631   -0.000077239
     70        1           0.000004671   -0.000017146    0.000020388
     71        1          -0.000010316   -0.000025683   -0.000087490
     72        1          -0.000048823    0.000015162    0.000009926
     73        6          -0.000121174    0.000019014    0.000133226
     74        1           0.000043915   -0.000006446    0.000015495
     75        1          -0.000011585    0.000027011   -0.000047602
     76        1           0.000027656    0.000012233    0.000016243
     77        6           0.000030412    0.000065129    0.000044441
     78        1          -0.000024886   -0.000012263   -0.000009265
     79        1          -0.000000136   -0.000012421    0.000005580
     80        1           0.000009822   -0.000001222    0.000001618
     81       29          -0.000663554    0.000719256    0.000234585
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001586083 RMS     0.000197139

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000951048 RMS     0.000090563
 Search for a local minimum.
 Step number  20 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   20
 DE= -4.12D-05 DEPred=-5.60D-05 R= 7.36D-01
 TightC=F SS=  1.41D+00  RLast= 1.66D-01 DXNew= 3.0321D+00 4.9851D-01
 Trust test= 7.36D-01 RLast= 1.66D-01 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00168   0.00230   0.00230   0.00231   0.00231
     Eigenvalues ---    0.00322   0.00329   0.00435   0.00475   0.00525
     Eigenvalues ---    0.00528   0.00557   0.00707   0.00740   0.00772
     Eigenvalues ---    0.00819   0.01010   0.01226   0.01295   0.01339
     Eigenvalues ---    0.01366   0.01388   0.01397   0.01468   0.01570
     Eigenvalues ---    0.01588   0.01666   0.01750   0.01807   0.01824
     Eigenvalues ---    0.01834   0.01933   0.01954   0.01965   0.02111
     Eigenvalues ---    0.02127   0.02191   0.02218   0.02252   0.02271
     Eigenvalues ---    0.02288   0.02387   0.02556   0.02689   0.02761
     Eigenvalues ---    0.02909   0.03194   0.03427   0.03585   0.03688
     Eigenvalues ---    0.03751   0.04032   0.04073   0.04350   0.04671
     Eigenvalues ---    0.04872   0.05003   0.05160   0.05231   0.05356
     Eigenvalues ---    0.05368   0.05380   0.05401   0.05404   0.05416
     Eigenvalues ---    0.05489   0.05510   0.05516   0.05526   0.05542
     Eigenvalues ---    0.05912   0.06311   0.06877   0.06974   0.07302
     Eigenvalues ---    0.07398   0.07477   0.07605   0.07646   0.07868
     Eigenvalues ---    0.08307   0.08760   0.09029   0.09112   0.09331
     Eigenvalues ---    0.09478   0.09545   0.09761   0.10082   0.10416
     Eigenvalues ---    0.11167   0.11743   0.12159   0.12511   0.12848
     Eigenvalues ---    0.12918   0.12988   0.13021   0.13658   0.14013
     Eigenvalues ---    0.15120   0.15862   0.15928   0.15956   0.15980
     Eigenvalues ---    0.15988   0.15991   0.15997   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16003   0.16006   0.16006   0.16009
     Eigenvalues ---    0.16012   0.16028   0.16041   0.16052   0.16219
     Eigenvalues ---    0.16376   0.17032   0.18232   0.19803   0.21230
     Eigenvalues ---    0.21452   0.21498   0.21880   0.22181   0.22289
     Eigenvalues ---    0.22628   0.22756   0.22910   0.23018   0.23458
     Eigenvalues ---    0.23500   0.24350   0.24627   0.24810   0.24943
     Eigenvalues ---    0.25092   0.25215   0.25578   0.26615   0.27312
     Eigenvalues ---    0.27746   0.28090   0.28118   0.28185   0.28275
     Eigenvalues ---    0.29500   0.30549   0.31430   0.31525   0.31684
     Eigenvalues ---    0.33486   0.33594   0.33632   0.33645   0.33691
     Eigenvalues ---    0.33738   0.33752   0.33761   0.33771   0.33809
     Eigenvalues ---    0.33859   0.33976   0.33980   0.34025   0.34043
     Eigenvalues ---    0.34056   0.34074   0.34078   0.34096   0.34103
     Eigenvalues ---    0.34126   0.34164   0.34173   0.34179   0.34220
     Eigenvalues ---    0.34230   0.34252   0.34264   0.34283   0.34442
     Eigenvalues ---    0.34611   0.35098   0.35271   0.35957   0.36302
     Eigenvalues ---    0.36307   0.36337   0.36342   0.36368   0.39042
     Eigenvalues ---    0.39440   0.39796   0.42387   0.42588   0.42693
     Eigenvalues ---    0.45120   0.45161   0.45270   0.45493   0.45594
     Eigenvalues ---    0.45606   0.45700   0.45867   0.48737   0.48870
     Eigenvalues ---    0.48997   0.49246   0.49286   0.54837   0.54973
     Eigenvalues ---    0.55117   0.55683   0.55795   0.71461   0.71819
     Eigenvalues ---    0.747561000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-9.23427929D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.03874    0.14082   -0.11587   -0.19599    0.13230
 Iteration  1 RMS(Cart)=  0.00928437 RMS(Int)=  0.00001623
 Iteration  2 RMS(Cart)=  0.00004275 RMS(Int)=  0.00000624
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000624
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00007   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977  -0.00006   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00004   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00007   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844  -0.00001   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733  -0.00009   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473  -0.00007   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831  -0.00003   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00001   0.00001   0.00000   0.00000  -5.63746
   X21        8.85533  -0.00010  -0.00001   0.00000   0.00000   8.85533
   Y21        7.56519   0.00004   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93383   0.00002   0.00014   0.00002   0.00016   2.93399
    R2        2.07181   0.00001   0.00000   0.00001   0.00000   2.07181
    R3        2.07075  -0.00003   0.00002  -0.00006  -0.00005   2.07071
    R4        2.07590  -0.00004   0.00000  -0.00008  -0.00008   2.07583
    R5        2.84194  -0.00002   0.00007  -0.00014  -0.00007   2.84187
    R6        2.06976   0.00000   0.00002   0.00000   0.00003   2.06978
    R7        2.07910   0.00002   0.00000   0.00004   0.00004   2.07914
    R8        2.62303  -0.00003   0.00017   0.00000   0.00016   2.62319
    R9        2.65234   0.00003  -0.00002   0.00000  -0.00002   2.65232
   R10        2.65487   0.00002  -0.00005   0.00001  -0.00004   2.65484
   R11        2.03791   0.00000  -0.00004   0.00000  -0.00004   2.03787
   R12        2.59937  -0.00001   0.00006  -0.00017  -0.00011   2.59926
   R13        1.91191   0.00002   0.00000   0.00003   0.00004   1.91195
   R14        2.53190   0.00007   0.00000   0.00012   0.00011   2.53201
   R15        2.03604  -0.00001   0.00000  -0.00004  -0.00004   2.03600
   R16        4.18614  -0.00027   0.00508  -0.00388   0.00121   4.18735
   R17        2.91770   0.00008   0.00005   0.00017   0.00022   2.91792
   R18        2.07349   0.00001  -0.00003   0.00004   0.00001   2.07350
   R19        2.07659   0.00001   0.00000   0.00002   0.00002   2.07661
   R20        2.07483   0.00001   0.00000   0.00001   0.00001   2.07484
   R21        2.93133  -0.00006  -0.00016  -0.00017  -0.00033   2.93100
   R22        2.07603  -0.00002  -0.00002  -0.00004  -0.00006   2.07597
   R23        2.07328   0.00000  -0.00005   0.00000  -0.00005   2.07323
   R24        2.86992   0.00017   0.00017   0.00034   0.00051   2.87043
   R25        2.06895   0.00004   0.00004   0.00009   0.00012   2.06907
   R26        2.07543   0.00002   0.00008   0.00005   0.00013   2.07556
   R27        2.38106   0.00002   0.00013  -0.00039  -0.00025   2.38081
   R28        2.56755  -0.00020  -0.00037   0.00026  -0.00011   2.56743
   R29        4.40488   0.00009  -0.00086   0.01416   0.01330   4.41817
   R30        2.09773   0.00074   0.00380  -0.00173   0.00207   2.09980
   R31        2.91890  -0.00001   0.00003  -0.00007  -0.00004   2.91887
   R32        2.07151   0.00002  -0.00003   0.00004   0.00002   2.07153
   R33        2.07046   0.00001  -0.00001   0.00003   0.00001   2.07046
   R34        2.07386  -0.00001   0.00001  -0.00002  -0.00001   2.07385
   R35        2.84786   0.00002   0.00002   0.00001   0.00003   2.84789
   R36        2.07911   0.00002  -0.00003   0.00004   0.00001   2.07912
   R37        2.08014   0.00000   0.00000  -0.00001  -0.00001   2.08013
   R38        2.61984  -0.00008   0.00007  -0.00013  -0.00006   2.61978
   R39        2.65682   0.00007  -0.00011   0.00009  -0.00002   2.65680
   R40        2.65436   0.00009   0.00014   0.00023   0.00037   2.65473
   R41        2.03525   0.00001  -0.00001   0.00003   0.00002   2.03526
   R42        2.59552  -0.00002  -0.00015  -0.00003  -0.00019   2.59534
   R43        1.91288   0.00000   0.00001   0.00000   0.00002   1.91289
   R44        2.53315  -0.00002   0.00010   0.00006   0.00016   2.53331
   R45        2.03910   0.00001   0.00002   0.00009   0.00011   2.03921
   R46        3.93072  -0.00026  -0.00124  -0.00117  -0.00241   3.92831
   R47        2.91621  -0.00004   0.00008  -0.00014  -0.00006   2.91614
   R48        2.07266   0.00001   0.00000   0.00001   0.00001   2.07267
   R49        2.07242   0.00001  -0.00003   0.00003   0.00000   2.07242
   R50        2.07035   0.00000   0.00000  -0.00001  -0.00002   2.07034
   R51        2.84380   0.00001  -0.00001  -0.00011  -0.00011   2.84369
   R52        2.07891   0.00000   0.00002   0.00002   0.00005   2.07895
   R53        2.07900   0.00002  -0.00007   0.00009   0.00002   2.07902
   R54        2.62038  -0.00001   0.00011  -0.00009   0.00002   2.62041
   R55        2.65500   0.00002  -0.00015   0.00005  -0.00011   2.65489
   R56        2.64546   0.00023  -0.00012   0.00032   0.00021   2.64567
   R57        2.03455  -0.00001   0.00002  -0.00001   0.00001   2.03456
   R58        2.59523   0.00003   0.00002   0.00008   0.00009   2.59532
   R59        1.91297   0.00000   0.00000   0.00000   0.00000   1.91297
   R60        2.52825  -0.00026   0.00008  -0.00027  -0.00019   2.52806
   R61        2.03491  -0.00001  -0.00007  -0.00001  -0.00008   2.03483
   R62        3.78810  -0.00004  -0.00010   0.00061   0.00050   3.78861
   R63        1.85542   0.00015   0.00000  -0.00005  -0.00006   1.85536
   R64        2.53512  -0.00095  -0.00338   0.00279  -0.00059   2.53452
   R65        3.62679  -0.00022   0.00001  -0.00036  -0.00035   3.62644
   R66        2.38265   0.00000   0.00006  -0.00003   0.00002   2.38267
   R67        2.60111  -0.00010  -0.00018   0.00009  -0.00011   2.60101
   R68        2.87347   0.00001  -0.00002   0.00001  -0.00001   2.87346
   R69        6.09424   0.00033  -0.00409   0.03108   0.02699   6.12123
   R70        2.76241  -0.00006  -0.00008  -0.00008  -0.00016   2.76225
   R71        1.91380   0.00000   0.00000   0.00000   0.00001   1.91380
   R72        2.90058   0.00001   0.00008   0.00004   0.00012   2.90069
   R73        2.07052   0.00001  -0.00003  -0.00004  -0.00007   2.07045
   R74        2.07237   0.00001  -0.00004   0.00007   0.00003   2.07240
   R75        2.41401  -0.00006   0.00035  -0.00004   0.00031   2.41431
   R76        2.55393  -0.00012  -0.00020  -0.00015  -0.00035   2.55358
   R77        4.24573  -0.00017   0.00123  -0.00075   0.00049   4.24622
   R78        1.91760   0.00000   0.00003   0.00001   0.00004   1.91764
   R79        2.78531   0.00014   0.00003   0.00027   0.00031   2.78562
   R80        2.07007   0.00001   0.00002   0.00001   0.00002   2.07010
   R81        2.06281  -0.00001  -0.00001  -0.00003  -0.00004   2.06276
   R82        2.07087  -0.00002  -0.00006  -0.00004  -0.00010   2.07077
   R83        2.07172   0.00000   0.00000   0.00000   0.00000   2.07172
   R84        2.06909  -0.00001   0.00000  -0.00001  -0.00001   2.06908
   R85        2.06965   0.00000   0.00000   0.00001   0.00001   2.06967
    A1        1.92462  -0.00004  -0.00006  -0.00018  -0.00024   1.92438
    A2        1.93297   0.00003  -0.00007   0.00016   0.00010   1.93307
    A3        1.95154  -0.00004  -0.00002  -0.00022  -0.00025   1.95130
    A4        1.88902   0.00001   0.00006   0.00008   0.00014   1.88917
    A5        1.87681   0.00004   0.00006   0.00018   0.00023   1.87705
    A6        1.88673   0.00000   0.00004  -0.00001   0.00003   1.88676
    A7        1.98259   0.00012   0.00024   0.00013   0.00038   1.98297
    A8        1.90714  -0.00004  -0.00004   0.00023   0.00018   1.90732
    A9        1.90832  -0.00001  -0.00013  -0.00017  -0.00030   1.90802
   A10        1.88304  -0.00003  -0.00001   0.00021   0.00019   1.88323
   A11        1.92160  -0.00005  -0.00005  -0.00034  -0.00038   1.92121
   A12        1.85676   0.00001  -0.00003  -0.00006  -0.00009   1.85668
   A13        2.30784  -0.00001   0.00013   0.00031   0.00044   2.30828
   A14        2.14513  -0.00002  -0.00010  -0.00044  -0.00054   2.14460
   A15        1.83004   0.00004  -0.00003   0.00016   0.00013   1.83017
   A16        1.91886   0.00000   0.00000  -0.00015  -0.00014   1.91871
   A17        2.24130  -0.00006   0.00031  -0.00005   0.00026   2.24156
   A18        2.12302   0.00007  -0.00031   0.00020  -0.00011   2.12291
   A19        1.89519  -0.00003   0.00000  -0.00010  -0.00010   1.89510
   A20        2.19156   0.00000  -0.00004  -0.00003  -0.00008   2.19148
   A21        2.19643   0.00003   0.00004   0.00013   0.00017   2.19660
   A22        1.92364   0.00002   0.00002   0.00006   0.00008   1.92372
   A23        2.16121  -0.00003   0.00000  -0.00005  -0.00005   2.16116
   A24        2.19833   0.00000  -0.00002  -0.00001  -0.00003   2.19830
   A25        1.85704  -0.00003   0.00001   0.00001   0.00002   1.85706
   A26        2.23145   0.00021   0.00132   0.00100   0.00230   2.23375
   A27        2.19199  -0.00018  -0.00145  -0.00110  -0.00254   2.18945
   A28        1.94078  -0.00005  -0.00013  -0.00028  -0.00041   1.94036
   A29        1.93508   0.00001  -0.00008   0.00006  -0.00002   1.93506
   A30        1.93050   0.00007   0.00020   0.00031   0.00051   1.93101
   A31        1.88965   0.00001   0.00010   0.00003   0.00013   1.88978
   A32        1.88296  -0.00002  -0.00003  -0.00008  -0.00011   1.88285
   A33        1.88287  -0.00003  -0.00006  -0.00004  -0.00010   1.88277
   A34        1.97186  -0.00006  -0.00044  -0.00017  -0.00061   1.97125
   A35        1.91491  -0.00002  -0.00002  -0.00030  -0.00031   1.91459
   A36        1.91306   0.00002   0.00003   0.00008   0.00011   1.91318
   A37        1.89378   0.00003   0.00021   0.00008   0.00029   1.89407
   A38        1.89440   0.00005   0.00011   0.00040   0.00051   1.89491
   A39        1.87310  -0.00002   0.00014  -0.00009   0.00004   1.87314
   A40        1.93157   0.00012   0.00013   0.00033   0.00046   1.93203
   A41        1.93843  -0.00003   0.00015   0.00020   0.00035   1.93878
   A42        1.90434   0.00010   0.00034   0.00067   0.00102   1.90536
   A43        1.90575  -0.00004  -0.00007  -0.00019  -0.00026   1.90550
   A44        1.89151  -0.00012  -0.00011  -0.00055  -0.00066   1.89086
   A45        1.89119  -0.00003  -0.00047  -0.00050  -0.00097   1.89022
   A46        2.14495  -0.00003  -0.00029   0.00011  -0.00018   2.14477
   A47        2.00864   0.00000   0.00008  -0.00035  -0.00028   2.00836
   A48        2.12877   0.00003   0.00017   0.00014   0.00033   2.12910
   A49        1.77955  -0.00007   0.00006  -0.00098  -0.00091   1.77863
   A50        1.91248   0.00007  -0.00059   0.00145   0.00088   1.91336
   A51        1.93693   0.00003   0.00005   0.00006   0.00011   1.93704
   A52        1.92190   0.00000  -0.00001  -0.00005  -0.00005   1.92184
   A53        1.94185   0.00003  -0.00006   0.00015   0.00009   1.94194
   A54        1.88924  -0.00002   0.00003  -0.00014  -0.00011   1.88914
   A55        1.89193  -0.00003   0.00001  -0.00005  -0.00005   1.89188
   A56        1.88019   0.00000  -0.00002   0.00002   0.00001   1.88020
   A57        1.97781   0.00008   0.00004   0.00018   0.00022   1.97803
   A58        1.90055  -0.00001   0.00003  -0.00001   0.00001   1.90056
   A59        1.90678  -0.00002  -0.00002   0.00006   0.00004   1.90683
   A60        1.90256  -0.00004   0.00007  -0.00028  -0.00020   1.90236
   A61        1.91506  -0.00003  -0.00015   0.00005  -0.00010   1.91496
   A62        1.85714   0.00001   0.00003  -0.00001   0.00002   1.85716
   A63        2.31719   0.00017  -0.00012   0.00041   0.00028   2.31746
   A64        2.13876  -0.00013   0.00012  -0.00029  -0.00016   2.13860
   A65        1.82708  -0.00004   0.00001  -0.00012  -0.00012   1.82696
   A66        1.91231   0.00003  -0.00008   0.00010   0.00003   1.91234
   A67        2.24900   0.00001   0.00013   0.00004   0.00017   2.24918
   A68        2.12126  -0.00003  -0.00006  -0.00009  -0.00015   2.12110
   A69        1.90647   0.00004   0.00012   0.00018   0.00030   1.90677
   A70        2.18818  -0.00001   0.00002  -0.00002   0.00000   2.18818
   A71        2.18795  -0.00002  -0.00013  -0.00015  -0.00028   2.18766
   A72        1.90738  -0.00002  -0.00003  -0.00009  -0.00012   1.90726
   A73        2.19897   0.00000  -0.00006  -0.00012  -0.00017   2.19879
   A74        2.17568   0.00002   0.00014   0.00014   0.00028   2.17596
   A75        1.87149  -0.00001  -0.00002  -0.00005  -0.00007   1.87141
   A76        2.19214  -0.00014  -0.00079  -0.00076  -0.00156   2.19058
   A77        2.19076   0.00016   0.00036   0.00061   0.00097   2.19173
   A78        1.94157   0.00002   0.00004   0.00007   0.00011   1.94167
   A79        1.94088   0.00003  -0.00016   0.00012  -0.00003   1.94085
   A80        1.92516  -0.00002   0.00005  -0.00016  -0.00011   1.92505
   A81        1.89055  -0.00002   0.00006  -0.00002   0.00003   1.89058
   A82        1.87740   0.00000   0.00002   0.00005   0.00007   1.87747
   A83        1.88614   0.00000  -0.00001  -0.00007  -0.00007   1.88606
   A84        1.96192   0.00020  -0.00010   0.00018   0.00008   1.96200
   A85        1.90759  -0.00002  -0.00007  -0.00001  -0.00008   1.90751
   A86        1.90606  -0.00006   0.00001   0.00007   0.00007   1.90613
   A87        1.91192  -0.00008   0.00003  -0.00018  -0.00016   1.91176
   A88        1.91681  -0.00008   0.00016  -0.00012   0.00004   1.91685
   A89        1.85653   0.00003  -0.00002   0.00006   0.00004   1.85657
   A90        2.30523   0.00030  -0.00022   0.00042   0.00020   2.30543
   A91        2.14978  -0.00030   0.00025  -0.00046  -0.00022   2.14957
   A92        1.82817   0.00000  -0.00003   0.00005   0.00002   1.82819
   A93        1.91179  -0.00012  -0.00001  -0.00013  -0.00014   1.91165
   A94        2.25463   0.00005  -0.00001   0.00001   0.00000   2.25464
   A95        2.11672   0.00007   0.00002   0.00010   0.00012   2.11684
   A96        1.90248   0.00004   0.00010   0.00001   0.00011   1.90259
   A97        2.18970   0.00001  -0.00001   0.00014   0.00013   2.18983
   A98        2.19090  -0.00005  -0.00009  -0.00014  -0.00023   2.19067
   A99        1.90935  -0.00002  -0.00011  -0.00002  -0.00012   1.90922
   A100       2.19854  -0.00001  -0.00003  -0.00003  -0.00006   2.19848
   A101       2.17523   0.00004   0.00015   0.00005   0.00019   2.17542
   A102       1.87297   0.00011   0.00005   0.00009   0.00014   1.87311
   A103       2.23472  -0.00049  -0.00001  -0.00188  -0.00189   2.23284
   A104       2.17303   0.00038   0.00004   0.00162   0.00165   2.17468
   A105       1.75418   0.00005   0.00019   0.00202   0.00220   1.75638
   A106       1.99877   0.00006  -0.00022  -0.00015  -0.00036   1.99840
   A107       2.27825  -0.00005   0.00080   0.00132   0.00211   2.28037
   A108       2.03732  -0.00007  -0.00002  -0.00396  -0.00400   2.03332
   A109       2.12951   0.00013   0.00000   0.00037   0.00037   2.12988
   A110       2.12751  -0.00011  -0.00006  -0.00025  -0.00031   2.12720
   A111       2.02602  -0.00002   0.00006  -0.00011  -0.00005   2.02597
   A112       2.02972  -0.00014   0.00106  -0.00517  -0.00413   2.02559
   A113       2.14299   0.00013   0.00000   0.00053   0.00054   2.14353
   A114       2.07177  -0.00006   0.00000  -0.00031  -0.00031   2.07146
   A115       2.06841  -0.00007   0.00001  -0.00023  -0.00022   2.06819
   A116       1.97969  -0.00001   0.00005  -0.00027  -0.00020   1.97949
   A117       1.89599  -0.00004   0.00002  -0.00040  -0.00038   1.89560
   A118       1.91161  -0.00002  -0.00011   0.00006  -0.00007   1.91154
   A119       1.83480   0.00006   0.00027   0.00101   0.00127   1.83607
   A120       1.94075   0.00000  -0.00020  -0.00028  -0.00049   1.94026
   A121       1.89764   0.00000  -0.00001  -0.00008  -0.00008   1.89755
   A122       2.10836  -0.00009   0.00029  -0.00037  -0.00008   2.10828
   A123       2.03243   0.00014  -0.00021   0.00036   0.00014   2.03257
   A124       2.14193  -0.00005  -0.00003  -0.00001  -0.00005   2.14187
   A125       2.03542   0.00030  -0.00091   0.00077  -0.00016   2.03527
   A126       2.06342   0.00010  -0.00006   0.00039   0.00032   2.06374
   A127       2.16282  -0.00013   0.00037  -0.00033   0.00004   2.16286
   A128       2.04534   0.00003  -0.00031  -0.00002  -0.00033   2.04502
   A129       1.92043  -0.00001  -0.00019  -0.00013  -0.00032   1.92012
   A130       1.89185  -0.00005   0.00012  -0.00025  -0.00013   1.89172
   A131       1.91436   0.00003  -0.00025   0.00028   0.00003   1.91439
   A132       1.91058   0.00002   0.00002   0.00005   0.00007   1.91065
   A133       1.92100   0.00003   0.00002   0.00011   0.00013   1.92113
   A134       1.90529  -0.00002   0.00028  -0.00007   0.00021   1.90551
   A135       1.90369  -0.00004  -0.00010  -0.00020  -0.00030   1.90339
   A136       1.90512   0.00001   0.00011   0.00005   0.00016   1.90528
   A137       1.97863   0.00001  -0.00001   0.00007   0.00006   1.97869
   A138       1.87311   0.00002   0.00000   0.00007   0.00007   1.87318
   A139       1.89539   0.00000  -0.00005   0.00001  -0.00004   1.89535
   A140       1.90502  -0.00001   0.00005   0.00000   0.00004   1.90506
   A141       1.85207   0.00008   0.00083   0.00216   0.00298   1.85505
   A142       1.60398   0.00001  -0.00052   0.00011  -0.00040   1.60358
   A143       1.70858   0.00002  -0.00186   0.00117  -0.00070   1.70788
   A144       1.75617  -0.00004  -0.00166   0.00300   0.00135   1.75753
   A145       1.66863   0.00007  -0.00007  -0.00025  -0.00031   1.66832
   A146       1.55808  -0.00003   0.00117   0.00002   0.00121   1.55929
   A147       1.35965  -0.00003   0.00059  -0.00287  -0.00226   1.35738
   A148       1.39065  -0.00003   0.00157   0.00041   0.00197   1.39262
   A149       1.51513  -0.00017  -0.00070  -0.00180  -0.00247   1.51266
   A150       1.57182  -0.00001   0.00055  -0.00163  -0.00107   1.57075
   A151       1.45986   0.00011   0.00064   0.00056   0.00123   1.46109
   A152       1.32875  -0.00003  -0.00009  -0.00257  -0.00263   1.32612
   A153       3.15307  -0.00004  -0.00149  -0.00378  -0.00527   3.14780
   A154       3.21172   0.00005   0.00142  -0.00071   0.00071   3.21243
   A155       3.60825   0.00005  -0.00083   0.00516   0.00433   3.61258
   A156       3.31256   0.00003  -0.00238   0.00127  -0.00110   3.31146
   A157       3.34507   0.00004   0.00032   0.00026   0.00056   3.34563
   A158       2.99806  -0.00002   0.00126   0.00035   0.00162   2.99968
   A159       3.08047   0.00009   0.00098   0.00183   0.00281   3.08328
   A160       3.27985   0.00007   0.00066   0.00059   0.00126   3.28111
    D1        3.11651   0.00001  -0.00061   0.00051  -0.00009   3.11642
    D2        1.01306  -0.00001  -0.00073   0.00001  -0.00072   1.01234
    D3       -1.01267   0.00001  -0.00059   0.00004  -0.00055  -1.01322
    D4        1.02601   0.00000  -0.00060   0.00043  -0.00018   1.02583
    D5       -1.07745  -0.00001  -0.00072  -0.00008  -0.00080  -1.07825
    D6       -3.10317   0.00000  -0.00058  -0.00005  -0.00064  -3.10381
    D7       -1.07945   0.00000  -0.00059   0.00047  -0.00012  -1.07957
    D8        3.10028  -0.00001  -0.00071  -0.00003  -0.00074   3.09954
    D9        1.07455   0.00001  -0.00058   0.00000  -0.00057   1.07398
   D10       -1.98917   0.00003   0.00032   0.00055   0.00088  -1.98829
   D11        1.12895   0.00007   0.00044   0.00258   0.00302   1.13197
   D12        0.12782   0.00004   0.00042   0.00106   0.00149   0.12931
   D13       -3.03725   0.00008   0.00054   0.00309   0.00363  -3.03362
   D14        2.14728   0.00000   0.00035   0.00093   0.00129   2.14857
   D15       -1.01778   0.00004   0.00047   0.00296   0.00343  -1.01435
   D16        3.11963  -0.00003   0.00060  -0.00088  -0.00029   3.11934
   D17       -0.02292   0.00001  -0.00005   0.00032   0.00027  -0.02265
   D18       -0.00158  -0.00007   0.00050  -0.00264  -0.00214  -0.00372
   D19        3.13906  -0.00002  -0.00015  -0.00144  -0.00158   3.13748
   D20       -3.12351  -0.00002  -0.00036   0.00026  -0.00011  -3.12361
   D21        0.01786   0.00000  -0.00019   0.00002  -0.00017   0.01770
   D22        0.00010   0.00001  -0.00027   0.00181   0.00154   0.00165
   D23        3.14148   0.00003  -0.00010   0.00158   0.00148  -3.14023
   D24        0.00249   0.00010  -0.00054   0.00250   0.00196   0.00444
   D25       -3.06299   0.00012   0.00137   0.00377   0.00515  -3.05783
   D26       -3.13823   0.00006   0.00006   0.00139   0.00145  -3.13678
   D27        0.07948   0.00008   0.00197   0.00266   0.00464   0.08412
   D28        0.00148   0.00005  -0.00006  -0.00032  -0.00038   0.00110
   D29       -3.13964   0.00001  -0.00008  -0.00029  -0.00037  -3.14001
   D30       -3.13989   0.00003  -0.00023  -0.00009  -0.00032  -3.14021
   D31        0.00217  -0.00001  -0.00026  -0.00005  -0.00031   0.00186
   D32       -0.00240  -0.00009   0.00036  -0.00130  -0.00095  -0.00335
   D33        3.06529  -0.00008  -0.00136  -0.00242  -0.00377   3.06152
   D34        3.13871  -0.00005   0.00039  -0.00134  -0.00096   3.13775
   D35       -0.07679  -0.00004  -0.00133  -0.00246  -0.00378  -0.08057
   D36        1.71353   0.00002  -0.00129  -0.00335  -0.00464   1.70889
   D37       -2.88731   0.00010  -0.00145  -0.00344  -0.00489  -2.89220
   D38        0.11603   0.00003  -0.00211  -0.00403  -0.00615   0.10988
   D39       -1.36694  -0.00008  -0.00227  -0.00518  -0.00745  -1.37439
   D40       -1.33823   0.00003   0.00088  -0.00192  -0.00104  -1.33927
   D41        0.34412   0.00011   0.00072  -0.00201  -0.00129   0.34283
   D42       -2.93573   0.00004   0.00006  -0.00260  -0.00254  -2.93827
   D43        1.86448  -0.00007  -0.00010  -0.00375  -0.00385   1.86064
   D44        1.09069   0.00001  -0.00049  -0.00070  -0.00118   1.08951
   D45       -3.07696   0.00000  -0.00053  -0.00092  -0.00144  -3.07841
   D46       -1.02432  -0.00002  -0.00035  -0.00116  -0.00151  -1.02583
   D47       -1.01265   0.00002  -0.00047  -0.00059  -0.00106  -1.01371
   D48        1.10289   0.00001  -0.00051  -0.00081  -0.00132   1.10157
   D49       -3.12765  -0.00001  -0.00034  -0.00105  -0.00139  -3.12904
   D50       -3.10065   0.00001  -0.00048  -0.00078  -0.00126  -3.10191
   D51       -0.98512   0.00000  -0.00052  -0.00100  -0.00152  -0.98664
   D52        1.06753  -0.00003  -0.00034  -0.00124  -0.00158   1.06594
   D53       -1.04861  -0.00005  -0.00191  -0.00499  -0.00690  -1.05550
   D54        1.07116  -0.00004  -0.00180  -0.00487  -0.00667   1.06449
   D55       -3.12841  -0.00004  -0.00207  -0.00494  -0.00701  -3.13542
   D56        3.10712  -0.00001  -0.00175  -0.00456  -0.00630   3.10082
   D57       -1.05629   0.00000  -0.00164  -0.00444  -0.00608  -1.06237
   D58        1.02732   0.00001  -0.00191  -0.00451  -0.00641   1.02090
   D59        1.07694  -0.00003  -0.00208  -0.00471  -0.00679   1.07015
   D60       -3.08648  -0.00002  -0.00197  -0.00459  -0.00656  -3.09304
   D61       -1.00287  -0.00002  -0.00224  -0.00466  -0.00690  -1.00977
   D62       -0.95567  -0.00002   0.00509   0.00138   0.00647  -0.94921
   D63        2.14294  -0.00009   0.00410  -0.00096   0.00314   2.14608
   D64       -3.09461  -0.00003   0.00485   0.00104   0.00590  -3.08871
   D65        0.00400  -0.00010   0.00387  -0.00130   0.00257   0.00658
   D66        1.13186   0.00009   0.00551   0.00206   0.00758   1.13944
   D67       -2.05271   0.00003   0.00453  -0.00028   0.00425  -2.04846
   D68        2.97640  -0.00011  -0.00197  -0.00417  -0.00614   2.97027
   D69       -0.11930  -0.00004  -0.00092  -0.00166  -0.00257  -0.12187
   D70       -3.00222   0.00010   0.00117   0.00257   0.00374  -2.99848
   D71        0.09683   0.00003   0.00018   0.00025   0.00044   0.09727
   D72        0.05617  -0.00002   0.00095  -0.00081   0.00014   0.05631
   D73       -0.06577  -0.00006   0.00008  -0.00261  -0.00254  -0.06831
   D74        2.22264   0.00002   0.00035   0.00046   0.00080   2.22345
   D75       -1.04121   0.00000   0.00011   0.00035   0.00046  -1.04075
   D76        1.07927  -0.00001   0.00025   0.00011   0.00036   1.07963
   D77        3.10092  -0.00001   0.00029   0.00012   0.00041   3.10134
   D78       -3.13277   0.00001   0.00005   0.00052   0.00056  -3.13221
   D79       -1.01228   0.00000   0.00019   0.00027   0.00046  -1.01182
   D80        1.00937   0.00000   0.00023   0.00028   0.00051   1.00988
   D81        1.06700   0.00001   0.00011   0.00042   0.00054   1.06754
   D82       -3.09570   0.00000   0.00025   0.00018   0.00043  -3.09526
   D83       -1.07404  -0.00001   0.00029   0.00019   0.00048  -1.07356
   D84       -0.21827   0.00001  -0.00025   0.00080   0.00055  -0.21772
   D85        2.90099   0.00000   0.00012  -0.00011   0.00001   2.90100
   D86       -2.33763   0.00000  -0.00036   0.00090   0.00054  -2.33710
   D87        0.78163  -0.00001   0.00001  -0.00002  -0.00001   0.78162
   D88        1.91818   0.00002  -0.00036   0.00104   0.00069   1.91887
   D89       -1.24573   0.00001   0.00001   0.00013   0.00014  -1.24559
   D90        3.11715   0.00003   0.00034   0.00120   0.00155   3.11870
   D91        0.01334   0.00000   0.00045  -0.00034   0.00010   0.01344
   D92       -0.00499   0.00004   0.00002   0.00201   0.00202  -0.00296
   D93       -3.10880   0.00000   0.00012   0.00046   0.00057  -3.10822
   D94       -3.11569  -0.00003  -0.00020  -0.00108  -0.00129  -3.11698
   D95       -0.00970  -0.00003   0.00001  -0.00065  -0.00064  -0.01034
   D96        0.00896  -0.00003   0.00008  -0.00177  -0.00169   0.00726
   D97        3.11495  -0.00003   0.00029  -0.00134  -0.00105   3.11390
   D98       -0.00079  -0.00003  -0.00011  -0.00154  -0.00164  -0.00243
   D99       -2.89738  -0.00008   0.00174  -0.00080   0.00092  -2.89645
   D100       3.10628   0.00000  -0.00019  -0.00012  -0.00031   3.10597
   D101       0.20970  -0.00005   0.00166   0.00061   0.00225   0.21195
   D102      -0.00987   0.00001  -0.00015   0.00089   0.00074  -0.00913
   D103       3.08186  -0.00003   0.00090  -0.00052   0.00038   3.08224
   D104      -3.11587   0.00002  -0.00036   0.00045   0.00009  -3.11579
   D105      -0.02414  -0.00003   0.00069  -0.00096  -0.00027  -0.02441
   D106       0.00651   0.00001   0.00015   0.00038   0.00053   0.00704
   D107       2.90334   0.00001  -0.00188  -0.00060  -0.00249   2.90085
   D108      -3.08604   0.00005  -0.00087   0.00178   0.00091  -3.08514
   D109      -0.18921   0.00005  -0.00290   0.00080  -0.00211  -0.19133
   D110      -0.44341   0.00000  -0.00061  -0.00543  -0.00604  -0.44944
   D111      -2.07730  -0.00004  -0.00015  -0.00572  -0.00587  -2.08318
   D112       1.26715   0.00002  -0.00220  -0.00415  -0.00633   1.26082
   D113       2.84171   0.00002  -0.00187  -0.00578  -0.00765   2.83406
   D114       2.98683  -0.00003   0.00165  -0.00443  -0.00277   2.98406
   D115       1.35294  -0.00007   0.00211  -0.00471  -0.00261   1.35032
   D116      -1.58580  -0.00001   0.00006  -0.00314  -0.00307  -1.58887
   D117      -0.01123  -0.00001   0.00039  -0.00478  -0.00439  -0.01563
   D118      -1.05992   0.00001  -0.00018  -0.00057  -0.00074  -1.06067
   D119       3.09646  -0.00001  -0.00010  -0.00045  -0.00054   3.09592
   D120       1.07202   0.00000  -0.00004  -0.00055  -0.00058   1.07144
   D121       1.04904   0.00001  -0.00019  -0.00046  -0.00065   1.04839
   D122      -1.07776  -0.00001  -0.00011  -0.00034  -0.00045  -1.07822
   D123      -3.10220   0.00000  -0.00005  -0.00044  -0.00049  -3.10269
   D124       3.14140   0.00001  -0.00027  -0.00057  -0.00084   3.14056
   D125       1.01460  -0.00001  -0.00018  -0.00045  -0.00064   1.01396
   D126      -1.00984   0.00000  -0.00012  -0.00055  -0.00068  -1.01051
   D127       0.32236  -0.00002   0.00020  -0.00885  -0.00865   0.31371
   D128      -2.82389  -0.00005   0.00046  -0.00741  -0.00695  -2.83084
   D129       2.44670   0.00002   0.00006  -0.00887  -0.00881   2.43789
   D130      -0.69955   0.00000   0.00032  -0.00743  -0.00711  -0.70666
   D131      -1.80348  -0.00003   0.00014  -0.00897  -0.00883  -1.81232
   D132       1.33345  -0.00005   0.00041  -0.00754  -0.00713   1.32632
   D133      -3.13985  -0.00007   0.00045  -0.00103  -0.00058  -3.14042
   D134       0.01203  -0.00002   0.00122   0.00024   0.00146   0.01349
   D135       0.00578  -0.00004   0.00022  -0.00227  -0.00205   0.00373
   D136      -3.12553   0.00000   0.00099  -0.00100  -0.00001  -3.12554
   D137       3.13872   0.00007  -0.00031   0.00072   0.00042   3.13914
   D138       0.01221   0.00001  -0.00057  -0.00046  -0.00103   0.01118
   D139      -0.00645   0.00005  -0.00010   0.00183   0.00173  -0.00472
   D140      -3.13295  -0.00001  -0.00037   0.00064   0.00027  -3.13268
   D141      -0.00304   0.00003  -0.00027   0.00191   0.00164  -0.00139
   D142       3.06510   0.00004   0.00085  -0.00054   0.00031   3.06541
   D143       3.12923  -0.00001  -0.00096   0.00076  -0.00020   3.12902
   D144      -0.08582   0.00000   0.00016  -0.00170  -0.00153  -0.08735
   D145       0.00485  -0.00003  -0.00006  -0.00071  -0.00078   0.00407
   D146      -3.12458  -0.00004  -0.00041  -0.00088  -0.00130  -3.12587
   D147       3.13134   0.00002   0.00020   0.00048   0.00068   3.13202
   D148       0.00191   0.00001  -0.00014   0.00031   0.00016   0.00207
   D149      -0.00114   0.00001   0.00020  -0.00071  -0.00051  -0.00166
   D150      -3.07254   0.00004  -0.00086   0.00181   0.00094  -3.07159
   D151       3.12849   0.00001   0.00054  -0.00055  -0.00001   3.12848
   D152       0.05709   0.00005  -0.00052   0.00198   0.00145   0.05854
   D153      -1.41920  -0.00008  -0.00264  -0.00166  -0.00430  -1.42350
   D154       0.43781   0.00001  -0.00187   0.00051  -0.00137   0.43645
   D155       1.77455  -0.00004  -0.00101  -0.00232  -0.00334   1.77121
   D156       3.10930  -0.00004  -0.00100  -0.00463  -0.00562   3.10368
   D157       1.63727  -0.00009  -0.00134  -0.00460  -0.00594   1.63133
   D158      -2.78890   0.00000  -0.00057  -0.00243  -0.00300  -2.79191
   D159      -1.45217  -0.00005   0.00029  -0.00526  -0.00498  -1.45715
   D160      -0.11742  -0.00005   0.00030  -0.00757  -0.00726  -0.12468
   D161       0.03430   0.00008   0.00007   0.00347   0.00353   0.03783
   D162      -2.48255   0.00004  -0.00109  -0.00040  -0.00150  -2.48405
   D163       1.85065   0.00014  -0.00136   0.00600   0.00464   1.85528
   D164      -0.00238   0.00006  -0.00231   0.00379   0.00148  -0.00090
   D165      -1.36199   0.00009  -0.00292   0.00663   0.00372  -1.35827
   D166      -2.68910   0.00011  -0.00278   0.00901   0.00622  -2.68288
   D167      -0.43274   0.00001  -0.00247   0.00066  -0.00181  -0.43455
   D168      -2.28576  -0.00007  -0.00342  -0.00155  -0.00497  -2.29073
   D169       2.63780  -0.00004  -0.00403   0.00129  -0.00272   2.63508
   D170       1.31070  -0.00002  -0.00389   0.00367  -0.00023   1.31047
   D171       0.86696  -0.00008  -0.00005  -0.00018  -0.00021   0.86675
   D172      -2.29398  -0.00003  -0.00015   0.00064   0.00052  -2.29346
   D173       0.03691   0.00004   0.00013  -0.00091  -0.00075   0.03615
   D174      -3.11044   0.00002   0.00163  -0.00139   0.00026  -3.11018
   D175      -3.08641  -0.00001   0.00023  -0.00168  -0.00144  -3.08784
   D176       0.04944  -0.00003   0.00173  -0.00216  -0.00042   0.04901
   D177      -1.14522  -0.00003  -0.00014  -0.00048  -0.00062  -1.14584
   D178       0.89636  -0.00003  -0.00013  -0.00048  -0.00061   0.89575
   D179       3.02384  -0.00002   0.00000  -0.00040  -0.00039   3.02344
   D180       1.97811   0.00002  -0.00023   0.00031   0.00007   1.97819
   D181      -2.26349   0.00002  -0.00023   0.00031   0.00008  -2.26341
   D182      -0.13601   0.00003  -0.00009   0.00039   0.00030  -0.13572
   D183       3.09724  -0.00006  -0.00114  -0.00150  -0.00263   3.09460
   D184       1.38540  -0.00015  -0.00057  -0.00175  -0.00231   1.38308
   D185      -1.62838  -0.00009  -0.00003  -0.00114  -0.00117  -1.62955
   D186      -0.17211   0.00002   0.00052  -0.00023   0.00029  -0.17183
   D187      -1.67698   0.00000   0.00134  -0.00439  -0.00305  -1.68002
   D188       0.35635   0.00005   0.00172  -0.00356  -0.00183   0.35452
   D189       2.42673   0.00002   0.00166  -0.00386  -0.00220   2.42453
   D190       1.47035   0.00002  -0.00016  -0.00391  -0.00406   1.46630
   D191      -2.77950   0.00007   0.00022  -0.00308  -0.00285  -2.78235
   D192      -0.70912   0.00004   0.00016  -0.00338  -0.00321  -0.71234
   D193       0.79943   0.00007  -0.00160   0.00209   0.00051   0.79995
   D194      -2.37422  -0.00001  -0.00039   0.00134   0.00095  -2.37327
   D195      -1.26953   0.00008  -0.00182   0.00208   0.00027  -1.26926
   D196       1.83999   0.00000  -0.00062   0.00133   0.00071   1.84071
   D197       2.96313   0.00005  -0.00187   0.00173  -0.00012   2.96301
   D198      -0.21053  -0.00003  -0.00066   0.00098   0.00032  -0.21021
   D199       1.19765  -0.00006   0.00087   0.00314   0.00402   1.20167
   D200      -1.90982   0.00002  -0.00041   0.00394   0.00355  -1.90627
   D201      -0.00624   0.00004  -0.00146   0.00019  -0.00126  -0.00750
   D202      -2.97986   0.00004  -0.00141  -0.00008  -0.00149  -2.98134
   D203       3.10261  -0.00004  -0.00022  -0.00059  -0.00081   3.10180
   D204       0.12899  -0.00004  -0.00017  -0.00086  -0.00103   0.12796
   D205       2.03955  -0.00005  -0.00157  -0.00162  -0.00319   2.03636
   D206      -2.64948  -0.00007  -0.00211  -0.00200  -0.00413  -2.65361
   D207       0.34875  -0.00009   0.00007  -0.00264  -0.00257   0.34617
   D208      -1.25061  -0.00006  -0.00035  -0.00111  -0.00147  -1.25208
   D209      -2.30596   0.00004   0.00030   0.00133   0.00163  -2.30433
   D210      -0.21721   0.00003   0.00029   0.00117   0.00145  -0.21576
   D211       1.86157   0.00000   0.00056   0.00110   0.00165   1.86322
   D212       1.00200   0.00004   0.00033   0.00102   0.00135   1.00335
   D213       3.09075   0.00003   0.00032   0.00086   0.00117   3.09193
   D214      -1.11365  -0.00001   0.00059   0.00079   0.00138  -1.11227
         Item               Value     Threshold  Converged?
 Maximum Force            0.000951     0.000450     NO 
 RMS     Force            0.000091     0.000300     YES
 Maximum Displacement     0.038524     0.001800     NO 
 RMS     Displacement     0.009290     0.001200     NO 
 Predicted change in Energy=-1.642780D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.547925   -3.050518   -2.712150
      2          6           0       -3.804747   -1.800546   -3.256047
      3          6           0       -2.453949   -1.583670   -2.631638
      4          6           0       -1.955933   -0.583009   -1.808490
      5          7           0       -1.386426   -2.480197   -2.794689
      6          6           0       -0.306658   -2.009862   -2.084192
      7          7           0       -0.620593   -0.860402   -1.471437
      8          6           0       -5.366192   -0.403731    0.117584
      9          6           0       -5.863395    0.829555    0.902458
     10          6           0       -5.105222    2.130028    0.528823
     11          6           0       -3.622488    1.991907    0.828291
     12          8           0       -3.181300    1.661141    1.961082
     13          8           0       -2.799301    2.196758   -0.232968
     14          6           0       -2.511446   -2.982879    3.980647
     15          6           0       -1.109035   -2.615290    4.513473
     16          6           0       -0.278953   -1.839213    3.523608
     17          6           0       -0.426713   -1.579358    2.169892
     18          7           0        0.899556   -1.165333    3.889124
     19          6           0        1.415881   -0.526607    2.788377
     20          7           0        0.631083   -0.767109    1.728479
     21          6           0        4.165027   -4.696446   -0.589587
     22          6           0        4.806532   -3.462338   -1.258002
     23          6           0        3.912942   -2.252648   -1.206848
     24          6           0        2.810046   -1.944145   -0.425011
     25          7           0        4.088387   -1.132032   -2.035829
     26          6           0        3.115325   -0.206369   -1.748635
     27          7           0        2.328989   -0.676455   -0.773760
     28          1           0       -5.533302   -3.141549   -3.184102
     29          1           0       -4.692238   -2.975554   -1.628513
     30          1           0       -3.994567   -3.976496   -2.919556
     31          1           0       -4.410751   -0.908234   -3.065828
     32          1           0       -3.706988   -1.882030   -4.348895
     33          1           0       -2.459545    0.298645   -1.445187
     34          1           0       -1.410137   -3.329826   -3.343526
     35          1           0        0.646583   -2.510097   -2.040646
     36          1           0       -4.313351   -0.617497    0.340710
     37          1           0       -5.463409   -0.243940   -0.965274
     38          1           0       -5.953893   -1.292922    0.381129
     39          1           0       -6.934332    0.982859    0.711618
     40          1           0       -5.745341    0.653277    1.978854
     41          1           0       -5.237101    2.372239   -0.530779
     42          1           0       -5.502057    2.962783    1.124965
     43          1           0       -3.081300   -2.082951    3.721676
     44          1           0       -3.071255   -3.535640    4.743211
     45          1           0       -2.444283   -3.618878    3.088821
     46          1           0       -1.221610   -2.019430    5.431499
     47          1           0       -0.578163   -3.535097    4.802955
     48          1           0       -1.216523   -1.886205    1.505055
     49          1           0        1.288324   -1.129221    4.823054
     50          1           0        2.286041    0.111457    2.775753
     51          1           0        3.955800   -4.510387    0.470881
     52          1           0        3.225160   -4.971285   -1.083369
     53          1           0        4.842842   -5.555238   -0.647259
     54          1           0        5.045323   -3.699286   -2.305442
     55          1           0        5.764203   -3.239997   -0.764235
     56          1           0        2.344039   -2.524431    0.352980
     57          1           0        4.808277   -1.029303   -2.740071
     58          1           0        2.986931    0.746996   -2.232451
     59          8           0       -0.617086    1.483381    0.592904
     60          1           0       -0.916373    1.297477    1.509326
     61          1           0       -1.757209    1.930630    0.046153
     62          6           0        3.625934    2.668748    1.039435
     63          8           0        2.988392    1.762089    1.640491
     64          7           0        2.988754    3.668304    0.339899
     65          6           0        1.533198    3.785064    0.273926
     66          6           0        0.926734    3.150211   -0.985171
     67          8           0        1.295002    1.990729   -1.375348
     68          7           0       -0.029147    3.864737   -1.619004
     69          1           0        1.099499    3.229804    1.112977
     70          1           0        1.245686    4.839571    0.363514
     71          1           0        3.551206    4.355359   -0.147183
     72          1           0       -0.293732    4.763915   -1.230114
     73          6           0       -0.855733    3.338036   -2.720035
     74          1           0       -0.875208    4.053280   -3.549525
     75          1           0       -0.417503    2.398003   -3.060345
     76          1           0       -1.873890    3.151231   -2.360526
     77          6           0        5.144851    2.734666    1.065381
     78          1           0        5.476812    2.938925    2.090061
     79          1           0        5.551892    1.759386    0.779072
     80          1           0        5.557661    3.504343    0.404554
     81         29           0        0.694807    0.255257   -0.080389
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0976766      0.0705947      0.0646497
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5159.8109748153 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33975 LenP2D=  123381.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.42D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.002053   -0.000443    0.000694 Ang=   0.25 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47947935     A.U. after   16 cycles
            NFock= 16  Conv=0.25D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33975 LenP2D=  123381.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000015175    0.000023510   -0.000011964
      3        6          -0.000036653   -0.000142873    0.000001329
      4        6          -0.000015199    0.000206477   -0.000011137
      5        7           0.000021965    0.000086294   -0.000076519
      6        6           0.000068775    0.000001667    0.000026268
      7        7           0.000252944   -0.000384846   -0.000179068
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000041562   -0.000149874    0.000021696
     10        6          -0.000180162    0.000183277   -0.000070814
     11        6           0.000253541    0.000070724    0.000415650
     12        8          -0.000036859   -0.000051229   -0.000192145
     13        8          -0.000365346   -0.000196908   -0.000182403
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000001281   -0.000003819   -0.000020296
     16        6          -0.000228288   -0.000086965    0.000162094
     17        6           0.000108466    0.000092094    0.000001595
     18        7           0.000191494    0.000083697   -0.000039089
     19        6           0.000110784    0.000166040    0.000137130
     20        7          -0.000102258   -0.000423392   -0.000154322
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000003604   -0.000008351    0.000061993
     23        6          -0.000304682    0.000193709    0.000032777
     24        6           0.000079233    0.000172912   -0.000325271
     25        7           0.000124849   -0.000037532    0.000051908
     26        6          -0.000107240    0.000203964   -0.000035940
     27        7           0.000097435   -0.000723185    0.000312060
     28        1          -0.000002627   -0.000014007   -0.000002394
     29        1          -0.000003261    0.000009501    0.000019840
     30        1           0.000003570   -0.000023377   -0.000016908
     31        1           0.000010938   -0.000001694    0.000027863
     32        1           0.000005291    0.000008439    0.000023948
     33        1          -0.000037938   -0.000059837    0.000029380
     34        1          -0.000011755    0.000011140   -0.000007586
     35        1          -0.000008288   -0.000005960    0.000022907
     36        1           0.000025647    0.000001889   -0.000001123
     37        1           0.000002633   -0.000000256    0.000004731
     38        1           0.000005664    0.000003783    0.000001122
     39        1          -0.000009255    0.000008869   -0.000006147
     40        1          -0.000012627    0.000003764   -0.000005432
     41        1           0.000007910   -0.000030502    0.000011289
     42        1          -0.000005181   -0.000034061   -0.000003404
     43        1          -0.000018568   -0.000002647    0.000005962
     44        1          -0.000011032   -0.000002173   -0.000008088
     45        1          -0.000015016   -0.000012179   -0.000001072
     46        1           0.000000223   -0.000009163   -0.000017722
     47        1           0.000009069   -0.000009425   -0.000000762
     48        1          -0.000013906   -0.000006442    0.000001064
     49        1          -0.000010396   -0.000003362   -0.000007151
     50        1          -0.000100130   -0.000100264   -0.000080701
     51        1          -0.000012947    0.000008295   -0.000002532
     52        1          -0.000010325    0.000013951   -0.000013230
     53        1           0.000008830    0.000000260    0.000001559
     54        1          -0.000002774   -0.000012478    0.000003421
     55        1          -0.000000119   -0.000024765   -0.000022619
     56        1          -0.000005555   -0.000019441    0.000037637
     57        1           0.000012330   -0.000027371   -0.000029939
     58        1           0.000048908   -0.000032093   -0.000053274
     59        8          -0.000950198   -0.000003928    0.000523129
     60        1           0.000179508   -0.000168164   -0.000248027
     61        1           0.001221331    0.000600726   -0.000263738
     62        6          -0.000044267   -0.000001546    0.000078584
     63        8           0.000186936   -0.000072510   -0.000236710
     64        7           0.000015713    0.000087949    0.000114694
     65        6          -0.000034138    0.000087368    0.000005511
     66        6           0.000228214   -0.000127549    0.000386563
     67        8          -0.000126931    0.000160031   -0.000455273
     68        7          -0.000021852   -0.000033707   -0.000129413
     69        1           0.000021163   -0.000007006   -0.000027877
     70        1          -0.000009005   -0.000011539   -0.000007439
     71        1          -0.000008691   -0.000025635   -0.000093494
     72        1          -0.000014523    0.000018423    0.000000974
     73        6          -0.000037490   -0.000022758    0.000065334
     74        1           0.000023108    0.000007699    0.000025978
     75        1          -0.000028591    0.000042622   -0.000044722
     76        1           0.000003183    0.000029418    0.000004041
     77        6           0.000029518    0.000011695   -0.000019903
     78        1           0.000002655   -0.000009091   -0.000009816
     79        1          -0.000018082   -0.000012649    0.000011654
     80        1           0.000011861    0.000002923    0.000004853
     81       29          -0.000568888    0.000555009    0.000512400
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001221331 RMS     0.000171339

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001036825 RMS     0.000077515
 Search for a local minimum.
 Step number  21 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   20
                                                     21
 DE= -1.74D-05 DEPred=-1.64D-05 R= 1.06D+00
 TightC=F SS=  1.41D+00  RLast= 5.62D-02 DXNew= 3.0321D+00 1.6872D-01
 Trust test= 1.06D+00 RLast= 5.62D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1
 ITU=  0
     Eigenvalues ---    0.00150   0.00229   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00325   0.00348   0.00443   0.00472   0.00509
     Eigenvalues ---    0.00527   0.00543   0.00711   0.00738   0.00771
     Eigenvalues ---    0.00804   0.01026   0.01209   0.01290   0.01334
     Eigenvalues ---    0.01368   0.01390   0.01415   0.01468   0.01575
     Eigenvalues ---    0.01613   0.01693   0.01727   0.01818   0.01822
     Eigenvalues ---    0.01843   0.01915   0.01967   0.02005   0.02115
     Eigenvalues ---    0.02151   0.02198   0.02216   0.02242   0.02273
     Eigenvalues ---    0.02290   0.02393   0.02486   0.02656   0.02763
     Eigenvalues ---    0.02977   0.03180   0.03497   0.03612   0.03680
     Eigenvalues ---    0.03913   0.04030   0.04061   0.04338   0.04677
     Eigenvalues ---    0.04842   0.05018   0.05203   0.05255   0.05358
     Eigenvalues ---    0.05370   0.05380   0.05400   0.05403   0.05418
     Eigenvalues ---    0.05486   0.05511   0.05517   0.05532   0.05544
     Eigenvalues ---    0.05819   0.06340   0.06880   0.06971   0.07332
     Eigenvalues ---    0.07404   0.07478   0.07607   0.07699   0.07950
     Eigenvalues ---    0.08292   0.08581   0.09047   0.09116   0.09336
     Eigenvalues ---    0.09475   0.09540   0.09760   0.10103   0.10544
     Eigenvalues ---    0.11094   0.11653   0.11933   0.12406   0.12705
     Eigenvalues ---    0.12905   0.12954   0.13021   0.13233   0.13994
     Eigenvalues ---    0.14422   0.15859   0.15926   0.15946   0.15980
     Eigenvalues ---    0.15987   0.15991   0.15996   0.15999   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16004   0.16005   0.16006   0.16010
     Eigenvalues ---    0.16022   0.16030   0.16047   0.16061   0.16104
     Eigenvalues ---    0.16371   0.16704   0.18212   0.19405   0.21205
     Eigenvalues ---    0.21312   0.21583   0.21875   0.22186   0.22273
     Eigenvalues ---    0.22446   0.22752   0.22962   0.23032   0.23431
     Eigenvalues ---    0.23499   0.24259   0.24354   0.24678   0.24812
     Eigenvalues ---    0.24955   0.25240   0.25384   0.25600   0.27312
     Eigenvalues ---    0.27781   0.28099   0.28121   0.28159   0.28201
     Eigenvalues ---    0.29457   0.30551   0.31431   0.31514   0.31688
     Eigenvalues ---    0.33593   0.33616   0.33636   0.33661   0.33691
     Eigenvalues ---    0.33746   0.33755   0.33768   0.33794   0.33847
     Eigenvalues ---    0.33866   0.33977   0.33980   0.34025   0.34043
     Eigenvalues ---    0.34056   0.34074   0.34076   0.34094   0.34103
     Eigenvalues ---    0.34123   0.34164   0.34173   0.34177   0.34221
     Eigenvalues ---    0.34231   0.34258   0.34263   0.34283   0.34598
     Eigenvalues ---    0.34924   0.35101   0.35366   0.35988   0.36306
     Eigenvalues ---    0.36308   0.36337   0.36367   0.36393   0.39254
     Eigenvalues ---    0.39402   0.39811   0.42387   0.42590   0.42691
     Eigenvalues ---    0.45139   0.45161   0.45256   0.45493   0.45595
     Eigenvalues ---    0.45606   0.45700   0.45850   0.48745   0.48847
     Eigenvalues ---    0.48987   0.49230   0.49374   0.54835   0.54982
     Eigenvalues ---    0.55183   0.55581   0.55693   0.71720   0.71940
     Eigenvalues ---    0.747981000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-8.46319249D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.54981   -0.10251   -0.73573   -0.00175    0.29017
 Iteration  1 RMS(Cart)=  0.00924335 RMS(Int)=  0.00002993
 Iteration  2 RMS(Cart)=  0.00005774 RMS(Int)=  0.00001154
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00001154
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00002   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977   0.00000   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00004   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00001   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00001   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00000   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473  -0.00006   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831  -0.00003   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533  -0.00008   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00004   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231  -0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93399  -0.00001   0.00032  -0.00014   0.00019   2.93418
    R2        2.07181   0.00000   0.00000   0.00000  -0.00001   2.07180
    R3        2.07071  -0.00002  -0.00007  -0.00001  -0.00008   2.07063
    R4        2.07583  -0.00002  -0.00009  -0.00001  -0.00011   2.07572
    R5        2.84187   0.00000   0.00005  -0.00006  -0.00001   2.84186
    R6        2.06978  -0.00002   0.00007  -0.00008  -0.00001   2.06978
    R7        2.07914   0.00002   0.00003   0.00007   0.00010   2.07924
    R8        2.62319  -0.00007   0.00027  -0.00020   0.00007   2.62326
    R9        2.65232   0.00005   0.00003   0.00005   0.00007   2.65240
   R10        2.65484   0.00003  -0.00005   0.00005   0.00001   2.65484
   R11        2.03787   0.00004   0.00005   0.00000   0.00004   2.03791
   R12        2.59926   0.00000  -0.00006  -0.00009  -0.00015   2.59912
   R13        1.91195   0.00000   0.00002   0.00001   0.00004   1.91198
   R14        2.53201   0.00004   0.00001   0.00019   0.00020   2.53221
   R15        2.03600  -0.00001  -0.00003  -0.00004  -0.00008   2.03592
   R16        4.18735  -0.00037   0.00210  -0.00412  -0.00201   4.18533
   R17        2.91792   0.00000   0.00012   0.00017   0.00027   2.91819
   R18        2.07350   0.00003   0.00008   0.00000   0.00008   2.07358
   R19        2.07661   0.00000   0.00002   0.00001   0.00004   2.07664
   R20        2.07484   0.00000   0.00001   0.00001   0.00002   2.07486
   R21        2.93100  -0.00015  -0.00080  -0.00027  -0.00107   2.92993
   R22        2.07597   0.00001  -0.00004   0.00000  -0.00004   2.07593
   R23        2.07323   0.00001  -0.00011   0.00004  -0.00006   2.07317
   R24        2.87043   0.00012   0.00063   0.00034   0.00097   2.87140
   R25        2.06907   0.00002   0.00011   0.00011   0.00022   2.06929
   R26        2.07556   0.00002   0.00020   0.00005   0.00025   2.07581
   R27        2.38081   0.00010  -0.00043   0.00037  -0.00005   2.38075
   R28        2.56743  -0.00017   0.00001  -0.00066  -0.00064   2.56679
   R29        4.41817  -0.00001   0.01272   0.00816   0.02088   4.43906
   R30        2.09980   0.00033   0.00135   0.00419   0.00554   2.10534
   R31        2.91887  -0.00001  -0.00010   0.00004  -0.00006   2.91880
   R32        2.07153   0.00001   0.00001   0.00003   0.00004   2.07157
   R33        2.07046   0.00001  -0.00001   0.00002   0.00002   2.07049
   R34        2.07385  -0.00001   0.00002  -0.00003  -0.00002   2.07383
   R35        2.84789   0.00000   0.00009  -0.00002   0.00006   2.84795
   R36        2.07912   0.00002   0.00000   0.00005   0.00006   2.07918
   R37        2.08013   0.00000   0.00000  -0.00002  -0.00002   2.08011
   R38        2.61978  -0.00009   0.00007  -0.00027  -0.00021   2.61957
   R39        2.65680   0.00010  -0.00011   0.00029   0.00019   2.65698
   R40        2.65473   0.00001   0.00039   0.00016   0.00052   2.65525
   R41        2.03526   0.00001   0.00001   0.00002   0.00003   2.03530
   R42        2.59534   0.00000  -0.00031   0.00006  -0.00024   2.59510
   R43        1.91289   0.00000   0.00004  -0.00001   0.00003   1.91293
   R44        2.53331  -0.00002   0.00017   0.00011   0.00027   2.53359
   R45        2.03921   0.00001   0.00011   0.00007   0.00018   2.03939
   R46        3.92831  -0.00019  -0.00448   0.00156  -0.00293   3.92538
   R47        2.91614  -0.00004  -0.00007  -0.00016  -0.00022   2.91592
   R48        2.07267   0.00001   0.00001   0.00003   0.00003   2.07270
   R49        2.07242   0.00000   0.00000  -0.00001   0.00000   2.07242
   R50        2.07034   0.00001  -0.00002   0.00001  -0.00002   2.07032
   R51        2.84369   0.00001  -0.00003  -0.00013  -0.00016   2.84353
   R52        2.07895   0.00000   0.00005   0.00004   0.00010   2.07905
   R53        2.07902   0.00002   0.00000   0.00003   0.00003   2.07905
   R54        2.62041  -0.00004   0.00018  -0.00018  -0.00001   2.62040
   R55        2.65489   0.00008  -0.00030   0.00030   0.00000   2.65490
   R56        2.64567   0.00018   0.00030   0.00027   0.00056   2.64624
   R57        2.03456  -0.00003  -0.00002  -0.00003  -0.00005   2.03451
   R58        2.59532   0.00001   0.00017  -0.00007   0.00010   2.59542
   R59        1.91297   0.00000   0.00000   0.00000   0.00000   1.91297
   R60        2.52806  -0.00018  -0.00023  -0.00020  -0.00043   2.52763
   R61        2.03483   0.00001  -0.00019   0.00012  -0.00007   2.03476
   R62        3.78861  -0.00007   0.00222  -0.00193   0.00029   3.78890
   R63        1.85536   0.00008  -0.00003  -0.00011  -0.00014   1.85522
   R64        2.53452  -0.00104   0.00182  -0.00730  -0.00548   2.52905
   R65        3.62644  -0.00023  -0.00135  -0.00013  -0.00147   3.62497
   R66        2.38267   0.00000  -0.00008   0.00014   0.00006   2.38273
   R67        2.60101  -0.00003  -0.00017  -0.00009  -0.00026   2.60075
   R68        2.87346   0.00003   0.00010  -0.00005   0.00005   2.87351
   R69        6.12123   0.00024   0.03027   0.00913   0.03940   6.16063
   R70        2.76225  -0.00001  -0.00025   0.00007  -0.00017   2.76208
   R71        1.91380  -0.00001   0.00001   0.00000   0.00001   1.91381
   R72        2.90069   0.00000   0.00011   0.00002   0.00013   2.90082
   R73        2.07045   0.00000  -0.00009  -0.00002  -0.00012   2.07033
   R74        2.07240   0.00002   0.00004   0.00005   0.00008   2.07248
   R75        2.41431  -0.00020   0.00056  -0.00035   0.00022   2.41453
   R76        2.55358   0.00001  -0.00047   0.00007  -0.00040   2.55318
   R77        4.24622  -0.00021  -0.00242   0.00289   0.00047   4.24669
   R78        1.91764  -0.00001   0.00007  -0.00003   0.00004   1.91768
   R79        2.78562   0.00007   0.00027   0.00025   0.00053   2.78614
   R80        2.07010   0.00001   0.00005  -0.00003   0.00002   2.07012
   R81        2.06276  -0.00001  -0.00005  -0.00002  -0.00007   2.06269
   R82        2.07077   0.00001  -0.00014   0.00002  -0.00012   2.07065
   R83        2.07172   0.00001   0.00002   0.00001   0.00002   2.07174
   R84        2.06908  -0.00001  -0.00003  -0.00002  -0.00005   2.06903
   R85        2.06967   0.00000   0.00001   0.00000   0.00002   2.06968
    A1        1.92438  -0.00002  -0.00029  -0.00003  -0.00032   1.92406
    A2        1.93307   0.00003  -0.00005   0.00027   0.00022   1.93328
    A3        1.95130  -0.00002  -0.00029  -0.00009  -0.00038   1.95092
    A4        1.88917   0.00000   0.00023  -0.00009   0.00015   1.88931
    A5        1.87705   0.00002   0.00038  -0.00003   0.00036   1.87741
    A6        1.88676   0.00000   0.00006  -0.00005   0.00000   1.88676
    A7        1.98297   0.00003   0.00067  -0.00011   0.00057   1.98354
    A8        1.90732  -0.00002   0.00013  -0.00005   0.00008   1.90740
    A9        1.90802   0.00001  -0.00053   0.00017  -0.00036   1.90766
   A10        1.88323   0.00000   0.00030  -0.00002   0.00027   1.88350
   A11        1.92121  -0.00001  -0.00049   0.00007  -0.00043   1.92079
   A12        1.85668   0.00000  -0.00012  -0.00006  -0.00017   1.85650
   A13        2.30828   0.00000   0.00059   0.00008   0.00068   2.30895
   A14        2.14460   0.00001  -0.00049  -0.00017  -0.00066   2.14394
   A15        1.83017  -0.00001  -0.00008   0.00007  -0.00001   1.83016
   A16        1.91871   0.00003  -0.00010   0.00007  -0.00002   1.91869
   A17        2.24156  -0.00005   0.00051  -0.00023   0.00027   2.24183
   A18        2.12291   0.00002  -0.00041   0.00016  -0.00025   2.12266
   A19        1.89510   0.00002   0.00012  -0.00006   0.00006   1.89516
   A20        2.19148  -0.00002  -0.00020  -0.00003  -0.00023   2.19125
   A21        2.19660   0.00000   0.00008   0.00009   0.00017   2.19677
   A22        1.92372  -0.00002  -0.00010   0.00006  -0.00003   1.92370
   A23        2.16116  -0.00001   0.00008  -0.00017  -0.00009   2.16107
   A24        2.19830   0.00003   0.00002   0.00010   0.00011   2.19841
   A25        1.85706  -0.00001   0.00014  -0.00013   0.00000   1.85706
   A26        2.23375   0.00006   0.00216   0.00079   0.00293   2.23668
   A27        2.18945  -0.00005  -0.00267  -0.00085  -0.00354   2.18591
   A28        1.94036   0.00000  -0.00036  -0.00019  -0.00054   1.93983
   A29        1.93506   0.00000  -0.00012   0.00005  -0.00006   1.93500
   A30        1.93101   0.00001   0.00057   0.00010   0.00068   1.93169
   A31        1.88978   0.00000   0.00011   0.00000   0.00010   1.88988
   A32        1.88285   0.00000  -0.00015   0.00006  -0.00009   1.88277
   A33        1.88277   0.00000  -0.00005  -0.00003  -0.00009   1.88268
   A34        1.97125  -0.00005  -0.00139   0.00020  -0.00119   1.97007
   A35        1.91459   0.00002   0.00015  -0.00010   0.00005   1.91464
   A36        1.91318   0.00001   0.00009  -0.00015  -0.00006   1.91311
   A37        1.89407   0.00002   0.00076  -0.00004   0.00072   1.89479
   A38        1.89491   0.00001   0.00029   0.00019   0.00048   1.89539
   A39        1.87314  -0.00001   0.00019  -0.00012   0.00007   1.87322
   A40        1.93203   0.00002   0.00027  -0.00008   0.00020   1.93223
   A41        1.93878   0.00000   0.00018   0.00023   0.00041   1.93919
   A42        1.90536   0.00002   0.00130   0.00031   0.00161   1.90697
   A43        1.90550  -0.00003  -0.00060  -0.00007  -0.00068   1.90482
   A44        1.89086   0.00000  -0.00008  -0.00016  -0.00024   1.89062
   A45        1.89022  -0.00001  -0.00110  -0.00025  -0.00135   1.88888
   A46        2.14477  -0.00003   0.00015  -0.00058  -0.00044   2.14433
   A47        2.00836   0.00004  -0.00050   0.00040  -0.00009   2.00827
   A48        2.12910   0.00000   0.00035   0.00027   0.00062   2.12972
   A49        1.77863  -0.00015  -0.00093  -0.00071  -0.00163   1.77700
   A50        1.91336   0.00008   0.00094  -0.00079   0.00013   1.91349
   A51        1.93704   0.00001   0.00016   0.00001   0.00017   1.93721
   A52        1.92184   0.00000  -0.00008   0.00002  -0.00006   1.92178
   A53        1.94194   0.00002   0.00006   0.00012   0.00019   1.94214
   A54        1.88914  -0.00001  -0.00006  -0.00017  -0.00024   1.88890
   A55        1.89188  -0.00002  -0.00011  -0.00002  -0.00013   1.89175
   A56        1.88020   0.00000   0.00002   0.00003   0.00005   1.88025
   A57        1.97803   0.00004   0.00036   0.00015   0.00049   1.97852
   A58        1.90056   0.00000  -0.00003   0.00004   0.00003   1.90059
   A59        1.90683  -0.00001   0.00003   0.00002   0.00005   1.90688
   A60        1.90236  -0.00002  -0.00017  -0.00007  -0.00023   1.90213
   A61        1.91496  -0.00002  -0.00022  -0.00016  -0.00037   1.91459
   A62        1.85716   0.00000   0.00002   0.00000   0.00001   1.85717
   A63        2.31746   0.00010   0.00038   0.00030   0.00066   2.31812
   A64        2.13860  -0.00010  -0.00034  -0.00024  -0.00056   2.13804
   A65        1.82696   0.00000  -0.00004  -0.00004  -0.00007   1.82688
   A66        1.91234   0.00002  -0.00006   0.00006  -0.00002   1.91232
   A67        2.24918  -0.00001   0.00027  -0.00008   0.00019   2.24937
   A68        2.12110  -0.00001  -0.00022   0.00001  -0.00020   2.12090
   A69        1.90677  -0.00003   0.00021   0.00006   0.00028   1.90704
   A70        2.18818   0.00001   0.00004  -0.00005   0.00000   2.18818
   A71        2.18766   0.00002  -0.00030  -0.00004  -0.00033   2.18733
   A72        1.90726   0.00000   0.00002  -0.00015  -0.00015   1.90711
   A73        2.19879  -0.00002  -0.00006  -0.00052  -0.00057   2.19822
   A74        2.17596   0.00001  -0.00002   0.00062   0.00061   2.17657
   A75        1.87141   0.00001  -0.00013   0.00006  -0.00005   1.87137
   A76        2.19058  -0.00010  -0.00124  -0.00124  -0.00246   2.18812
   A77        2.19173   0.00010   0.00081   0.00127   0.00215   2.19389
   A78        1.94167   0.00001   0.00004   0.00016   0.00020   1.94187
   A79        1.94085   0.00003  -0.00006   0.00007   0.00000   1.94085
   A80        1.92505  -0.00001  -0.00006  -0.00007  -0.00013   1.92492
   A81        1.89058  -0.00002   0.00000  -0.00005  -0.00005   1.89053
   A82        1.87747   0.00000   0.00011  -0.00001   0.00011   1.87759
   A83        1.88606   0.00000  -0.00002  -0.00011  -0.00013   1.88593
   A84        1.96200   0.00013   0.00039   0.00003   0.00042   1.96243
   A85        1.90751  -0.00002  -0.00015   0.00007  -0.00007   1.90744
   A86        1.90613  -0.00004  -0.00003   0.00006   0.00002   1.90615
   A87        1.91176  -0.00005  -0.00013  -0.00009  -0.00022   1.91154
   A88        1.91685  -0.00006  -0.00008  -0.00014  -0.00022   1.91663
   A89        1.85657   0.00002  -0.00003   0.00007   0.00005   1.85661
   A90        2.30543   0.00022   0.00051   0.00033   0.00084   2.30626
   A91        2.14957  -0.00024  -0.00049  -0.00049  -0.00096   2.14860
   A92        1.82819   0.00002  -0.00003   0.00015   0.00012   1.82831
   A93        1.91165  -0.00009  -0.00007  -0.00032  -0.00039   1.91126
   A94        2.25464   0.00005  -0.00005   0.00024   0.00019   2.25483
   A95        2.11684   0.00004   0.00010   0.00011   0.00021   2.11704
   A96        1.90259   0.00000   0.00012  -0.00004   0.00008   1.90268
   A97        2.18983   0.00002   0.00015   0.00014   0.00029   2.19012
   A98        2.19067  -0.00002  -0.00025  -0.00011  -0.00036   2.19031
   A99        1.90922   0.00000   0.00000  -0.00012  -0.00013   1.90909
   A100       2.19848  -0.00001  -0.00029   0.00013  -0.00016   2.19832
   A101       2.17542   0.00001   0.00030   0.00001   0.00031   2.17573
   A102       1.87311   0.00007  -0.00002   0.00031   0.00029   1.87341
   A103       2.23284  -0.00037  -0.00223  -0.00122  -0.00345   2.22939
   A104       2.17468   0.00030   0.00216   0.00093   0.00312   2.17780
   A105       1.75638   0.00007   0.00130   0.00305   0.00429   1.76067
   A106       1.99840   0.00010  -0.00006   0.00161   0.00154   1.99994
   A107       2.28037  -0.00013   0.00188  -0.00039   0.00148   2.28185
   A108       2.03332  -0.00008  -0.00284  -0.00466  -0.00750   2.02582
   A109       2.12988   0.00007   0.00014   0.00023   0.00037   2.13025
   A110       2.12720  -0.00005  -0.00017  -0.00023  -0.00041   2.12679
   A111       2.02597  -0.00002   0.00003   0.00000   0.00003   2.02600
   A112       2.02559  -0.00010  -0.00463  -0.00139  -0.00603   2.01956
   A113       2.14353   0.00006   0.00044   0.00014   0.00061   2.14414
   A114       2.07146  -0.00003  -0.00029  -0.00013  -0.00041   2.07105
   A115       2.06819  -0.00003  -0.00020  -0.00002  -0.00020   2.06799
   A116       1.97949   0.00002   0.00022  -0.00038  -0.00012   1.97937
   A117       1.89560  -0.00002  -0.00047  -0.00022  -0.00070   1.89491
   A118       1.91154  -0.00001  -0.00011   0.00013   0.00000   1.91154
   A119       1.83607   0.00001   0.00114   0.00043   0.00155   1.83762
   A120       1.94026   0.00001  -0.00073   0.00025  -0.00049   1.93977
   A121       1.89755   0.00000  -0.00001  -0.00020  -0.00021   1.89734
   A122       2.10828  -0.00008  -0.00003  -0.00024  -0.00024   2.10804
   A123       2.03257   0.00008   0.00001   0.00008   0.00009   2.03266
   A124       2.14187   0.00000  -0.00001   0.00017   0.00016   2.14203
   A125       2.03527   0.00024  -0.00024   0.00158   0.00132   2.03659
   A126       2.06374   0.00007   0.00037   0.00017   0.00054   2.06428
   A127       2.16286  -0.00013   0.00010  -0.00025  -0.00015   2.16271
   A128       2.04502   0.00005  -0.00045   0.00004  -0.00042   2.04460
   A129       1.92012   0.00004  -0.00026   0.00005  -0.00021   1.91991
   A130       1.89172  -0.00004  -0.00013  -0.00014  -0.00027   1.89145
   A131       1.91439   0.00000  -0.00027   0.00005  -0.00022   1.91417
   A132       1.91065   0.00001   0.00012   0.00009   0.00022   1.91087
   A133       1.92113   0.00001   0.00017   0.00018   0.00035   1.92148
   A134       1.90551  -0.00003   0.00037  -0.00024   0.00012   1.90563
   A135       1.90339   0.00001  -0.00034   0.00013  -0.00021   1.90318
   A136       1.90528  -0.00003   0.00018  -0.00022  -0.00004   1.90524
   A137       1.97869   0.00002   0.00013   0.00001   0.00013   1.97883
   A138       1.87318   0.00002   0.00009   0.00011   0.00019   1.87337
   A139       1.89535  -0.00001  -0.00010   0.00006  -0.00003   1.89532
   A140       1.90506  -0.00001   0.00004  -0.00007  -0.00004   1.90503
   A141       1.85505   0.00010   0.00395   0.00087   0.00481   1.85986
   A142       1.60358   0.00001  -0.00023   0.00013  -0.00010   1.60349
   A143       1.70788   0.00006  -0.00158   0.00016  -0.00141   1.70647
   A144       1.75753  -0.00003   0.00076   0.00139   0.00215   1.75967
   A145       1.66832   0.00008  -0.00033   0.00113   0.00079   1.66911
   A146       1.55929  -0.00007   0.00235  -0.00129   0.00107   1.56036
   A147       1.35738  -0.00003  -0.00272  -0.00075  -0.00347   1.35392
   A148       1.39262  -0.00008   0.00140   0.00138   0.00276   1.39538
   A149       1.51266  -0.00008  -0.00317  -0.00102  -0.00417   1.50849
   A150       1.57075   0.00000   0.00006  -0.00168  -0.00162   1.56913
   A151       1.46109   0.00002   0.00098   0.00067   0.00165   1.46274
   A152       1.32612  -0.00003  -0.00260  -0.00164  -0.00422   1.32190
   A153       3.14780   0.00010  -0.00017  -0.00265  -0.00284   3.14496
   A154       3.21243   0.00006   0.00123   0.00012   0.00135   3.21378
   A155       3.61258   0.00007   0.00471   0.00226   0.00696   3.61954
   A156       3.31146   0.00007  -0.00181   0.00029  -0.00151   3.30995
   A157       3.34563  -0.00011  -0.00079  -0.00146  -0.00221   3.34342
   A158       2.99968  -0.00006   0.00126   0.00161   0.00286   3.00255
   A159       3.08328  -0.00001   0.00338  -0.00029   0.00310   3.08638
   A160       3.28111   0.00005   0.00243   0.00010   0.00252   3.28362
    D1        3.11642   0.00000  -0.00078   0.00119   0.00041   3.11683
    D2        1.01234   0.00000  -0.00170   0.00133  -0.00038   1.01196
    D3       -1.01322   0.00001  -0.00134   0.00133  -0.00001  -1.01323
    D4        1.02583   0.00000  -0.00085   0.00114   0.00029   1.02612
    D5       -1.07825   0.00000  -0.00177   0.00128  -0.00049  -1.07874
    D6       -3.10381   0.00001  -0.00141   0.00128  -0.00013  -3.10394
    D7       -1.07957   0.00000  -0.00069   0.00108   0.00040  -1.07917
    D8        3.09954   0.00000  -0.00161   0.00122  -0.00039   3.09915
    D9        1.07398   0.00001  -0.00125   0.00122  -0.00002   1.07396
   D10       -1.98829   0.00005   0.00389   0.00005   0.00393  -1.98436
   D11        1.13197   0.00003   0.00539  -0.00096   0.00442   1.13640
   D12        0.12931   0.00004   0.00470  -0.00010   0.00460   0.13390
   D13       -3.03362   0.00002   0.00619  -0.00111   0.00509  -3.02853
   D14        2.14857   0.00003   0.00446  -0.00015   0.00432   2.15289
   D15       -1.01435   0.00002   0.00596  -0.00115   0.00481  -1.00955
   D16        3.11934   0.00003   0.00067   0.00136   0.00203   3.12138
   D17       -0.02265  -0.00001  -0.00023   0.00035   0.00013  -0.02252
   D18       -0.00372   0.00004  -0.00063   0.00224   0.00161  -0.00210
   D19        3.13748   0.00000  -0.00153   0.00123  -0.00029   3.13719
   D20       -3.12361  -0.00005  -0.00091  -0.00084  -0.00175  -3.12537
   D21        0.01770  -0.00001  -0.00027  -0.00035  -0.00061   0.01709
   D22        0.00165  -0.00006   0.00024  -0.00161  -0.00137   0.00028
   D23       -3.14023  -0.00002   0.00089  -0.00111  -0.00023  -3.14046
   D24        0.00444   0.00000   0.00078  -0.00205  -0.00127   0.00318
   D25       -3.05783   0.00003   0.00624   0.00053   0.00680  -3.05103
   D26       -3.13678   0.00003   0.00161  -0.00112   0.00048  -3.13630
   D27        0.08412   0.00006   0.00707   0.00146   0.00855   0.09268
   D28        0.00110   0.00006   0.00024   0.00039   0.00064   0.00174
   D29       -3.14001   0.00002  -0.00033   0.00059   0.00027  -3.13974
   D30       -3.14021   0.00002  -0.00040  -0.00010  -0.00051  -3.14072
   D31        0.00186  -0.00002  -0.00097   0.00009  -0.00087   0.00099
   D32       -0.00335  -0.00004  -0.00062   0.00099   0.00037  -0.00298
   D33        3.06152  -0.00006  -0.00566  -0.00141  -0.00703   3.05449
   D34        3.13775   0.00000  -0.00004   0.00079   0.00075   3.13850
   D35       -0.08057  -0.00002  -0.00508  -0.00161  -0.00665  -0.08723
   D36        1.70889  -0.00003  -0.00485   0.00090  -0.00394   1.70495
   D37       -2.89220   0.00006  -0.00500   0.00218  -0.00282  -2.89502
   D38        0.10988   0.00001  -0.00743   0.00208  -0.00534   0.10454
   D39       -1.37439  -0.00002  -0.00823   0.00120  -0.00704  -1.38143
   D40       -1.33927   0.00001   0.00143   0.00389   0.00532  -1.33395
   D41        0.34283   0.00010   0.00128   0.00516   0.00643   0.34927
   D42       -2.93827   0.00005  -0.00115   0.00507   0.00392  -2.93436
   D43        1.86064   0.00002  -0.00195   0.00418   0.00222   1.86285
   D44        1.08951  -0.00001  -0.00128  -0.00171  -0.00299   1.08651
   D45       -3.07841   0.00000  -0.00114  -0.00169  -0.00284  -3.08124
   D46       -1.02583   0.00000  -0.00077  -0.00198  -0.00276  -1.02858
   D47       -1.01371   0.00000  -0.00109  -0.00163  -0.00272  -1.01643
   D48        1.10157   0.00000  -0.00096  -0.00161  -0.00257   1.09900
   D49       -3.12904   0.00000  -0.00059  -0.00189  -0.00249  -3.13152
   D50       -3.10191  -0.00001  -0.00132  -0.00169  -0.00301  -3.10492
   D51       -0.98664   0.00000  -0.00119  -0.00167  -0.00285  -0.98949
   D52        1.06594   0.00000  -0.00082  -0.00195  -0.00277   1.06317
   D53       -1.05550   0.00002  -0.00037  -0.00169  -0.00206  -1.05756
   D54        1.06449   0.00000  -0.00083  -0.00168  -0.00251   1.06199
   D55       -3.13542   0.00000  -0.00125  -0.00165  -0.00290  -3.13832
   D56        3.10082   0.00002  -0.00018  -0.00167  -0.00185   3.09897
   D57       -1.06237   0.00000  -0.00064  -0.00166  -0.00230  -1.06467
   D58        1.02090   0.00000  -0.00106  -0.00163  -0.00269   1.01822
   D59        1.07015   0.00001  -0.00097  -0.00161  -0.00258   1.06757
   D60       -3.09304   0.00000  -0.00143  -0.00160  -0.00303  -3.09607
   D61       -1.00977  -0.00001  -0.00185  -0.00157  -0.00342  -1.01319
   D62       -0.94921  -0.00006   0.00574  -0.00181   0.00394  -0.94527
   D63        2.14608   0.00002   0.00608   0.00028   0.00637   2.15244
   D64       -3.08871  -0.00006   0.00574  -0.00200   0.00375  -3.08496
   D65        0.00658   0.00002   0.00608   0.00010   0.00618   0.01276
   D66        1.13944  -0.00003   0.00744  -0.00157   0.00588   1.14532
   D67       -2.04846   0.00005   0.00778   0.00052   0.00830  -2.04015
   D68        2.97027   0.00006  -0.00340  -0.00090  -0.00426   2.96601
   D69       -0.12187  -0.00003  -0.00374  -0.00314  -0.00683  -0.12870
   D70       -2.99848   0.00005   0.00503   0.00018   0.00522  -2.99326
   D71        0.09727   0.00013   0.00537   0.00223   0.00759   0.10486
   D72        0.05631  -0.00002  -0.00087   0.00100   0.00015   0.05646
   D73       -0.06831  -0.00006  -0.00467  -0.00224  -0.00697  -0.07528
   D74        2.22345   0.00013  -0.00085   0.00435   0.00349   2.22694
   D75       -1.04075  -0.00001   0.00032  -0.00018   0.00013  -1.04061
   D76        1.07963   0.00000   0.00033  -0.00013   0.00019   1.07982
   D77        3.10134   0.00000   0.00034  -0.00010   0.00024   3.10158
   D78       -3.13221   0.00000   0.00035   0.00001   0.00036  -3.13185
   D79       -1.01182   0.00001   0.00035   0.00006   0.00041  -1.01141
   D80        1.00988   0.00001   0.00036   0.00009   0.00046   1.01034
   D81        1.06754  -0.00001   0.00033  -0.00012   0.00021   1.06775
   D82       -3.09526   0.00000   0.00034  -0.00007   0.00027  -3.09500
   D83       -1.07356   0.00000   0.00035  -0.00004   0.00032  -1.07324
   D84       -0.21772   0.00000  -0.00114   0.00202   0.00088  -0.21684
   D85        2.90100   0.00002  -0.00107   0.00362   0.00256   2.90356
   D86       -2.33710  -0.00002  -0.00122   0.00191   0.00069  -2.33641
   D87        0.78162   0.00001  -0.00115   0.00351   0.00237   0.78399
   D88        1.91887   0.00000  -0.00102   0.00204   0.00102   1.91989
   D89       -1.24559   0.00003  -0.00095   0.00364   0.00269  -1.24290
   D90        3.11870  -0.00002   0.00033  -0.00053  -0.00019   3.11850
   D91        0.01344   0.00000   0.00069  -0.00002   0.00067   0.01411
   D92       -0.00296  -0.00004   0.00027  -0.00192  -0.00165  -0.00461
   D93       -3.10822  -0.00002   0.00063  -0.00141  -0.00078  -3.10900
   D94       -3.11698   0.00003  -0.00020   0.00040   0.00020  -3.11678
   D95       -0.01034  -0.00003  -0.00136  -0.00023  -0.00159  -0.01193
   D96        0.00726   0.00005  -0.00014   0.00162   0.00148   0.00874
   D97        3.11390  -0.00001  -0.00130   0.00099  -0.00031   3.11359
   D98       -0.00243   0.00002  -0.00030   0.00154   0.00125  -0.00118
   D99       -2.89645  -0.00004   0.00140   0.00089   0.00229  -2.89416
   D100       3.10597   0.00001  -0.00062   0.00108   0.00046   3.10644
   D101       0.21195  -0.00006   0.00108   0.00043   0.00151   0.21346
   D102      -0.00913  -0.00003  -0.00004  -0.00073  -0.00076  -0.00990
   D103       3.08224  -0.00009  -0.00131  -0.00187  -0.00317   3.07907
   D104      -3.11579   0.00002   0.00111  -0.00009   0.00102  -3.11477
   D105      -0.02441  -0.00003  -0.00016  -0.00124  -0.00139  -0.02580
   D106       0.00704   0.00001   0.00020  -0.00049  -0.00028   0.00676
   D107       2.90085   0.00003  -0.00189  -0.00029  -0.00217   2.89869
   D108      -3.08514   0.00006   0.00145   0.00068   0.00213  -3.08301
   D109      -0.19133   0.00009  -0.00065   0.00088   0.00024  -0.19108
   D110      -0.44944   0.00002  -0.00313  -0.00034  -0.00348  -0.45292
   D111      -2.08318  -0.00002  -0.00324  -0.00091  -0.00418  -2.08736
   D112       1.26082   0.00007  -0.00400  -0.00053  -0.00449   1.25633
   D113       2.83406   0.00009  -0.00439  -0.00195  -0.00634   2.82772
   D114       2.98406  -0.00003  -0.00092  -0.00085  -0.00177   2.98229
   D115       1.35032  -0.00007  -0.00103  -0.00142  -0.00247   1.34786
   D116      -1.58887   0.00001  -0.00179  -0.00103  -0.00278  -1.59165
   D117      -0.01563   0.00003  -0.00218  -0.00246  -0.00463  -0.02026
   D118      -1.06067   0.00001   0.00038  -0.00157  -0.00119  -1.06185
   D119       3.09592  -0.00001   0.00038  -0.00152  -0.00114   3.09478
   D120       1.07144   0.00000   0.00051  -0.00168  -0.00116   1.07028
   D121       1.04839   0.00001   0.00036  -0.00148  -0.00111   1.04727
   D122      -1.07822  -0.00001   0.00036  -0.00143  -0.00106  -1.07928
   D123      -3.10269  -0.00001   0.00050  -0.00159  -0.00109  -3.10379
   D124       3.14056   0.00001   0.00025  -0.00162  -0.00137   3.13920
   D125       1.01396  -0.00001   0.00025  -0.00157  -0.00132   1.01264
   D126      -1.01051   0.00000   0.00039  -0.00173  -0.00135  -1.01186
   D127       0.31371   0.00000  -0.00498  -0.00798  -0.01296   0.30074
   D128      -2.83084  -0.00006  -0.00506  -0.00980  -0.01488  -2.84572
   D129       2.43789   0.00004  -0.00499  -0.00793  -0.01292   2.42497
   D130      -0.70666  -0.00002  -0.00508  -0.00976  -0.01483  -0.72150
   D131      -1.81232   0.00001  -0.00515  -0.00798  -0.01312  -1.82544
   D132       1.32632  -0.00005  -0.00523  -0.00980  -0.01504   1.31128
   D133      -3.14042   0.00001  -0.00030   0.00146   0.00115  -3.13927
   D134       0.01349  -0.00004   0.00087  -0.00094  -0.00006   0.01342
   D135       0.00373   0.00006  -0.00022   0.00304   0.00281   0.00654
   D136      -3.12554   0.00001   0.00095   0.00065   0.00159  -3.12395
   D137       3.13914   0.00001   0.00034  -0.00107  -0.00072   3.13842
   D138       0.01118   0.00000  -0.00117  -0.00059  -0.00176   0.00942
   D139      -0.00472  -0.00004   0.00029  -0.00248  -0.00218  -0.00691
   D140      -3.13268  -0.00005  -0.00123  -0.00199  -0.00322  -3.13590
   D141      -0.00139  -0.00006   0.00008  -0.00253  -0.00245  -0.00384
   D142       3.06541  -0.00003  -0.00071  -0.00205  -0.00276   3.06265
   D143       3.12902  -0.00001  -0.00099  -0.00036  -0.00135   3.12768
   D144      -0.08735   0.00002  -0.00177   0.00012  -0.00166  -0.08901
   D145       0.00407   0.00001  -0.00025   0.00100   0.00074   0.00482
   D146      -3.12587  -0.00001  -0.00150   0.00002  -0.00149  -3.12736
   D147       3.13202   0.00001   0.00127   0.00052   0.00179   3.13381
   D148       0.00207  -0.00001   0.00002  -0.00045  -0.00044   0.00163
   D149      -0.00166   0.00003   0.00010   0.00092   0.00102  -0.00064
   D150      -3.07159   0.00004   0.00111   0.00057   0.00167  -3.06992
   D151       3.12848   0.00005   0.00133   0.00187   0.00321   3.13169
   D152       0.05854   0.00006   0.00234   0.00153   0.00386   0.06240
   D153      -1.42350  -0.00006  -0.00361   0.00050  -0.00313  -1.42663
   D154       0.43645   0.00004   0.00031   0.00146   0.00176   0.43820
   D155       1.77121  -0.00002  -0.00222   0.00065  -0.00156   1.76964
   D156       3.10368  -0.00003  -0.00432  -0.00086  -0.00519   3.09848
   D157       1.63133  -0.00005  -0.00467   0.00101  -0.00367   1.62766
   D158      -2.79191   0.00006  -0.00075   0.00197   0.00121  -2.79069
   D159      -1.45715   0.00000  -0.00328   0.00116  -0.00211  -1.45925
   D160      -0.12468  -0.00001  -0.00538  -0.00035  -0.00574  -0.13041
   D161       0.03783   0.00000   0.00264   0.00190   0.00449   0.04232
   D162      -2.48405   0.00000  -0.00137  -0.00228  -0.00373  -2.48777
   D163       1.85528   0.00015   0.00552   0.00464   0.01016   1.86544
   D164      -0.00090   0.00006   0.00124   0.00393   0.00519   0.00429
   D165      -1.35827   0.00009   0.00395   0.00467   0.00864  -1.34963
   D166      -2.68288   0.00012   0.00655   0.00611   0.01265  -2.67023
   D167      -0.43455   0.00003   0.00066  -0.00308  -0.00243  -0.43698
   D168      -2.29073  -0.00007  -0.00362  -0.00378  -0.00740  -2.29813
   D169       2.63508  -0.00003  -0.00092  -0.00305  -0.00395   2.63113
   D170       1.31047  -0.00001   0.00169  -0.00161   0.00006   1.31054
   D171       0.86675  -0.00004  -0.00051   0.00181   0.00131   0.86806
   D172      -2.29346  -0.00003  -0.00128   0.00220   0.00095  -2.29251
   D173       0.03615   0.00001  -0.00072  -0.00013  -0.00083   0.03532
   D174      -3.11018  -0.00002  -0.00049  -0.00128  -0.00177  -3.11194
   D175      -3.08784   0.00001   0.00001  -0.00050  -0.00048  -3.08832
   D176       0.04901  -0.00003   0.00023  -0.00166  -0.00142   0.04760
   D177      -1.14584   0.00000   0.00009   0.00000   0.00009  -1.14575
   D178       0.89575   0.00000   0.00011   0.00007   0.00018   0.89593
   D179       3.02344  -0.00001   0.00037  -0.00018   0.00020   3.02364
   D180       1.97819   0.00000  -0.00062   0.00037  -0.00025   1.97793
   D181      -2.26341   0.00001  -0.00061   0.00045  -0.00016  -2.26357
   D182      -0.13572   0.00000  -0.00035   0.00020  -0.00015  -0.13586
   D183       3.09460   0.00000  -0.00310  -0.00257  -0.00566   3.08895
   D184       1.38308  -0.00011  -0.00297  -0.00357  -0.00653   1.37655
   D185      -1.62955  -0.00007  -0.00069  -0.00352  -0.00421  -1.63376
   D186      -0.17183  -0.00005   0.00025  -0.00246  -0.00222  -0.17404
   D187      -1.68002   0.00001  -0.00342  -0.00074  -0.00417  -1.68420
   D188       0.35452   0.00001  -0.00219  -0.00059  -0.00278   0.35174
   D189       2.42453  -0.00001  -0.00255  -0.00089  -0.00344   2.42109
   D190       1.46630   0.00004  -0.00365   0.00041  -0.00324   1.46306
   D191      -2.78235   0.00005  -0.00241   0.00057  -0.00184  -2.78419
   D192      -0.71234   0.00003  -0.00277   0.00027  -0.00250  -0.71484
   D193       0.79995   0.00006   0.00057  -0.00093  -0.00035   0.79960
   D194      -2.37327  -0.00003   0.00032  -0.00025   0.00007  -2.37319
   D195      -1.26926   0.00006   0.00030  -0.00073  -0.00043  -1.26969
   D196       1.84071  -0.00002   0.00005  -0.00005   0.00000   1.84070
   D197       2.96301   0.00006   0.00003  -0.00086  -0.00082   2.96219
   D198      -0.21021  -0.00003  -0.00023  -0.00018  -0.00040  -0.21061
   D199       1.20167   0.00000   0.00462   0.00201   0.00663   1.20830
   D200      -1.90627   0.00009   0.00489   0.00129   0.00619  -1.90009
   D201      -0.00750   0.00007  -0.00097   0.00008  -0.00089  -0.00839
   D202      -2.98134   0.00009  -0.00107   0.00039  -0.00068  -2.98202
   D203       3.10180  -0.00002  -0.00123   0.00077  -0.00047   3.10134
   D204       0.12796   0.00000  -0.00133   0.00108  -0.00026   0.12771
   D205       2.03636   0.00000  -0.00270  -0.00164  -0.00435   2.03201
   D206      -2.65361   0.00000  -0.00355  -0.00178  -0.00535  -2.65896
   D207       0.34617  -0.00006  -0.00119  -0.00180  -0.00301   0.34317
   D208      -1.25208  -0.00006  -0.00131  -0.00009  -0.00140  -1.25347
   D209      -2.30433   0.00002   0.00364  -0.00003   0.00361  -2.30072
   D210      -0.21576   0.00004   0.00355   0.00003   0.00359  -0.21217
   D211       1.86322  -0.00002   0.00377  -0.00032   0.00345   1.86667
   D212       1.00335   0.00004   0.00347   0.00027   0.00373   1.00709
   D213       3.09193   0.00006   0.00338   0.00032   0.00371   3.09564
   D214      -1.11227   0.00000   0.00360  -0.00002   0.00357  -1.10870
         Item               Value     Threshold  Converged?
 Maximum Force            0.001037     0.000450     NO 
 RMS     Force            0.000078     0.000300     YES
 Maximum Displacement     0.055006     0.001800     NO 
 RMS     Displacement     0.009255     0.001200     NO 
 Predicted change in Energy=-2.076604D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.556666   -3.065619   -2.682963
      2          6           0       -3.811904   -1.822800   -3.241187
      3          6           0       -2.460777   -1.599682   -2.619709
      4          6           0       -1.962071   -0.592285   -1.805177
      5          7           0       -1.392974   -2.496915   -2.777281
      6          6           0       -0.311891   -2.019614   -2.073612
      7          7           0       -0.625427   -0.865267   -1.469672
      8          6           0       -5.368190   -0.397452    0.128575
      9          6           0       -5.865893    0.846309    0.896706
     10          6           0       -5.105284    2.139869    0.506725
     11          6           0       -3.623162    2.004767    0.813115
     12          8           0       -3.186635    1.686219    1.951171
     13          8           0       -2.796296    2.200881   -0.246497
     14          6           0       -2.509781   -2.950840    4.006016
     15          6           0       -1.104914   -2.583251    4.532232
     16          6           0       -0.274753   -1.817046    3.534722
     17          6           0       -0.424522   -1.565578    2.179755
     18          7           0        0.908227   -1.146763    3.892716
     19          6           0        1.424257   -0.516549    2.787092
     20          7           0        0.635414   -0.759873    1.730665
     21          6           0        4.158082   -4.703855   -0.561826
     22          6           0        4.791917   -3.479903   -1.255490
     23          6           0        3.902120   -2.267421   -1.206778
     24          6           0        2.803533   -1.950551   -0.422233
     25          7           0        4.079533   -1.151387   -2.041505
     26          6           0        3.110006   -0.221124   -1.756972
     27          7           0        2.324808   -0.683553   -0.777839
     28          1           0       -5.541889   -3.160837   -3.154402
     29          1           0       -4.701322   -2.978096   -1.600356
     30          1           0       -4.003943   -3.994277   -2.879489
     31          1           0       -4.417149   -0.927688   -3.062049
     32          1           0       -3.713978   -1.917529   -4.333004
     33          1           0       -2.465320    0.292154   -1.448122
     34          1           0       -1.417305   -3.350920   -3.319294
     35          1           0        0.641787   -2.518758   -2.028148
     36          1           0       -4.315003   -0.606889    0.354379
     37          1           0       -5.465928   -0.252532   -0.956345
     38          1           0       -5.954669   -1.283772    0.404275
     39          1           0       -6.936378    0.997907    0.702131
     40          1           0       -5.749674    0.683824    1.975436
     41          1           0       -5.232765    2.366809   -0.556909
     42          1           0       -5.502634    2.983048    1.087929
     43          1           0       -3.077879   -2.051367    3.741574
     44          1           0       -3.069167   -3.495871    4.774449
     45          1           0       -2.447071   -3.593953    3.118995
     46          1           0       -1.213263   -1.980149    5.446064
     47          1           0       -0.575798   -3.502321    4.827169
     48          1           0       -1.217151   -1.873258    1.518640
     49          1           0        1.299422   -1.106122    4.825465
     50          1           0        2.296010    0.119382    2.769529
     51          1           0        3.966198   -4.504406    0.499504
     52          1           0        3.209797   -4.982216   -1.037194
     53          1           0        4.832724   -5.565103   -0.619929
     54          1           0        5.014410   -3.730812   -2.303321
     55          1           0        5.757367   -3.253374   -0.779046
     56          1           0        2.338567   -2.524549    0.360987
     57          1           0        4.798792   -1.053755   -2.747117
     58          1           0        2.984711    0.730771   -2.244405
     59          8           0       -0.617436    1.482666    0.584918
     60          1           0       -0.911798    1.306837    1.504837
     61          1           0       -1.753242    1.931696    0.037744
     62          6           0        3.636040    2.675890    1.030305
     63          8           0        2.999347    1.776389    1.642970
     64          7           0        2.998337    3.668177    0.321233
     65          6           0        1.542913    3.785794    0.255901
     66          6           0        0.934815    3.143166   -0.998536
     67          8           0        1.302286    1.980876   -1.381421
     68          7           0       -0.020820    3.854150   -1.636263
     69          1           0        1.110322    3.237472    1.099991
     70          1           0        1.256448    4.841233    0.338102
     71          1           0        3.560729    4.349947   -0.173295
     72          1           0       -0.285273    4.755853   -1.253119
     73          6           0       -0.848205    3.320793   -2.733857
     74          1           0       -0.864567    4.029329   -3.569166
     75          1           0       -0.412389    2.376680   -3.065747
     76          1           0       -1.867099    3.140081   -2.373516
     77          6           0        5.155086    2.740782    1.052520
     78          1           0        5.489031    2.956200    2.074280
     79          1           0        5.560687    1.762047    0.776242
     80          1           0        5.567368    3.502710    0.382432
     81         29           0        0.692549    0.250881   -0.083161
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0975975      0.0705511      0.0645987
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5158.3052538818 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33968 LenP2D=  123353.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.42D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.002975   -0.000522    0.000752 Ang=   0.36 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47950089     A.U. after   16 cycles
            NFock= 16  Conv=0.37D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33968 LenP2D=  123353.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000048477    0.000004867   -0.000015009
      3        6          -0.000033032   -0.000012242   -0.000063228
      4        6           0.000007074    0.000008058    0.000089262
      5        7           0.000037093   -0.000017082   -0.000017328
      6        6          -0.000000225    0.000023604    0.000045044
      7        7           0.000314495   -0.000097168   -0.000231437
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000012719    0.000004270    0.000120946
     10        6           0.000015186   -0.000117388   -0.000062873
     11        6          -0.000010831   -0.000187766    0.000241393
     12        8           0.000078744    0.000079021   -0.000121280
     13        8           0.000375495    0.000092252   -0.000198986
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000018126   -0.000007749   -0.000011880
     16        6          -0.000034194    0.000057860    0.000159878
     17        6           0.000070103   -0.000102073   -0.000018961
     18        7           0.000090238    0.000017278   -0.000147795
     19        6           0.000026270    0.000080676    0.000202295
     20        7          -0.000120931   -0.000224342   -0.000240635
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000033470    0.000016405    0.000021166
     23        6          -0.000079922    0.000111407   -0.000212625
     24        6           0.000051844    0.000079835    0.000078336
     25        7          -0.000029718   -0.000110104    0.000159980
     26        6           0.000054628    0.000169289   -0.000038899
     27        7           0.000026796   -0.000313777   -0.000177137
     28        1          -0.000002395    0.000016845   -0.000003158
     29        1          -0.000010094    0.000002515    0.000010870
     30        1          -0.000000223    0.000017120   -0.000002893
     31        1           0.000002436    0.000002000   -0.000005314
     32        1          -0.000002371   -0.000006701   -0.000005895
     33        1          -0.000045531   -0.000059462   -0.000000500
     34        1           0.000007713   -0.000004853   -0.000009945
     35        1           0.000004795   -0.000005780    0.000021999
     36        1           0.000016734    0.000010141    0.000017205
     37        1           0.000018129    0.000000954    0.000004180
     38        1          -0.000019418   -0.000016488   -0.000025611
     39        1          -0.000025263    0.000004154   -0.000001996
     40        1          -0.000004998   -0.000015058   -0.000027808
     41        1          -0.000012863    0.000031662    0.000007613
     42        1           0.000001205    0.000103993   -0.000033309
     43        1          -0.000002293   -0.000005596   -0.000000653
     44        1           0.000001562   -0.000002616    0.000000037
     45        1           0.000001230   -0.000002542    0.000002138
     46        1          -0.000004875   -0.000000493   -0.000000730
     47        1          -0.000002093    0.000007781   -0.000006919
     48        1          -0.000029595   -0.000009647   -0.000023175
     49        1          -0.000019077    0.000010180   -0.000005035
     50        1          -0.000096649   -0.000093003   -0.000034415
     51        1          -0.000007738   -0.000005933   -0.000000968
     52        1          -0.000016062    0.000022557   -0.000004344
     53        1           0.000001696    0.000004744   -0.000001938
     54        1          -0.000001485   -0.000009825   -0.000013329
     55        1           0.000008700   -0.000008032   -0.000017478
     56        1          -0.000040837   -0.000006290    0.000076187
     57        1          -0.000004147    0.000015578    0.000018944
     58        1          -0.000012513   -0.000016804   -0.000017131
     59        8          -0.001181170   -0.000196206    0.000310384
     60        1           0.000113532   -0.000195929   -0.000139254
     61        1           0.000722382    0.000545632   -0.000157338
     62        6           0.000022793    0.000211587   -0.000010673
     63        8           0.000109063   -0.000069125   -0.000117159
     64        7           0.000021119   -0.000081377    0.000145573
     65        6          -0.000045268    0.000034328   -0.000006757
     66        6           0.000391901    0.000101216    0.000334041
     67        8          -0.000271999   -0.000037906   -0.000527047
     68        7          -0.000220853   -0.000078751    0.000028926
     69        1          -0.000023064    0.000024845    0.000011348
     70        1          -0.000010238    0.000008289   -0.000028147
     71        1          -0.000018571   -0.000022693   -0.000068701
     72        1           0.000021075    0.000030273   -0.000021701
     73        6           0.000050721   -0.000077362   -0.000037333
     74        1           0.000011159    0.000020911    0.000038347
     75        1          -0.000034527    0.000050139   -0.000027022
     76        1          -0.000013851    0.000037032   -0.000003381
     77        6           0.000015949   -0.000039269   -0.000033899
     78        1           0.000014850    0.000002221    0.000005483
     79        1          -0.000009921   -0.000000013    0.000010925
     80        1           0.000009514    0.000002616    0.000009177
     81       29          -0.000330936    0.000301585    0.000855096
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001181170 RMS     0.000147851

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001183170 RMS     0.000077976
 Search for a local minimum.
 Step number  22 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22
 DE= -2.15D-05 DEPred=-2.08D-05 R= 1.04D+00
 TightC=F SS=  1.41D+00  RLast= 7.72D-02 DXNew= 3.0321D+00 2.3166D-01
 Trust test= 1.04D+00 RLast= 7.72D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1
 ITU=  1  0
     Eigenvalues ---    0.00127   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00331   0.00349   0.00423   0.00484   0.00515
     Eigenvalues ---    0.00527   0.00541   0.00709   0.00731   0.00774
     Eigenvalues ---    0.00839   0.01029   0.01154   0.01281   0.01336
     Eigenvalues ---    0.01375   0.01396   0.01411   0.01472   0.01575
     Eigenvalues ---    0.01637   0.01695   0.01732   0.01810   0.01821
     Eigenvalues ---    0.01848   0.01871   0.01967   0.01970   0.02098
     Eigenvalues ---    0.02167   0.02182   0.02210   0.02232   0.02266
     Eigenvalues ---    0.02284   0.02361   0.02449   0.02637   0.02751
     Eigenvalues ---    0.02915   0.03239   0.03491   0.03622   0.03689
     Eigenvalues ---    0.03970   0.04036   0.04052   0.04327   0.04698
     Eigenvalues ---    0.04848   0.05013   0.05227   0.05337   0.05370
     Eigenvalues ---    0.05372   0.05379   0.05400   0.05421   0.05452
     Eigenvalues ---    0.05483   0.05512   0.05519   0.05537   0.05557
     Eigenvalues ---    0.05830   0.06393   0.06879   0.06943   0.07391
     Eigenvalues ---    0.07424   0.07479   0.07607   0.07777   0.07890
     Eigenvalues ---    0.08143   0.08338   0.09013   0.09137   0.09346
     Eigenvalues ---    0.09455   0.09530   0.09657   0.10112   0.10405
     Eigenvalues ---    0.10598   0.11554   0.11868   0.12362   0.12660
     Eigenvalues ---    0.12912   0.12953   0.13024   0.13206   0.13900
     Eigenvalues ---    0.14311   0.15871   0.15926   0.15959   0.15979
     Eigenvalues ---    0.15984   0.15992   0.15996   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16004   0.16006   0.16008   0.16011
     Eigenvalues ---    0.16019   0.16023   0.16048   0.16059   0.16174
     Eigenvalues ---    0.16382   0.16638   0.18195   0.19282   0.21069
     Eigenvalues ---    0.21237   0.21607   0.21881   0.22167   0.22290
     Eigenvalues ---    0.22344   0.22759   0.22962   0.23039   0.23408
     Eigenvalues ---    0.23498   0.23904   0.24363   0.24668   0.24842
     Eigenvalues ---    0.24955   0.25282   0.25314   0.25715   0.27306
     Eigenvalues ---    0.27746   0.28099   0.28123   0.28156   0.28199
     Eigenvalues ---    0.29495   0.30556   0.31433   0.31517   0.31689
     Eigenvalues ---    0.33593   0.33628   0.33640   0.33679   0.33690
     Eigenvalues ---    0.33745   0.33753   0.33766   0.33796   0.33857
     Eigenvalues ---    0.33945   0.33976   0.33980   0.34026   0.34043
     Eigenvalues ---    0.34057   0.34075   0.34092   0.34093   0.34103
     Eigenvalues ---    0.34122   0.34164   0.34173   0.34176   0.34225
     Eigenvalues ---    0.34230   0.34258   0.34263   0.34283   0.34602
     Eigenvalues ---    0.35039   0.35084   0.35939   0.36276   0.36306
     Eigenvalues ---    0.36316   0.36339   0.36367   0.37510   0.39343
     Eigenvalues ---    0.39629   0.40428   0.42388   0.42565   0.42692
     Eigenvalues ---    0.45148   0.45170   0.45254   0.45493   0.45595
     Eigenvalues ---    0.45606   0.45699   0.45759   0.48739   0.48918
     Eigenvalues ---    0.48984   0.49250   0.49920   0.54834   0.55017
     Eigenvalues ---    0.55402   0.55565   0.55763   0.71840   0.71983
     Eigenvalues ---    0.748851000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-6.84796011D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.33064    0.09392   -0.42896   -0.20211    0.20651
 Iteration  1 RMS(Cart)=  0.00774348 RMS(Int)=  0.00001688
 Iteration  2 RMS(Cart)=  0.00004158 RMS(Int)=  0.00000731
 Iteration  3 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000731
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442  -0.00006   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977   0.00005   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00001   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00000   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00001   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00006   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473  -0.00001   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831  -0.00001   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533  -0.00003   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00005   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231  -0.00002   0.00000   0.00000   0.00000   2.81231
    R1        2.93418  -0.00003   0.00007  -0.00008  -0.00001   2.93417
    R2        2.07180   0.00000   0.00001   0.00001   0.00001   2.07181
    R3        2.07063  -0.00001  -0.00006  -0.00002  -0.00008   2.07055
    R4        2.07572   0.00001  -0.00009   0.00003  -0.00006   2.07566
    R5        2.84186  -0.00002  -0.00008   0.00000  -0.00008   2.84178
    R6        2.06978   0.00000   0.00001   0.00003   0.00004   2.06982
    R7        2.07924   0.00000   0.00006  -0.00002   0.00004   2.07927
    R8        2.62326  -0.00008   0.00001  -0.00018  -0.00017   2.62309
    R9        2.65240   0.00004   0.00004   0.00013   0.00016   2.65256
   R10        2.65484   0.00004   0.00003  -0.00002   0.00002   2.65487
   R11        2.03791   0.00006   0.00003   0.00013   0.00016   2.03807
   R12        2.59912  -0.00003  -0.00012  -0.00003  -0.00015   2.59896
   R13        1.91198  -0.00001   0.00003  -0.00001   0.00002   1.91200
   R14        2.53221   0.00002   0.00010   0.00007   0.00018   2.53239
   R15        2.03592   0.00000  -0.00004  -0.00001  -0.00005   2.03587
   R16        4.18533  -0.00037  -0.00317  -0.00320  -0.00637   4.17896
   R17        2.91819  -0.00005   0.00016  -0.00002   0.00013   2.91832
   R18        2.07358   0.00001   0.00006   0.00004   0.00010   2.07369
   R19        2.07664   0.00000   0.00003   0.00002   0.00005   2.07669
   R20        2.07486  -0.00001   0.00001  -0.00001   0.00000   2.07486
   R21        2.92993  -0.00002  -0.00044  -0.00018  -0.00062   2.92931
   R22        2.07593   0.00002  -0.00004   0.00006   0.00002   2.07595
   R23        2.07317   0.00002  -0.00001   0.00001   0.00000   2.07317
   R24        2.87140  -0.00002   0.00047   0.00020   0.00068   2.87207
   R25        2.06929  -0.00001   0.00011   0.00003   0.00014   2.06943
   R26        2.07581  -0.00003   0.00009  -0.00002   0.00007   2.07588
   R27        2.38075   0.00010  -0.00021   0.00024   0.00003   2.38079
   R28        2.56679  -0.00007  -0.00004  -0.00047  -0.00051   2.56629
   R29        4.43906  -0.00013   0.01089   0.00652   0.01742   4.45648
   R30        2.10534  -0.00032   0.00028   0.00243   0.00272   2.10806
   R31        2.91880   0.00000  -0.00006  -0.00008  -0.00015   2.91865
   R32        2.07157   0.00001   0.00004   0.00000   0.00004   2.07161
   R33        2.07049   0.00000   0.00002  -0.00002   0.00001   2.07050
   R34        2.07383   0.00000  -0.00002   0.00001  -0.00001   2.07381
   R35        2.84795   0.00000   0.00004  -0.00004  -0.00001   2.84795
   R36        2.07918   0.00000   0.00004  -0.00001   0.00003   2.07921
   R37        2.08011   0.00001  -0.00001   0.00001   0.00000   2.08011
   R38        2.61957  -0.00004  -0.00014   0.00000  -0.00015   2.61942
   R39        2.65698   0.00007   0.00013   0.00010   0.00023   2.65722
   R40        2.65525  -0.00009   0.00024  -0.00005   0.00018   2.65543
   R41        2.03530   0.00000   0.00003   0.00000   0.00003   2.03532
   R42        2.59510   0.00006  -0.00009   0.00000  -0.00009   2.59501
   R43        1.91293   0.00000   0.00001   0.00001   0.00003   1.91295
   R44        2.53359  -0.00009   0.00009  -0.00003   0.00005   2.53364
   R45        2.03939  -0.00001   0.00009   0.00005   0.00015   2.03954
   R46        3.92538  -0.00011  -0.00226  -0.00025  -0.00252   3.92286
   R47        2.91592  -0.00003  -0.00015  -0.00009  -0.00024   2.91569
   R48        2.07270   0.00000   0.00001   0.00002   0.00003   2.07272
   R49        2.07242   0.00002   0.00002   0.00002   0.00004   2.07246
   R50        2.07032   0.00000   0.00000   0.00000  -0.00001   2.07031
   R51        2.84353   0.00001  -0.00007   0.00003  -0.00003   2.84350
   R52        2.07905  -0.00001   0.00003   0.00001   0.00005   2.07910
   R53        2.07905   0.00002   0.00006   0.00000   0.00005   2.07910
   R54        2.62040  -0.00008  -0.00004  -0.00008  -0.00012   2.62028
   R55        2.65490   0.00009   0.00004   0.00011   0.00015   2.65504
   R56        2.64624   0.00008   0.00042   0.00019   0.00061   2.64685
   R57        2.03451  -0.00003  -0.00003  -0.00003  -0.00006   2.03445
   R58        2.59542  -0.00002   0.00008   0.00001   0.00009   2.59551
   R59        1.91297   0.00000   0.00000   0.00000   0.00000   1.91297
   R60        2.52763  -0.00006  -0.00034  -0.00011  -0.00044   2.52719
   R61        2.03476   0.00002  -0.00003  -0.00003  -0.00006   2.03470
   R62        3.78890  -0.00006   0.00077  -0.00015   0.00063   3.78952
   R63        1.85522  -0.00003  -0.00002  -0.00024  -0.00026   1.85497
   R64        2.52905  -0.00118   0.00019  -0.00599  -0.00580   2.52325
   R65        3.62497  -0.00008  -0.00097  -0.00019  -0.00116   3.62381
   R66        2.38273  -0.00005  -0.00001  -0.00003  -0.00005   2.38269
   R67        2.60075   0.00012  -0.00001  -0.00002  -0.00003   2.60072
   R68        2.87351   0.00003   0.00005   0.00008   0.00013   2.87364
   R69        6.16063   0.00012   0.02511   0.01163   0.03674   6.19737
   R70        2.76208   0.00004  -0.00008   0.00002  -0.00006   2.76202
   R71        1.91381  -0.00001   0.00000   0.00000   0.00000   1.91381
   R72        2.90082  -0.00001   0.00005  -0.00005   0.00001   2.90082
   R73        2.07033   0.00002  -0.00004  -0.00002  -0.00006   2.07027
   R74        2.07248   0.00001   0.00006   0.00001   0.00007   2.07255
   R75        2.41453  -0.00033   0.00000  -0.00017  -0.00017   2.41436
   R76        2.55318   0.00014  -0.00020   0.00011  -0.00009   2.55309
   R77        4.24669  -0.00019  -0.00205   0.00062  -0.00144   4.24525
   R78        1.91768  -0.00002   0.00001  -0.00001   0.00000   1.91768
   R79        2.78614  -0.00003   0.00032  -0.00002   0.00030   2.78645
   R80        2.07012   0.00000   0.00002   0.00000   0.00002   2.07014
   R81        2.06269   0.00000  -0.00004   0.00001  -0.00003   2.06266
   R82        2.07065   0.00003  -0.00006   0.00000  -0.00006   2.07059
   R83        2.07174   0.00000   0.00001  -0.00001   0.00000   2.07174
   R84        2.06903   0.00000  -0.00003   0.00000  -0.00003   2.06900
   R85        2.06968   0.00000   0.00001   0.00001   0.00002   2.06971
    A1        1.92406   0.00002  -0.00022   0.00012  -0.00009   1.92396
    A2        1.93328   0.00001   0.00015  -0.00004   0.00011   1.93339
    A3        1.95092   0.00001  -0.00026   0.00007  -0.00019   1.95073
    A4        1.88931  -0.00002   0.00010  -0.00007   0.00003   1.88934
    A5        1.87741  -0.00001   0.00025  -0.00004   0.00021   1.87762
    A6        1.88676  -0.00001   0.00000  -0.00005  -0.00005   1.88671
    A7        1.98354  -0.00008   0.00024  -0.00015   0.00010   1.98364
    A8        1.90740   0.00003   0.00013   0.00005   0.00018   1.90758
    A9        1.90766   0.00002  -0.00022   0.00003  -0.00020   1.90746
   A10        1.88350   0.00002   0.00021   0.00005   0.00025   1.88376
   A11        1.92079   0.00002  -0.00029   0.00002  -0.00027   1.92051
   A12        1.85650  -0.00001  -0.00008   0.00002  -0.00007   1.85644
   A13        2.30895  -0.00001   0.00036  -0.00005   0.00031   2.30926
   A14        2.14394   0.00001  -0.00041   0.00014  -0.00027   2.14367
   A15        1.83016   0.00000   0.00006  -0.00008  -0.00003   1.83013
   A16        1.91869   0.00000  -0.00006   0.00001  -0.00004   1.91865
   A17        2.24183  -0.00002  -0.00004   0.00014   0.00010   2.24192
   A18        2.12266   0.00002   0.00009  -0.00014  -0.00005   2.12261
   A19        1.89516   0.00002  -0.00002   0.00016   0.00014   1.89530
   A20        2.19125   0.00000  -0.00009  -0.00007  -0.00016   2.19110
   A21        2.19677  -0.00002   0.00011  -0.00010   0.00001   2.19679
   A22        1.92370  -0.00003   0.00003  -0.00025  -0.00021   1.92349
   A23        2.16107   0.00000  -0.00006   0.00005  -0.00001   2.16107
   A24        2.19841   0.00003   0.00003   0.00019   0.00022   2.19863
   A25        1.85706   0.00001  -0.00001   0.00015   0.00013   1.85719
   A26        2.23668  -0.00010   0.00116  -0.00013   0.00102   2.23771
   A27        2.18591   0.00009  -0.00144  -0.00005  -0.00151   2.18440
   A28        1.93983   0.00004  -0.00028   0.00006  -0.00022   1.93961
   A29        1.93500   0.00002   0.00001   0.00008   0.00010   1.93510
   A30        1.93169  -0.00006   0.00037  -0.00020   0.00018   1.93187
   A31        1.88988  -0.00002   0.00001  -0.00004  -0.00004   1.88984
   A32        1.88277   0.00001  -0.00008   0.00004  -0.00004   1.88272
   A33        1.88268   0.00002  -0.00003   0.00006   0.00002   1.88270
   A34        1.97007   0.00006  -0.00047   0.00015  -0.00031   1.96976
   A35        1.91464   0.00000  -0.00015   0.00015   0.00000   1.91464
   A36        1.91311  -0.00002   0.00005  -0.00020  -0.00015   1.91296
   A37        1.89479  -0.00001   0.00026   0.00024   0.00050   1.89529
   A38        1.89539  -0.00003   0.00039  -0.00029   0.00010   1.89549
   A39        1.87322   0.00000  -0.00006  -0.00007  -0.00012   1.87309
   A40        1.93223   0.00000   0.00026   0.00010   0.00038   1.93261
   A41        1.93919  -0.00001   0.00018  -0.00007   0.00011   1.93929
   A42        1.90697  -0.00006   0.00088  -0.00027   0.00060   1.90756
   A43        1.90482   0.00001  -0.00033   0.00004  -0.00030   1.90452
   A44        1.89062   0.00003  -0.00039   0.00008  -0.00031   1.89031
   A45        1.88888   0.00004  -0.00063   0.00012  -0.00051   1.88837
   A46        2.14433  -0.00002  -0.00003  -0.00035  -0.00038   2.14395
   A47        2.00827   0.00010  -0.00026   0.00028   0.00003   2.00830
   A48        2.12972  -0.00008   0.00026   0.00005   0.00029   2.13001
   A49        1.77700  -0.00026  -0.00093  -0.00056  -0.00149   1.77551
   A50        1.91349   0.00016   0.00075  -0.00042   0.00032   1.91381
   A51        1.93721   0.00000   0.00011   0.00001   0.00012   1.93733
   A52        1.92178   0.00000  -0.00004  -0.00001  -0.00005   1.92173
   A53        1.94214   0.00000   0.00015  -0.00002   0.00013   1.94227
   A54        1.88890   0.00000  -0.00015  -0.00003  -0.00018   1.88872
   A55        1.89175   0.00000  -0.00011   0.00002  -0.00009   1.89166
   A56        1.88025   0.00000   0.00003   0.00003   0.00006   1.88031
   A57        1.97852  -0.00002   0.00029  -0.00010   0.00018   1.97870
   A58        1.90059   0.00000   0.00000  -0.00009  -0.00008   1.90051
   A59        1.90688   0.00000   0.00004   0.00010   0.00014   1.90702
   A60        1.90213   0.00001  -0.00022   0.00003  -0.00019   1.90194
   A61        1.91459   0.00001  -0.00012   0.00001  -0.00010   1.91449
   A62        1.85717   0.00000  -0.00002   0.00005   0.00003   1.85720
   A63        2.31812   0.00001   0.00049   0.00008   0.00056   2.31868
   A64        2.13804  -0.00002  -0.00041  -0.00021  -0.00061   2.13742
   A65        1.82688   0.00001  -0.00007   0.00011   0.00004   1.82693
   A66        1.91232   0.00003   0.00003  -0.00003  -0.00001   1.91232
   A67        2.24937  -0.00003   0.00008   0.00000   0.00008   2.24945
   A68        2.12090   0.00001  -0.00011   0.00004  -0.00007   2.12083
   A69        1.90704  -0.00009   0.00015  -0.00020  -0.00005   1.90699
   A70        2.18818   0.00002  -0.00002   0.00006   0.00003   2.18821
   A71        2.18733   0.00006  -0.00016   0.00015  -0.00001   2.18732
   A72        1.90711   0.00004  -0.00010   0.00016   0.00006   1.90717
   A73        2.19822   0.00000  -0.00014  -0.00024  -0.00038   2.19784
   A74        2.17657  -0.00004   0.00016  -0.00001   0.00015   2.17672
   A75        1.87137   0.00002  -0.00001  -0.00003  -0.00004   1.87133
   A76        2.18812   0.00001  -0.00084  -0.00061  -0.00144   2.18668
   A77        2.19389  -0.00002   0.00092   0.00060   0.00155   2.19544
   A78        1.94187  -0.00001   0.00009  -0.00006   0.00003   1.94190
   A79        1.94085   0.00003   0.00009   0.00007   0.00017   1.94101
   A80        1.92492   0.00000  -0.00012   0.00007  -0.00005   1.92487
   A81        1.89053  -0.00001  -0.00007  -0.00003  -0.00010   1.89043
   A82        1.87759   0.00000   0.00005   0.00005   0.00010   1.87769
   A83        1.88593  -0.00001  -0.00005  -0.00011  -0.00016   1.88577
   A84        1.96243   0.00001   0.00040   0.00005   0.00045   1.96288
   A85        1.90744   0.00000   0.00000  -0.00003  -0.00003   1.90741
   A86        1.90615   0.00000  -0.00001   0.00002   0.00000   1.90616
   A87        1.91154  -0.00001  -0.00020   0.00000  -0.00020   1.91134
   A88        1.91663  -0.00001  -0.00024  -0.00006  -0.00030   1.91634
   A89        1.85661   0.00000   0.00003   0.00002   0.00004   1.85666
   A90        2.30626   0.00008   0.00070   0.00029   0.00098   2.30725
   A91        2.14860  -0.00008  -0.00078  -0.00022  -0.00100   2.14760
   A92        1.82831   0.00000   0.00008  -0.00006   0.00002   1.82833
   A93        1.91126   0.00001  -0.00024   0.00016  -0.00008   1.91119
   A94        2.25483   0.00000   0.00009   0.00001   0.00010   2.25493
   A95        2.11704  -0.00002   0.00014  -0.00017  -0.00003   2.11701
   A96        1.90268  -0.00004   0.00004  -0.00008  -0.00004   1.90264
   A97        2.19012   0.00001   0.00016   0.00001   0.00018   2.19030
   A98        2.19031   0.00003  -0.00019   0.00008  -0.00011   2.19020
   A99        1.90909   0.00005  -0.00006   0.00022   0.00016   1.90925
   A100       2.19832  -0.00001  -0.00012  -0.00005  -0.00017   2.19816
   A101       2.17573  -0.00004   0.00018  -0.00016   0.00002   2.17574
   A102       1.87341  -0.00003   0.00018  -0.00023  -0.00005   1.87336
   A103       2.22939  -0.00009  -0.00223  -0.00094  -0.00317   2.22622
   A104       2.17780   0.00011   0.00195   0.00108   0.00303   2.18083
   A105       1.76067   0.00010   0.00168   0.00224   0.00388   1.76455
   A106       1.99994   0.00008   0.00111   0.00158   0.00267   2.00262
   A107       2.28185  -0.00015   0.00093  -0.00115  -0.00025   2.28159
   A108       2.02582  -0.00008  -0.00322  -0.00349  -0.00669   2.01912
   A109       2.13025   0.00000   0.00029  -0.00016   0.00014   2.13039
   A110       2.12679   0.00003  -0.00024   0.00009  -0.00015   2.12665
   A111       2.02600  -0.00003  -0.00005   0.00005  -0.00001   2.02599
   A112       2.01956  -0.00004  -0.00396  -0.00160  -0.00555   2.01401
   A113       2.14414  -0.00001   0.00046  -0.00021   0.00025   2.14439
   A114       2.07105   0.00002  -0.00028   0.00010  -0.00018   2.07087
   A115       2.06799   0.00000  -0.00020   0.00010  -0.00010   2.06789
   A116       1.97937   0.00002  -0.00007   0.00001  -0.00006   1.97931
   A117       1.89491   0.00001  -0.00041  -0.00012  -0.00054   1.89437
   A118       1.91154  -0.00001   0.00000   0.00017   0.00017   1.91171
   A119       1.83762  -0.00004   0.00084  -0.00014   0.00070   1.83832
   A120       1.93977   0.00001  -0.00028   0.00022  -0.00007   1.93971
   A121       1.89734   0.00000  -0.00006  -0.00017  -0.00023   1.89711
   A122       2.10804  -0.00005  -0.00037  -0.00006  -0.00041   2.10763
   A123       2.03266   0.00004   0.00030  -0.00020   0.00010   2.03276
   A124       2.14203   0.00001   0.00003   0.00026   0.00028   2.14231
   A125       2.03659   0.00016   0.00126   0.00129   0.00255   2.03914
   A126       2.06428   0.00001   0.00041  -0.00007   0.00033   2.06461
   A127       2.16271  -0.00009  -0.00031  -0.00001  -0.00033   2.16239
   A128       2.04460   0.00007  -0.00008   0.00003  -0.00004   2.04455
   A129       1.91991   0.00007  -0.00002   0.00028   0.00026   1.92016
   A130       1.89145  -0.00002  -0.00028  -0.00003  -0.00032   1.89114
   A131       1.91417  -0.00001   0.00007  -0.00048  -0.00041   1.91376
   A132       1.91087   0.00000   0.00010   0.00009   0.00019   1.91106
   A133       1.92148   0.00000   0.00020   0.00025   0.00045   1.92193
   A134       1.90563  -0.00004  -0.00008  -0.00011  -0.00019   1.90544
   A135       1.90318   0.00003  -0.00017   0.00018   0.00001   1.90319
   A136       1.90524  -0.00003   0.00001  -0.00020  -0.00020   1.90504
   A137       1.97883   0.00001   0.00009   0.00005   0.00014   1.97897
   A138       1.87337   0.00000   0.00011   0.00000   0.00011   1.87348
   A139       1.89532  -0.00001   0.00000   0.00005   0.00004   1.89536
   A140       1.90503   0.00000  -0.00004  -0.00007  -0.00011   1.90492
   A141       1.85986   0.00012   0.00255   0.00291   0.00546   1.86532
   A142       1.60349   0.00000   0.00002   0.00088   0.00090   1.60439
   A143       1.70647   0.00013   0.00042  -0.00125  -0.00081   1.70565
   A144       1.75967   0.00000   0.00170   0.00073   0.00243   1.76210
   A145       1.66911   0.00005   0.00021   0.00071   0.00089   1.67000
   A146       1.56036  -0.00013   0.00051  -0.00119  -0.00068   1.55967
   A147       1.35392  -0.00008  -0.00225  -0.00193  -0.00418   1.34974
   A148       1.39538  -0.00010   0.00033   0.00053   0.00085   1.39623
   A149       1.50849   0.00008  -0.00241  -0.00014  -0.00254   1.50595
   A150       1.56913  -0.00004  -0.00090  -0.00029  -0.00120   1.56793
   A151       1.46274  -0.00008   0.00071   0.00010   0.00080   1.46354
   A152       1.32190  -0.00001  -0.00227  -0.00170  -0.00398   1.31792
   A153       3.14496   0.00011  -0.00154   0.00349   0.00194   3.14689
   A154       3.21378   0.00005   0.00030   0.00098   0.00128   3.21506
   A155       3.61954   0.00012   0.00424   0.00364   0.00788   3.62742
   A156       3.30995   0.00014   0.00044  -0.00036   0.00009   3.31004
   A157       3.34342  -0.00018  -0.00049  -0.00327  -0.00375   3.33967
   A158       3.00255  -0.00010   0.00034   0.00158   0.00192   3.00446
   A159       3.08638  -0.00014   0.00202  -0.00124   0.00079   3.08717
   A160       3.28362  -0.00002   0.00140   0.00000   0.00140   3.28503
    D1        3.11683   0.00000   0.00036   0.00069   0.00105   3.11788
    D2        1.01196   0.00001  -0.00015   0.00069   0.00053   1.01249
    D3       -1.01323  -0.00001   0.00000   0.00063   0.00062  -1.01261
    D4        1.02612   0.00001   0.00029   0.00073   0.00101   1.02713
    D5       -1.07874   0.00001  -0.00023   0.00072   0.00049  -1.07825
    D6       -3.10394   0.00000  -0.00008   0.00066   0.00058  -3.10336
    D7       -1.07917   0.00001   0.00036   0.00077   0.00114  -1.07804
    D8        3.09915   0.00001  -0.00016   0.00077   0.00061   3.09977
    D9        1.07396   0.00000   0.00000   0.00071   0.00070   1.07466
   D10       -1.98436  -0.00001   0.00293  -0.00061   0.00231  -1.98204
   D11        1.13640  -0.00001   0.00326   0.00033   0.00359   1.13999
   D12        0.13390  -0.00001   0.00340  -0.00061   0.00279   0.13669
   D13       -3.02853  -0.00001   0.00373   0.00034   0.00407  -3.02446
   D14        2.15289   0.00000   0.00326  -0.00055   0.00270   2.15559
   D15       -1.00955   0.00000   0.00359   0.00039   0.00398  -1.00556
   D16        3.12138  -0.00004   0.00064  -0.00168  -0.00103   3.12034
   D17       -0.02252  -0.00001  -0.00002   0.00012   0.00010  -0.02242
   D18       -0.00210  -0.00004   0.00035  -0.00250  -0.00215  -0.00425
   D19        3.13719  -0.00001  -0.00031  -0.00070  -0.00101   3.13618
   D20       -3.12537   0.00002  -0.00085   0.00127   0.00041  -3.12496
   D21        0.01709   0.00001  -0.00013   0.00037   0.00024   0.01733
   D22        0.00028   0.00002  -0.00059   0.00199   0.00140   0.00167
   D23       -3.14046   0.00001   0.00014   0.00109   0.00123  -3.13923
   D24        0.00318   0.00004   0.00002   0.00210   0.00212   0.00529
   D25       -3.05103   0.00003   0.00387   0.00258   0.00646  -3.04457
   D26       -3.13630   0.00002   0.00063   0.00045   0.00107  -3.13523
   D27        0.09268   0.00001   0.00448   0.00093   0.00542   0.09809
   D28        0.00174   0.00000   0.00063  -0.00076  -0.00013   0.00161
   D29       -3.13974  -0.00001   0.00022  -0.00053  -0.00030  -3.14004
   D30       -3.14072   0.00001  -0.00010   0.00014   0.00004  -3.14068
   D31        0.00099   0.00001  -0.00051   0.00038  -0.00013   0.00086
   D32       -0.00298  -0.00002  -0.00040  -0.00080  -0.00119  -0.00417
   D33        3.05449  -0.00003  -0.00395  -0.00127  -0.00521   3.04928
   D34        3.13850  -0.00002   0.00002  -0.00104  -0.00102   3.13748
   D35       -0.08723  -0.00002  -0.00353  -0.00151  -0.00503  -0.09226
   D36        1.70495  -0.00007  -0.00332  -0.00200  -0.00531   1.69964
   D37       -2.89502  -0.00001  -0.00293  -0.00080  -0.00373  -2.89875
   D38        0.10454   0.00001  -0.00434  -0.00079  -0.00514   0.09941
   D39       -1.38143   0.00007  -0.00534  -0.00076  -0.00610  -1.38753
   D40       -1.33395  -0.00008   0.00111  -0.00144  -0.00032  -1.33427
   D41        0.34927  -0.00001   0.00150  -0.00024   0.00126   0.35052
   D42       -2.93436   0.00000   0.00009  -0.00023  -0.00015  -2.93450
   D43        1.86285   0.00006  -0.00091  -0.00020  -0.00111   1.86175
   D44        1.08651  -0.00001  -0.00103  -0.00014  -0.00117   1.08535
   D45       -3.08124   0.00001  -0.00113   0.00038  -0.00074  -3.08199
   D46       -1.02858   0.00001  -0.00125   0.00027  -0.00098  -1.02957
   D47       -1.01643  -0.00001  -0.00086  -0.00018  -0.00103  -1.01746
   D48        1.09900   0.00001  -0.00095   0.00034  -0.00061   1.09839
   D49       -3.13152   0.00000  -0.00108   0.00023  -0.00085  -3.13237
   D50       -3.10492  -0.00001  -0.00107  -0.00017  -0.00124  -3.10616
   D51       -0.98949   0.00001  -0.00116   0.00035  -0.00082  -0.99031
   D52        1.06317   0.00001  -0.00129   0.00024  -0.00106   1.06211
   D53       -1.05756   0.00003  -0.00311   0.00429   0.00118  -1.05639
   D54        1.06199   0.00003  -0.00323   0.00436   0.00113   1.06312
   D55       -3.13832   0.00003  -0.00334   0.00429   0.00095  -3.13736
   D56        3.09897   0.00000  -0.00279   0.00382   0.00103   3.10000
   D57       -1.06467   0.00000  -0.00291   0.00390   0.00099  -1.06368
   D58        1.01822   0.00000  -0.00302   0.00383   0.00081   1.01902
   D59        1.06757   0.00002  -0.00307   0.00393   0.00086   1.06842
   D60       -3.09607   0.00002  -0.00320   0.00401   0.00081  -3.09526
   D61       -1.01319   0.00002  -0.00331   0.00394   0.00063  -1.01256
   D62       -0.94527   0.00001   0.00092   0.00068   0.00161  -0.94366
   D63        2.15244   0.00001   0.00010   0.00008   0.00018   2.15263
   D64       -3.08496   0.00002   0.00075   0.00068   0.00143  -3.08353
   D65        0.01276   0.00002  -0.00007   0.00007   0.00000   0.01276
   D66        1.14532  -0.00005   0.00191   0.00047   0.00238   1.14769
   D67       -2.04015  -0.00005   0.00108  -0.00014   0.00095  -2.03921
   D68        2.96601   0.00006  -0.00313  -0.00061  -0.00371   2.96230
   D69       -0.12870   0.00006  -0.00224   0.00003  -0.00218  -0.13088
   D70       -2.99326   0.00005   0.00331   0.00354   0.00685  -2.98641
   D71        0.10486   0.00006   0.00248   0.00293   0.00541   0.11028
   D72        0.05646  -0.00004  -0.00133  -0.00152  -0.00286   0.05359
   D73       -0.07528  -0.00001  -0.00371  -0.00161  -0.00536  -0.08064
   D74        2.22694   0.00021   0.00137   0.00502   0.00638   2.23332
   D75       -1.04061   0.00000   0.00014  -0.00010   0.00004  -1.04058
   D76        1.07982   0.00000   0.00006  -0.00019  -0.00014   1.07968
   D77        3.10158   0.00000   0.00006  -0.00013  -0.00007   3.10151
   D78       -3.13185   0.00000   0.00029  -0.00007   0.00022  -3.13163
   D79       -1.01141   0.00000   0.00020  -0.00016   0.00004  -1.01137
   D80        1.01034   0.00000   0.00021  -0.00010   0.00012   1.01046
   D81        1.06775   0.00000   0.00018  -0.00009   0.00009   1.06784
   D82       -3.09500   0.00000   0.00009  -0.00018  -0.00008  -3.09508
   D83       -1.07324   0.00000   0.00010  -0.00011  -0.00001  -1.07325
   D84       -0.21684   0.00001  -0.00003   0.00141   0.00139  -0.21545
   D85        2.90356  -0.00001   0.00031  -0.00016   0.00016   2.90372
   D86       -2.33641   0.00002  -0.00007   0.00157   0.00150  -2.33491
   D87        0.78399   0.00000   0.00027   0.00000   0.00027   0.78426
   D88        1.91989   0.00001   0.00014   0.00148   0.00162   1.92151
   D89       -1.24290  -0.00001   0.00048  -0.00008   0.00040  -1.24250
   D90        3.11850   0.00002   0.00031  -0.00014   0.00017   3.11868
   D91        0.01411  -0.00001   0.00018  -0.00032  -0.00014   0.01398
   D92       -0.00461   0.00004   0.00002   0.00123   0.00125  -0.00336
   D93       -3.10900   0.00001  -0.00011   0.00105   0.00094  -3.10806
   D94       -3.11678   0.00000  -0.00010  -0.00015  -0.00025  -3.11704
   D95       -0.01193  -0.00001  -0.00112   0.00011  -0.00101  -0.01294
   D96        0.00874  -0.00002   0.00016  -0.00133  -0.00117   0.00757
   D97        3.11359  -0.00003  -0.00086  -0.00108  -0.00193   3.11166
   D98       -0.00118  -0.00004  -0.00019  -0.00069  -0.00089  -0.00207
   D99       -2.89416  -0.00006  -0.00086  -0.00061  -0.00146  -2.89562
   D100       3.10644  -0.00002  -0.00007  -0.00053  -0.00060   3.10583
   D101       0.21346  -0.00004  -0.00074  -0.00044  -0.00117   0.21228
   D102      -0.00990  -0.00001  -0.00029   0.00096   0.00067  -0.00923
   D103       3.07907  -0.00004  -0.00188  -0.00087  -0.00274   3.07633
   D104      -3.11477   0.00000   0.00072   0.00070   0.00142  -3.11334
   D105      -0.02580  -0.00003  -0.00086  -0.00112  -0.00198  -0.02778
   D106       0.00676   0.00003   0.00030  -0.00017   0.00013   0.00689
   D107       2.89869   0.00005   0.00061  -0.00047   0.00016   2.89884
   D108      -3.08301   0.00006   0.00187   0.00164   0.00350  -3.07951
   D109      -0.19108   0.00008   0.00218   0.00133   0.00353  -0.18755
   D110      -0.45292  -0.00001  -0.00312   0.00058  -0.00254  -0.45546
   D111      -2.08736  -0.00004  -0.00350  -0.00090  -0.00441  -2.09177
   D112       1.25633   0.00009  -0.00245  -0.00099  -0.00342   1.25290
   D113       2.82772   0.00009  -0.00346  -0.00100  -0.00445   2.82326
   D114       2.98229  -0.00004  -0.00369   0.00081  -0.00288   2.97941
   D115       1.34786  -0.00007  -0.00407  -0.00067  -0.00475   1.34311
   D116      -1.59165   0.00007  -0.00303  -0.00075  -0.00376  -1.59541
   D117      -0.02026   0.00006  -0.00404  -0.00077  -0.00480  -0.02505
   D118      -1.06185   0.00001  -0.00027   0.00032   0.00005  -1.06181
   D119       3.09478   0.00000  -0.00029   0.00030   0.00001   3.09479
   D120       1.07028   0.00000  -0.00032   0.00029  -0.00003   1.07025
   D121       1.04727   0.00000  -0.00024   0.00028   0.00005   1.04732
   D122      -1.07928   0.00000  -0.00025   0.00027   0.00002  -1.07926
   D123      -3.10379  -0.00001  -0.00028   0.00026  -0.00002  -3.10381
   D124       3.13920   0.00001  -0.00032   0.00024  -0.00007   3.13912
   D125       1.01264   0.00001  -0.00033   0.00023  -0.00011   1.01254
   D126      -1.01186   0.00000  -0.00036   0.00022  -0.00014  -1.01201
   D127       0.30074  -0.00001  -0.00553  -0.00574  -0.01128   0.28947
   D128      -2.84572   0.00001  -0.00627  -0.00475  -0.01102  -2.85674
   D129       2.42497   0.00000  -0.00540  -0.00575  -0.01115   2.41382
   D130      -0.72150   0.00002  -0.00614  -0.00475  -0.01089  -0.73239
   D131      -1.82544  -0.00001  -0.00562  -0.00576  -0.01137  -1.83681
   D132       1.31128   0.00001  -0.00636  -0.00476  -0.01112   1.30016
   D133      -3.13927  -0.00004  -0.00027  -0.00065  -0.00092  -3.14020
   D134       0.01342  -0.00003  -0.00063   0.00005  -0.00057   0.01285
   D135       0.00654  -0.00006   0.00037  -0.00151  -0.00114   0.00540
   D136      -3.12395  -0.00005   0.00001  -0.00081  -0.00079  -3.12474
   D137       3.13842   0.00004   0.00059   0.00043   0.00102   3.13944
   D138       0.00942   0.00001  -0.00059  -0.00042  -0.00101   0.00842
   D139      -0.00691   0.00006   0.00003   0.00119   0.00122  -0.00569
   D140      -3.13590   0.00003  -0.00115   0.00034  -0.00081  -3.13671
   D141      -0.00384   0.00004  -0.00064   0.00129   0.00066  -0.00318
   D142       3.06265   0.00003  -0.00194   0.00007  -0.00186   3.06079
   D143       3.12768   0.00003  -0.00032   0.00066   0.00034   3.12802
   D144      -0.08901   0.00002  -0.00162  -0.00057  -0.00218  -0.09119
   D145       0.00482  -0.00003  -0.00043  -0.00043  -0.00086   0.00396
   D146      -3.12736  -0.00003  -0.00104  -0.00099  -0.00202  -3.12938
   D147       3.13381   0.00000   0.00075   0.00041   0.00117   3.13498
   D148       0.00163   0.00001   0.00015  -0.00014   0.00001   0.00164
   D149      -0.00064   0.00000   0.00065  -0.00052   0.00013  -0.00051
   D150      -3.06992   0.00002   0.00212   0.00077   0.00290  -3.06703
   D151       3.13169  -0.00001   0.00124   0.00003   0.00127   3.13296
   D152       0.06240   0.00001   0.00271   0.00132   0.00404   0.06644
   D153      -1.42663  -0.00001  -0.00230   0.00188  -0.00043  -1.42706
   D154       0.43820   0.00011   0.00028   0.00496   0.00523   0.44343
   D155       1.76964   0.00001  -0.00204   0.00292   0.00088   1.77053
   D156       3.09848  -0.00001  -0.00395   0.00120  -0.00275   3.09573
   D157       1.62766  -0.00004  -0.00393   0.00038  -0.00355   1.62410
   D158      -2.79069   0.00009  -0.00135   0.00346   0.00210  -2.78859
   D159      -1.45925  -0.00002  -0.00366   0.00142  -0.00224  -1.46150
   D160      -0.13041  -0.00004  -0.00558  -0.00030  -0.00588  -0.13629
   D161       0.04232  -0.00004   0.00328  -0.00029   0.00295   0.04527
   D162      -2.48777  -0.00001  -0.00093  -0.00254  -0.00355  -2.49132
   D163       1.86544   0.00015   0.00707   0.00557   0.01264   1.87809
   D164       0.00429   0.00004   0.00442   0.00283   0.00725   0.01154
   D165      -1.34963   0.00012   0.00666   0.00475   0.01142  -1.33821
   D166      -2.67023   0.00012   0.00883   0.00643   0.01527  -2.65496
   D167      -0.43698   0.00003   0.00090   0.00040   0.00130  -0.43568
   D168      -2.29813  -0.00008  -0.00175  -0.00233  -0.00409  -2.30222
   D169       2.63113   0.00000   0.00049  -0.00041   0.00007   2.63121
   D170       1.31054   0.00001   0.00266   0.00126   0.00392   1.31446
   D171       0.86806   0.00000  -0.00027   0.00187   0.00159   0.86965
   D172      -2.29251  -0.00001   0.00004   0.00086   0.00090  -2.29162
   D173       0.03532  -0.00001  -0.00037  -0.00017  -0.00055   0.03477
   D174      -3.11194  -0.00004  -0.00178  -0.00162  -0.00341  -3.11535
   D175      -3.08832   0.00000  -0.00067   0.00078   0.00011  -3.08821
   D176       0.04760  -0.00004  -0.00208  -0.00067  -0.00275   0.04485
   D177      -1.14575   0.00001  -0.00028   0.00092   0.00063  -1.14511
   D178       0.89593   0.00001  -0.00024   0.00090   0.00066   0.89659
   D179       3.02364  -0.00001  -0.00022   0.00070   0.00048   3.02412
   D180       1.97793   0.00000   0.00002  -0.00004  -0.00002   1.97791
   D181      -2.26357   0.00000   0.00006  -0.00006   0.00001  -2.26356
   D182      -0.13586  -0.00001   0.00008  -0.00026  -0.00018  -0.13604
   D183       3.08895   0.00009  -0.00201  -0.00175  -0.00378   3.08517
   D184       1.37655  -0.00001  -0.00262  -0.00276  -0.00538   1.37117
   D185      -1.63376  -0.00004  -0.00130  -0.00291  -0.00421  -1.63797
   D186      -0.17404  -0.00012  -0.00040  -0.00277  -0.00318  -0.17723
   D187      -1.68420   0.00000  -0.00315  -0.00105  -0.00421  -1.68841
   D188       0.35174  -0.00003  -0.00242  -0.00130  -0.00372   0.34802
   D189       2.42109  -0.00003  -0.00274  -0.00147  -0.00421   2.41687
   D190       1.46306   0.00003  -0.00175   0.00039  -0.00136   1.46170
   D191      -2.78419   0.00001  -0.00102   0.00015  -0.00087  -2.78506
   D192      -0.71484   0.00001  -0.00133  -0.00003  -0.00136  -0.71620
   D193       0.79960   0.00004   0.00146  -0.00092   0.00054   0.80014
   D194      -2.37319  -0.00003   0.00057  -0.00117  -0.00060  -2.37379
   D195      -1.26969   0.00004   0.00146  -0.00069   0.00077  -1.26892
   D196       1.84070  -0.00004   0.00058  -0.00094  -0.00036   1.84034
   D197       2.96219   0.00006   0.00119  -0.00052   0.00067   2.96286
   D198      -0.21061  -0.00002   0.00030  -0.00077  -0.00047  -0.21107
   D199       1.20830   0.00003   0.00298   0.00272   0.00569   1.21399
   D200      -1.90009   0.00011   0.00392   0.00299   0.00690  -1.89318
   D201      -0.00839   0.00007   0.00044   0.00036   0.00080  -0.00759
   D202      -2.98202   0.00009   0.00032   0.00075   0.00107  -2.98095
   D203       3.10134  -0.00001  -0.00048   0.00010  -0.00038   3.10096
   D204       0.12771   0.00001  -0.00059   0.00049  -0.00010   0.12760
   D205       2.03201   0.00005  -0.00146  -0.00130  -0.00276   2.02925
   D206      -2.65896   0.00006  -0.00198  -0.00047  -0.00247  -2.66143
   D207       0.34317  -0.00007  -0.00187   0.00002  -0.00186   0.34130
   D208      -1.25347  -0.00006  -0.00101   0.00015  -0.00087  -1.25434
   D209      -2.30072   0.00002   0.00326   0.00242   0.00568  -2.29505
   D210      -0.21217   0.00004   0.00319   0.00267   0.00587  -0.20630
   D211       1.86667  -0.00002   0.00297   0.00224   0.00522   1.87189
   D212       1.00709   0.00004   0.00310   0.00282   0.00592   1.01300
   D213       3.09564   0.00006   0.00304   0.00307   0.00611   3.10174
   D214      -1.10870   0.00000   0.00281   0.00264   0.00546  -1.10325
         Item               Value     Threshold  Converged?
 Maximum Force            0.001183     0.000450     NO 
 RMS     Force            0.000079     0.000300     YES
 Maximum Displacement     0.038394     0.001800     NO 
 RMS     Displacement     0.007754     0.001200     NO 
 Predicted change in Energy=-1.459804D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.559408   -3.082496   -2.656035
      2          6           0       -3.818239   -1.842747   -3.225738
      3          6           0       -2.465428   -1.613095   -2.610433
      4          6           0       -1.965848   -0.600486   -1.803087
      5          7           0       -1.395736   -2.508092   -2.768679
      6          6           0       -0.313286   -2.025460   -2.070932
      7          7           0       -0.627740   -0.869565   -1.470229
      8          6           0       -5.367528   -0.396843    0.139791
      9          6           0       -5.868669    0.855243    0.892134
     10          6           0       -5.107537    2.144319    0.489826
     11          6           0       -3.625665    2.013372    0.800968
     12          8           0       -3.191944    1.705951    1.943167
     13          8           0       -2.796726    2.198408   -0.258674
     14          6           0       -2.503872   -2.925672    4.029436
     15          6           0       -1.096633   -2.557178    4.548391
     16          6           0       -0.268762   -1.797992    3.543641
     17          6           0       -0.422909   -1.552477    2.188155
     18          7           0        0.916596   -1.127881    3.894501
     19          6           0        1.430473   -0.504781    2.783912
     20          7           0        0.637628   -0.751776    1.731303
     21          6           0        4.158226   -4.706712   -0.535978
     22          6           0        4.784815   -3.490414   -1.249137
     23          6           0        3.896074   -2.277025   -1.204495
     24          6           0        2.798590   -1.954783   -0.420706
     25          7           0        4.074367   -1.165340   -2.044949
     26          6           0        3.107233   -0.231683   -1.763167
     27          7           0        2.322182   -0.687980   -0.781363
     28          1           0       -5.545582   -3.183058   -3.124380
     29          1           0       -4.701618   -2.986915   -1.573830
     30          1           0       -4.005318   -4.011529   -2.846678
     31          1           0       -4.424287   -0.947143   -3.051712
     32          1           0       -3.723449   -1.945703   -4.317106
     33          1           0       -2.469640    0.284753   -1.448531
     34          1           0       -1.419977   -3.364217   -3.307355
     35          1           0        0.641739   -2.522110   -2.027062
     36          1           0       -4.314567   -0.602080    0.370708
     37          1           0       -5.462671   -0.264815   -0.947028
     38          1           0       -5.953392   -1.280755    0.424391
     39          1           0       -6.938710    1.003605    0.692624
     40          1           0       -5.755713    0.705009    1.972985
     41          1           0       -5.232504    2.359638   -0.576597
     42          1           0       -5.506112    2.994219    1.060378
     43          1           0       -3.071690   -2.026947    3.761781
     44          1           0       -3.061309   -3.465213    4.803147
     45          1           0       -2.445486   -3.574070    3.145984
     46          1           0       -1.200857   -1.948483    5.459010
     47          1           0       -0.567723   -3.475225    4.846861
     48          1           0       -1.218696   -1.861234    1.531327
     49          1           0        1.310302   -1.082277    4.825978
     50          1           0        2.302068    0.131331    2.761072
     51          1           0        3.977298   -4.495934    0.525102
     52          1           0        3.205048   -4.990173   -0.998416
     53          1           0        4.832207   -5.568611   -0.591965
     54          1           0        4.996457   -3.752564   -2.296490
     55          1           0        5.755148   -3.258889   -0.785108
     56          1           0        2.333008   -2.524440    0.365270
     57          1           0        4.793549   -1.071769   -2.751188
     58          1           0        2.984255    0.718805   -2.253847
     59          8           0       -0.620570    1.479963    0.576144
     60          1           0       -0.908933    1.315123    1.499846
     61          1           0       -1.753869    1.925877    0.028718
     62          6           0        3.642503    2.683005    1.022218
     63          8           0        3.006959    1.789452    1.644653
     64          7           0        3.003652    3.668965    0.305426
     65          6           0        1.548194    3.786532    0.241504
     66          6           0        0.938356    3.137960   -1.009027
     67          8           0        1.305032    1.973592   -1.386021
     68          7           0       -0.018490    3.845576   -1.648581
     69          1           0        1.117224    3.242648    1.089244
     70          1           0        1.261838    4.842397    0.319005
     71          1           0        3.565399    4.347579   -0.194151
     72          1           0       -0.282441    4.749302   -1.269883
     73          6           0       -0.848078    3.305910   -2.741635
     74          1           0       -0.861631    4.006940   -3.583315
     75          1           0       -0.415999    2.357069   -3.064765
     76          1           0       -1.867465    3.132292   -2.379300
     77          6           0        5.161663    2.747932    1.041159
     78          1           0        5.497446    2.972474    2.060348
     79          1           0        5.566478    1.766657    0.772914
     80          1           0        5.572983    3.503634    0.363451
     81         29           0        0.689048    0.246618   -0.088006
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0975642      0.0705135      0.0645658
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5157.4823284193 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33969 LenP2D=  123324.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002486   -0.000470    0.000196 Ang=   0.29 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47951576     A.U. after   16 cycles
            NFock= 16  Conv=0.26D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33969 LenP2D=  123324.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000056858   -0.000042782    0.000047720
      3        6           0.000096014   -0.000121807    0.000104206
      4        6          -0.000097529    0.000126815   -0.000161197
      5        7          -0.000016496    0.000050851   -0.000048975
      6        6          -0.000123546    0.000032195    0.000035007
      7        7           0.000415900   -0.000133710   -0.000018393
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000037864    0.000144189    0.000116487
     10        6           0.000126592   -0.000432058   -0.000103874
     11        6          -0.000183693    0.000025299    0.000272130
     12        8           0.000129189    0.000026964   -0.000121407
     13        8           0.000433656    0.000203009   -0.000106655
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000012027   -0.000027721   -0.000004416
     16        6          -0.000057952   -0.000036750   -0.000030813
     17        6           0.000142534   -0.000009015    0.000063549
     18        7           0.000073997    0.000074964   -0.000017152
     19        6          -0.000013084   -0.000071013    0.000093853
     20        7          -0.000137304   -0.000111902   -0.000333394
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000012217    0.000030773    0.000011695
     23        6          -0.000058934    0.000081005   -0.000059393
     24        6           0.000131300   -0.000032825    0.000060898
     25        7          -0.000045623   -0.000196235   -0.000001976
     26        6           0.000129149    0.000026626    0.000029916
     27        7          -0.000095549    0.000212763   -0.000302079
     28        1           0.000002015    0.000029145   -0.000004571
     29        1          -0.000016051    0.000004696   -0.000010324
     30        1          -0.000001374    0.000034529    0.000007924
     31        1           0.000012278    0.000023195   -0.000014696
     32        1          -0.000018192   -0.000017076   -0.000012885
     33        1          -0.000035660    0.000001325    0.000013888
     34        1           0.000011514    0.000006620   -0.000015773
     35        1           0.000002320    0.000009752    0.000002433
     36        1          -0.000006342    0.000001690    0.000017974
     37        1           0.000010791    0.000010161   -0.000015538
     38        1          -0.000028871   -0.000022296   -0.000029315
     39        1          -0.000015613   -0.000025288    0.000004519
     40        1           0.000003803   -0.000011548   -0.000027791
     41        1          -0.000011462    0.000053508   -0.000009673
     42        1          -0.000039129    0.000153457   -0.000037298
     43        1           0.000011109   -0.000003752   -0.000004550
     44        1           0.000004158    0.000001466    0.000010065
     45        1           0.000007471    0.000006992    0.000003194
     46        1          -0.000000900    0.000012886    0.000001135
     47        1          -0.000011261    0.000006023   -0.000000950
     48        1          -0.000012657    0.000021265   -0.000022213
     49        1           0.000002151    0.000031800    0.000020023
     50        1          -0.000048701   -0.000026986   -0.000002890
     51        1           0.000000432   -0.000003702    0.000000075
     52        1          -0.000012279    0.000015377   -0.000001846
     53        1          -0.000002491    0.000003240   -0.000003630
     54        1           0.000009775   -0.000006566   -0.000016609
     55        1           0.000000023   -0.000001800   -0.000012366
     56        1          -0.000030577    0.000003786    0.000049257
     57        1           0.000001420    0.000026166    0.000020407
     58        1          -0.000051046   -0.000032615    0.000013161
     59        8          -0.001265110   -0.000335951    0.000188737
     60        1           0.000080117   -0.000132299   -0.000063479
     61        1           0.000660783    0.000327118   -0.000265501
     62        6           0.000067583    0.000217509   -0.000115648
     63        8           0.000082736   -0.000069770    0.000001724
     64        7           0.000020322   -0.000153556    0.000097313
     65        6          -0.000036748   -0.000023420    0.000005065
     66        6           0.000322058    0.000222307    0.000209247
     67        8          -0.000229051   -0.000156921   -0.000403815
     68        7          -0.000233729   -0.000075757    0.000127215
     69        1          -0.000034451    0.000032328    0.000012803
     70        1          -0.000002516    0.000020172   -0.000028534
     71        1          -0.000020533   -0.000005839   -0.000017849
     72        1           0.000032723    0.000033056   -0.000032168
     73        6           0.000071568   -0.000087490   -0.000102337
     74        1           0.000011053    0.000021043    0.000036798
     75        1          -0.000028824    0.000035089   -0.000008143
     76        1          -0.000016665    0.000025762    0.000015711
     77        6          -0.000011947   -0.000044853   -0.000004874
     78        1           0.000010071    0.000010106    0.000011465
     79        1           0.000006306    0.000008845    0.000008082
     80        1          -0.000003713    0.000004412    0.000009314
     81       29          -0.000102076    0.000112283    0.000912975
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001265110 RMS     0.000148344

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001119628 RMS     0.000074585
 Search for a local minimum.
 Step number  23 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23
 DE= -1.49D-05 DEPred=-1.46D-05 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 6.88D-02 DXNew= 3.0321D+00 2.0629D-01
 Trust test= 1.02D+00 RLast= 6.88D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  1  1  0
     Eigenvalues ---    0.00132   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00329   0.00349   0.00421   0.00490   0.00516
     Eigenvalues ---    0.00528   0.00542   0.00704   0.00721   0.00775
     Eigenvalues ---    0.00824   0.01006   0.01047   0.01273   0.01333
     Eigenvalues ---    0.01374   0.01405   0.01421   0.01477   0.01544
     Eigenvalues ---    0.01597   0.01701   0.01719   0.01806   0.01824
     Eigenvalues ---    0.01839   0.01881   0.01954   0.01974   0.02077
     Eigenvalues ---    0.02150   0.02183   0.02209   0.02263   0.02279
     Eigenvalues ---    0.02291   0.02318   0.02441   0.02622   0.02779
     Eigenvalues ---    0.02949   0.03275   0.03525   0.03621   0.03684
     Eigenvalues ---    0.04024   0.04040   0.04060   0.04327   0.04688
     Eigenvalues ---    0.04865   0.05009   0.05221   0.05333   0.05365
     Eigenvalues ---    0.05373   0.05378   0.05399   0.05420   0.05425
     Eigenvalues ---    0.05482   0.05511   0.05519   0.05532   0.05550
     Eigenvalues ---    0.05860   0.06364   0.06765   0.06881   0.07236
     Eigenvalues ---    0.07379   0.07435   0.07480   0.07633   0.07782
     Eigenvalues ---    0.07951   0.08307   0.08976   0.09188   0.09345
     Eigenvalues ---    0.09384   0.09500   0.09584   0.10115   0.10157
     Eigenvalues ---    0.10559   0.11540   0.11865   0.12352   0.12648
     Eigenvalues ---    0.12922   0.12954   0.13022   0.13354   0.13947
     Eigenvalues ---    0.14617   0.15877   0.15926   0.15961   0.15979
     Eigenvalues ---    0.15987   0.15991   0.15994   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16005   0.16007   0.16012
     Eigenvalues ---    0.16021   0.16025   0.16050   0.16083   0.16216
     Eigenvalues ---    0.16392   0.16639   0.18234   0.19225   0.20860
     Eigenvalues ---    0.21227   0.21713   0.21952   0.22183   0.22299
     Eigenvalues ---    0.22553   0.22768   0.22988   0.23077   0.23398
     Eigenvalues ---    0.23504   0.24046   0.24362   0.24686   0.24891
     Eigenvalues ---    0.24959   0.25284   0.25327   0.26188   0.27316
     Eigenvalues ---    0.27757   0.28101   0.28124   0.28175   0.28205
     Eigenvalues ---    0.29584   0.30574   0.31437   0.31524   0.31698
     Eigenvalues ---    0.33594   0.33627   0.33640   0.33683   0.33688
     Eigenvalues ---    0.33728   0.33755   0.33765   0.33791   0.33857
     Eigenvalues ---    0.33940   0.33977   0.33980   0.34026   0.34043
     Eigenvalues ---    0.34058   0.34073   0.34088   0.34095   0.34103
     Eigenvalues ---    0.34127   0.34164   0.34172   0.34175   0.34226
     Eigenvalues ---    0.34230   0.34259   0.34263   0.34284   0.34602
     Eigenvalues ---    0.34989   0.35086   0.35969   0.36267   0.36306
     Eigenvalues ---    0.36327   0.36341   0.36367   0.37427   0.39204
     Eigenvalues ---    0.39710   0.40198   0.42400   0.42540   0.42699
     Eigenvalues ---    0.45117   0.45163   0.45285   0.45493   0.45595
     Eigenvalues ---    0.45607   0.45701   0.45735   0.48734   0.48969
     Eigenvalues ---    0.48991   0.49252   0.50025   0.54835   0.55002
     Eigenvalues ---    0.55275   0.55667   0.56120   0.71668   0.71881
     Eigenvalues ---    0.748251000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-6.16244713D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.48246   -0.07707   -0.63593    0.06533    0.16522
 Iteration  1 RMS(Cart)=  0.00519030 RMS(Int)=  0.00001604
 Iteration  2 RMS(Cart)=  0.00003117 RMS(Int)=  0.00000992
 Iteration  3 RMS(Cart)=  0.00000031 RMS(Int)=  0.00000992
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442  -0.00009   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977   0.00008   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00003   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385  -0.00001   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00001   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00003   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473   0.00004   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831  -0.00002   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746  -0.00001   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00003   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00004   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231  -0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93417  -0.00004  -0.00005  -0.00010  -0.00015   2.93402
    R2        2.07181   0.00000   0.00000   0.00001   0.00001   2.07182
    R3        2.07055   0.00001  -0.00007   0.00003  -0.00003   2.07052
    R4        2.07566   0.00003  -0.00006   0.00005  -0.00001   2.07565
    R5        2.84178  -0.00002  -0.00007  -0.00007  -0.00014   2.84165
    R6        2.06982  -0.00002   0.00001  -0.00001   0.00000   2.06982
    R7        2.07927  -0.00001   0.00006  -0.00005   0.00001   2.07929
    R8        2.62309  -0.00005  -0.00016  -0.00008  -0.00023   2.62286
    R9        2.65256  -0.00001   0.00011   0.00000   0.00011   2.65267
   R10        2.65487   0.00004   0.00009   0.00001   0.00010   2.65497
   R11        2.03807   0.00001   0.00013   0.00000   0.00013   2.03820
   R12        2.59896  -0.00004  -0.00011  -0.00012  -0.00024   2.59872
   R13        1.91200  -0.00001   0.00001   0.00000   0.00002   1.91201
   R14        2.53239   0.00001   0.00014   0.00008   0.00022   2.53261
   R15        2.03587   0.00001  -0.00004  -0.00001  -0.00005   2.03583
   R16        4.17896  -0.00025  -0.00560  -0.00300  -0.00859   4.17037
   R17        2.91832  -0.00005   0.00011  -0.00005   0.00004   2.91836
   R18        2.07369  -0.00001   0.00008  -0.00003   0.00006   2.07375
   R19        2.07669  -0.00002   0.00005  -0.00005   0.00001   2.07669
   R20        2.07486  -0.00001   0.00001  -0.00001  -0.00001   2.07485
   R21        2.92931   0.00008  -0.00054   0.00029  -0.00024   2.92907
   R22        2.07595   0.00002   0.00001   0.00004   0.00005   2.07600
   R23        2.07317   0.00002   0.00002   0.00002   0.00004   2.07321
   R24        2.87207  -0.00011   0.00058  -0.00011   0.00048   2.87255
   R25        2.06943  -0.00003   0.00013  -0.00005   0.00008   2.06951
   R26        2.07588  -0.00004   0.00007  -0.00006   0.00000   2.07588
   R27        2.38079   0.00009   0.00031   0.00009   0.00039   2.38118
   R28        2.56629  -0.00001  -0.00066  -0.00024  -0.00088   2.56541
   R29        4.45648  -0.00015   0.00596   0.00582   0.01178   4.46826
   R30        2.10806  -0.00034   0.00451   0.00198   0.00650   2.11455
   R31        2.91865   0.00003  -0.00011   0.00009  -0.00002   2.91863
   R32        2.07161   0.00000   0.00004  -0.00001   0.00003   2.07164
   R33        2.07050  -0.00001   0.00002  -0.00002   0.00000   2.07050
   R34        2.07381   0.00001  -0.00002   0.00002   0.00000   2.07381
   R35        2.84795   0.00001   0.00001   0.00006   0.00007   2.84801
   R36        2.07921   0.00000   0.00005  -0.00002   0.00003   2.07924
   R37        2.08011   0.00000   0.00000  -0.00001  -0.00001   2.08010
   R38        2.61942  -0.00002  -0.00018   0.00002  -0.00017   2.61925
   R39        2.65722   0.00001   0.00027  -0.00001   0.00026   2.65748
   R40        2.65543  -0.00007   0.00011  -0.00002   0.00008   2.65552
   R41        2.03532   0.00000   0.00003  -0.00001   0.00002   2.03534
   R42        2.59501   0.00007  -0.00002   0.00010   0.00008   2.59509
   R43        1.91295  -0.00001   0.00001  -0.00001   0.00000   1.91295
   R44        2.53364  -0.00007   0.00001  -0.00011  -0.00010   2.53354
   R45        2.03954  -0.00002   0.00008  -0.00001   0.00006   2.03960
   R46        3.92286   0.00007  -0.00145   0.00064  -0.00081   3.92205
   R47        2.91569  -0.00001  -0.00019  -0.00007  -0.00026   2.91543
   R48        2.07272   0.00000   0.00003  -0.00001   0.00002   2.07275
   R49        2.07246   0.00001   0.00003   0.00004   0.00007   2.07253
   R50        2.07031   0.00000   0.00001  -0.00002  -0.00002   2.07029
   R51        2.84350  -0.00002  -0.00002  -0.00003  -0.00004   2.84346
   R52        2.07910  -0.00001   0.00002  -0.00001   0.00002   2.07911
   R53        2.07910   0.00001   0.00005   0.00001   0.00007   2.07917
   R54        2.62028  -0.00008  -0.00010  -0.00007  -0.00016   2.62012
   R55        2.65504   0.00011   0.00017   0.00014   0.00031   2.65535
   R56        2.64685  -0.00004   0.00054   0.00000   0.00055   2.64740
   R57        2.03445  -0.00001  -0.00006   0.00003  -0.00003   2.03442
   R58        2.59551  -0.00007   0.00007  -0.00012  -0.00005   2.59547
   R59        1.91297   0.00000   0.00000   0.00000   0.00000   1.91297
   R60        2.52719   0.00008  -0.00044   0.00007  -0.00038   2.52681
   R61        2.03470   0.00004   0.00000   0.00003   0.00003   2.03473
   R62        3.78952  -0.00009   0.00025  -0.00071  -0.00045   3.78907
   R63        1.85497  -0.00006  -0.00004  -0.00021  -0.00025   1.85472
   R64        2.52325  -0.00112  -0.00712  -0.00582  -0.01292   2.51033
   R65        3.62381   0.00015  -0.00095   0.00128   0.00035   3.62415
   R66        2.38269  -0.00006   0.00003  -0.00003  -0.00001   2.38268
   R67        2.60072   0.00016  -0.00012   0.00018   0.00005   2.60076
   R68        2.87364   0.00000   0.00008  -0.00001   0.00006   2.87370
   R69        6.19737   0.00007   0.01106   0.01306   0.02412   6.22149
   R70        2.76202   0.00006   0.00004   0.00001   0.00004   2.76206
   R71        1.91381  -0.00001   0.00000  -0.00001  -0.00002   1.91380
   R72        2.90082   0.00000  -0.00003   0.00004   0.00000   2.90082
   R73        2.07027   0.00003  -0.00001   0.00007   0.00006   2.07033
   R74        2.07255  -0.00001   0.00005  -0.00004   0.00001   2.07256
   R75        2.41436  -0.00032  -0.00028  -0.00025  -0.00052   2.41385
   R76        2.55309   0.00016  -0.00003   0.00013   0.00010   2.55319
   R77        4.24525  -0.00009  -0.00181   0.00085  -0.00095   4.24430
   R78        1.91768  -0.00002  -0.00002   0.00000  -0.00002   1.91766
   R79        2.78645  -0.00007   0.00031  -0.00010   0.00020   2.78665
   R80        2.07014   0.00000   0.00001   0.00001   0.00002   2.07015
   R81        2.06266   0.00001  -0.00003   0.00002  -0.00001   2.06266
   R82        2.07059   0.00002  -0.00002  -0.00002  -0.00004   2.07055
   R83        2.07174  -0.00001   0.00001  -0.00004  -0.00003   2.07171
   R84        2.06900   0.00001  -0.00003   0.00005   0.00002   2.06902
   R85        2.06971   0.00000   0.00002   0.00000   0.00001   2.06972
    A1        1.92396   0.00003  -0.00011   0.00015   0.00005   1.92401
    A2        1.93339   0.00000   0.00018  -0.00005   0.00012   1.93351
    A3        1.95073   0.00003  -0.00019   0.00014  -0.00005   1.95067
    A4        1.88934  -0.00002   0.00000  -0.00009  -0.00009   1.88925
    A5        1.87762  -0.00003   0.00017  -0.00012   0.00005   1.87767
    A6        1.88671  -0.00001  -0.00004  -0.00004  -0.00008   1.88663
    A7        1.98364  -0.00016   0.00010  -0.00053  -0.00041   1.98323
    A8        1.90758   0.00004   0.00011  -0.00005   0.00006   1.90764
    A9        1.90746   0.00005  -0.00012   0.00034   0.00020   1.90767
   A10        1.88376   0.00004   0.00017  -0.00009   0.00007   1.88383
   A11        1.92051   0.00006  -0.00019   0.00029   0.00009   1.92061
   A12        1.85644  -0.00002  -0.00007   0.00007   0.00001   1.85644
   A13        2.30926  -0.00005   0.00022  -0.00029  -0.00005   2.30922
   A14        2.14367   0.00002  -0.00022   0.00011  -0.00012   2.14355
   A15        1.83013   0.00002   0.00000   0.00015   0.00015   1.83028
   A16        1.91865  -0.00001   0.00001  -0.00012  -0.00010   1.91855
   A17        2.24192  -0.00003  -0.00018   0.00000  -0.00018   2.24175
   A18        2.12261   0.00004   0.00016   0.00012   0.00028   2.12289
   A19        1.89530  -0.00001   0.00005  -0.00008  -0.00002   1.89528
   A20        2.19110   0.00002  -0.00010   0.00011   0.00001   2.19110
   A21        2.19679  -0.00001   0.00005  -0.00003   0.00002   2.19681
   A22        1.92349   0.00001  -0.00006   0.00003  -0.00003   1.92346
   A23        2.16107  -0.00001  -0.00009  -0.00004  -0.00013   2.16093
   A24        2.19863   0.00000   0.00015   0.00001   0.00016   2.19879
   A25        1.85719  -0.00002  -0.00001   0.00003   0.00001   1.85721
   A26        2.23771  -0.00018   0.00066  -0.00039   0.00030   2.23800
   A27        2.18440   0.00019  -0.00093   0.00021  -0.00074   2.18366
   A28        1.93961   0.00003  -0.00018   0.00002  -0.00016   1.93945
   A29        1.93510   0.00002   0.00008   0.00013   0.00021   1.93531
   A30        1.93187  -0.00007   0.00018  -0.00029  -0.00010   1.93177
   A31        1.88984  -0.00002  -0.00010   0.00006  -0.00005   1.88979
   A32        1.88272   0.00002  -0.00001   0.00008   0.00007   1.88280
   A33        1.88270   0.00002   0.00002   0.00001   0.00003   1.88273
   A34        1.96976   0.00011  -0.00018   0.00043   0.00027   1.97003
   A35        1.91464  -0.00001  -0.00002  -0.00010  -0.00013   1.91451
   A36        1.91296  -0.00003  -0.00010  -0.00006  -0.00016   1.91280
   A37        1.89529  -0.00005   0.00030  -0.00016   0.00013   1.89542
   A38        1.89549  -0.00004   0.00015  -0.00015   0.00000   1.89548
   A39        1.87309   0.00002  -0.00014   0.00002  -0.00012   1.87297
   A40        1.93261  -0.00007   0.00024  -0.00023   0.00003   1.93263
   A41        1.93929  -0.00001   0.00006  -0.00012  -0.00005   1.93924
   A42        1.90756  -0.00008   0.00054  -0.00051   0.00001   1.90757
   A43        1.90452   0.00004  -0.00030   0.00027  -0.00004   1.90449
   A44        1.89031   0.00008  -0.00021   0.00023   0.00002   1.89032
   A45        1.88837   0.00005  -0.00035   0.00039   0.00004   1.88841
   A46        2.14395   0.00002  -0.00051  -0.00027  -0.00079   2.14316
   A47        2.00830   0.00010   0.00027   0.00038   0.00066   2.00896
   A48        2.13001  -0.00011   0.00027  -0.00013   0.00014   2.13016
   A49        1.77551  -0.00023  -0.00074  -0.00070  -0.00144   1.77407
   A50        1.91381   0.00017  -0.00048   0.00096   0.00049   1.91429
   A51        1.93733  -0.00002   0.00010  -0.00004   0.00006   1.93739
   A52        1.92173   0.00001  -0.00002   0.00004   0.00002   1.92174
   A53        1.94227  -0.00001   0.00016  -0.00006   0.00010   1.94237
   A54        1.88872   0.00001  -0.00018   0.00002  -0.00016   1.88856
   A55        1.89166   0.00001  -0.00012   0.00008  -0.00004   1.89163
   A56        1.88031   0.00000   0.00006  -0.00004   0.00001   1.88033
   A57        1.97870  -0.00001   0.00027  -0.00004   0.00022   1.97893
   A58        1.90051   0.00001  -0.00003  -0.00006  -0.00009   1.90042
   A59        1.90702  -0.00001   0.00008  -0.00003   0.00005   1.90707
   A60        1.90194   0.00001  -0.00018   0.00006  -0.00012   1.90182
   A61        1.91449   0.00001  -0.00015   0.00008  -0.00006   1.91442
   A62        1.85720   0.00000  -0.00001  -0.00001  -0.00002   1.85718
   A63        2.31868  -0.00004   0.00062  -0.00014   0.00047   2.31914
   A64        2.13742   0.00006  -0.00062   0.00027  -0.00036   2.13707
   A65        1.82693  -0.00002   0.00001  -0.00012  -0.00010   1.82682
   A66        1.91232   0.00004   0.00002   0.00009   0.00011   1.91243
   A67        2.24945  -0.00005   0.00002  -0.00015  -0.00013   2.24931
   A68        2.12083   0.00001  -0.00005   0.00005   0.00001   2.12084
   A69        1.90699  -0.00003  -0.00005   0.00006   0.00001   1.90700
   A70        2.18821   0.00000  -0.00002  -0.00007  -0.00009   2.18812
   A71        2.18732   0.00003   0.00003   0.00001   0.00004   2.18736
   A72        1.90717   0.00000   0.00001  -0.00003  -0.00003   1.90714
   A73        2.19784   0.00001  -0.00033   0.00007  -0.00027   2.19758
   A74        2.17672  -0.00002   0.00019   0.00000   0.00019   2.17690
   A75        1.87133   0.00001   0.00001  -0.00001   0.00001   1.87134
   A76        2.18668   0.00003  -0.00067  -0.00072  -0.00138   2.18530
   A77        2.19544  -0.00003   0.00126   0.00073   0.00201   2.19745
   A78        1.94190  -0.00001   0.00009  -0.00010  -0.00001   1.94189
   A79        1.94101   0.00002   0.00017   0.00012   0.00028   1.94129
   A80        1.92487   0.00000  -0.00006   0.00001  -0.00005   1.92482
   A81        1.89043  -0.00001  -0.00016   0.00004  -0.00012   1.89031
   A82        1.87769   0.00000   0.00003   0.00003   0.00006   1.87775
   A83        1.88577  -0.00001  -0.00008  -0.00010  -0.00018   1.88560
   A84        1.96288  -0.00008   0.00053  -0.00017   0.00037   1.96325
   A85        1.90741   0.00002   0.00005  -0.00001   0.00004   1.90745
   A86        1.90616   0.00003  -0.00005   0.00010   0.00005   1.90620
   A87        1.91134   0.00003  -0.00022   0.00008  -0.00015   1.91120
   A88        1.91634   0.00002  -0.00036  -0.00001  -0.00037   1.91596
   A89        1.85666  -0.00001   0.00002   0.00002   0.00005   1.85670
   A90        2.30725  -0.00009   0.00102  -0.00016   0.00087   2.30812
   A91        2.14760   0.00007  -0.00111   0.00018  -0.00093   2.14667
   A92        1.82833   0.00002   0.00008  -0.00002   0.00006   1.82838
   A93        1.91119   0.00002  -0.00020   0.00006  -0.00014   1.91105
   A94        2.25493   0.00000   0.00017  -0.00002   0.00015   2.25508
   A95        2.11701  -0.00001   0.00005  -0.00005   0.00000   2.11701
   A96        1.90264  -0.00004  -0.00005  -0.00004  -0.00009   1.90254
   A97        2.19030   0.00000   0.00016  -0.00008   0.00008   2.19038
   A98        2.19020   0.00004  -0.00010   0.00011   0.00001   2.19022
   A99        1.90925   0.00002   0.00008   0.00008   0.00016   1.90942
   A100       2.19816   0.00002  -0.00014   0.00015   0.00001   2.19816
   A101       2.17574  -0.00004   0.00007  -0.00023  -0.00016   2.17558
   A102       1.87336  -0.00001   0.00010  -0.00008   0.00001   1.87337
   A103       2.22622   0.00015  -0.00250   0.00016  -0.00233   2.22389
   A104       2.18083  -0.00014   0.00223  -0.00012   0.00210   2.18293
   A105       1.76455   0.00010   0.00219   0.00295   0.00509   1.76964
   A106       2.00262  -0.00001   0.00353   0.00005   0.00356   2.00618
   A107       2.28159  -0.00006  -0.00093   0.00022  -0.00075   2.28085
   A108       2.01912  -0.00006  -0.00318  -0.00327  -0.00642   2.01270
   A109       2.13039  -0.00002   0.00012   0.00003   0.00014   2.13053
   A110       2.12665   0.00006  -0.00018   0.00007  -0.00011   2.12654
   A111       2.02599  -0.00003   0.00005  -0.00008  -0.00002   2.02597
   A112       2.01401  -0.00001  -0.00137  -0.00152  -0.00289   2.01111
   A113       2.14439  -0.00002   0.00019   0.00000   0.00019   2.14458
   A114       2.07087   0.00003  -0.00014   0.00010  -0.00004   2.07083
   A115       2.06789   0.00000  -0.00007  -0.00009  -0.00017   2.06773
   A116       1.97931  -0.00001  -0.00001  -0.00040  -0.00039   1.97892
   A117       1.89437   0.00004  -0.00031  -0.00011  -0.00041   1.89396
   A118       1.91171  -0.00001   0.00004   0.00011   0.00013   1.91184
   A119       1.83832  -0.00004   0.00026   0.00031   0.00056   1.83889
   A120       1.93971   0.00003   0.00010   0.00015   0.00025   1.93995
   A121       1.89711  -0.00001  -0.00009  -0.00005  -0.00014   1.89697
   A122       2.10763  -0.00002  -0.00048  -0.00025  -0.00070   2.10693
   A123       2.03276   0.00001   0.00022   0.00008   0.00028   2.03305
   A124       2.14231   0.00000   0.00022   0.00015   0.00035   2.14266
   A125       2.03914   0.00011   0.00279   0.00055   0.00335   2.04249
   A126       2.06461  -0.00003   0.00034  -0.00016   0.00018   2.06480
   A127       2.16239  -0.00002  -0.00045   0.00007  -0.00038   2.16201
   A128       2.04455   0.00006   0.00005   0.00013   0.00019   2.04474
   A129       1.92016   0.00005   0.00029   0.00009   0.00038   1.92054
   A130       1.89114   0.00000  -0.00033  -0.00006  -0.00039   1.89075
   A131       1.91376   0.00002  -0.00024   0.00001  -0.00022   1.91354
   A132       1.91106  -0.00002   0.00016  -0.00010   0.00006   1.91112
   A133       1.92193  -0.00001   0.00039   0.00022   0.00061   1.92254
   A134       1.90544  -0.00004  -0.00030  -0.00016  -0.00046   1.90498
   A135       1.90319   0.00002   0.00004  -0.00001   0.00003   1.90322
   A136       1.90504  -0.00001  -0.00019   0.00006  -0.00013   1.90491
   A137       1.97897  -0.00001   0.00009  -0.00003   0.00006   1.97903
   A138       1.87348  -0.00001   0.00015  -0.00008   0.00007   1.87355
   A139       1.89536   0.00000   0.00003   0.00007   0.00010   1.89546
   A140       1.90492   0.00000  -0.00011  -0.00001  -0.00013   1.90479
   A141       1.86532   0.00011   0.00261   0.00275   0.00537   1.87069
   A142       1.60439   0.00001   0.00010   0.00103   0.00111   1.60549
   A143       1.70565   0.00014  -0.00013   0.00002  -0.00008   1.70558
   A144       1.76210   0.00000   0.00044   0.00107   0.00150   1.76360
   A145       1.67000  -0.00002   0.00122   0.00010   0.00131   1.67131
   A146       1.55967  -0.00010  -0.00043  -0.00144  -0.00188   1.55779
   A147       1.34974  -0.00005  -0.00143  -0.00181  -0.00326   1.34648
   A148       1.39623  -0.00010   0.00027   0.00009   0.00036   1.39659
   A149       1.50595   0.00011  -0.00198   0.00015  -0.00183   1.50412
   A150       1.56793  -0.00005  -0.00047  -0.00122  -0.00170   1.56623
   A151       1.46354  -0.00008   0.00059   0.00000   0.00058   1.46412
   A152       1.31792  -0.00002  -0.00172  -0.00199  -0.00369   1.31424
   A153       3.14689   0.00001   0.00175  -0.00159   0.00015   3.14705
   A154       3.21506   0.00005   0.00118   0.00094   0.00211   3.21717
   A155       3.62742   0.00010   0.00305   0.00382   0.00686   3.63428
   A156       3.31004   0.00015  -0.00004   0.00105   0.00103   3.31107
   A157       3.33967  -0.00015  -0.00190   0.00075  -0.00115   3.33852
   A158       3.00446  -0.00009   0.00056   0.00124   0.00178   3.00624
   A159       3.08717  -0.00011   0.00050  -0.00098  -0.00047   3.08669
   A160       3.28503  -0.00006   0.00136  -0.00051   0.00085   3.28588
    D1        3.11788  -0.00001   0.00106   0.00028   0.00134   3.11921
    D2        1.01249   0.00002   0.00070   0.00079   0.00147   1.01397
    D3       -1.01261  -0.00001   0.00079   0.00054   0.00132  -1.01129
    D4        1.02713   0.00000   0.00101   0.00033   0.00134   1.02847
    D5       -1.07825   0.00002   0.00065   0.00083   0.00148  -1.07677
    D6       -3.10336   0.00000   0.00074   0.00058   0.00132  -3.10203
    D7       -1.07804  -0.00001   0.00107   0.00032   0.00140  -1.07664
    D8        3.09977   0.00002   0.00071   0.00082   0.00154   3.10130
    D9        1.07466   0.00000   0.00080   0.00057   0.00138   1.07604
   D10       -1.98204   0.00003   0.00199   0.00168   0.00366  -1.97839
   D11        1.13999  -0.00002   0.00249  -0.00054   0.00194   1.14193
   D12        0.13669   0.00000   0.00231   0.00121   0.00352   0.14021
   D13       -3.02446  -0.00005   0.00281  -0.00101   0.00180  -3.02266
   D14        2.15559   0.00003   0.00222   0.00140   0.00362   2.15921
   D15       -1.00556  -0.00002   0.00272  -0.00082   0.00190  -1.00366
   D16        3.12034   0.00001   0.00010  -0.00049  -0.00037   3.11997
   D17       -0.02242  -0.00003   0.00034  -0.00138  -0.00103  -0.02345
   D18       -0.00425   0.00006  -0.00032   0.00144   0.00112  -0.00313
   D19        3.13618   0.00001  -0.00008   0.00055   0.00046   3.13664
   D20       -3.12496   0.00000  -0.00025   0.00049   0.00023  -3.12473
   D21        0.01733   0.00001  -0.00018   0.00094   0.00076   0.01809
   D22        0.00167  -0.00004   0.00013  -0.00121  -0.00108   0.00059
   D23       -3.13923  -0.00003   0.00021  -0.00076  -0.00055  -3.13978
   D24        0.00529  -0.00006   0.00040  -0.00114  -0.00074   0.00455
   D25       -3.04457  -0.00005   0.00373   0.00058   0.00429  -3.04028
   D26       -3.13523  -0.00002   0.00018  -0.00032  -0.00014  -3.13536
   D27        0.09809  -0.00001   0.00351   0.00140   0.00490   0.10299
   D28        0.00161   0.00000   0.00012   0.00055   0.00067   0.00228
   D29       -3.14004   0.00001  -0.00006   0.00065   0.00059  -3.13945
   D30       -3.14068   0.00000   0.00004   0.00010   0.00014  -3.14054
   D31        0.00086   0.00000  -0.00014   0.00019   0.00006   0.00092
   D32       -0.00417   0.00003  -0.00032   0.00034   0.00003  -0.00414
   D33        3.04928   0.00000  -0.00339  -0.00135  -0.00473   3.04454
   D34        3.13748   0.00003  -0.00013   0.00025   0.00012   3.13760
   D35       -0.09226  -0.00001  -0.00321  -0.00144  -0.00465  -0.09691
   D36        1.69964  -0.00006  -0.00135  -0.00339  -0.00473   1.69491
   D37       -2.89875  -0.00007   0.00014  -0.00278  -0.00264  -2.90139
   D38        0.09941  -0.00001  -0.00122  -0.00228  -0.00349   0.09591
   D39       -1.38753   0.00005  -0.00185  -0.00241  -0.00425  -1.39178
   D40       -1.33427  -0.00003   0.00248  -0.00135   0.00113  -1.33314
   D41        0.35052  -0.00004   0.00397  -0.00074   0.00322   0.35375
   D42       -2.93450   0.00002   0.00261  -0.00024   0.00237  -2.93214
   D43        1.86175   0.00007   0.00198  -0.00037   0.00161   1.86335
   D44        1.08535   0.00000  -0.00120   0.00010  -0.00110   1.08425
   D45       -3.08199   0.00001  -0.00095   0.00012  -0.00084  -3.08282
   D46       -1.02957   0.00001  -0.00119   0.00004  -0.00116  -1.03073
   D47       -1.01746  -0.00001  -0.00101  -0.00006  -0.00107  -1.01853
   D48        1.09839  -0.00001  -0.00076  -0.00005  -0.00081   1.09758
   D49       -3.13237  -0.00001  -0.00101  -0.00012  -0.00113  -3.13350
   D50       -3.10616   0.00000  -0.00120   0.00002  -0.00118  -3.10733
   D51       -0.99031   0.00000  -0.00095   0.00004  -0.00091  -0.99122
   D52        1.06211   0.00000  -0.00120  -0.00003  -0.00123   1.06088
   D53       -1.05639   0.00002   0.00053  -0.00024   0.00029  -1.05610
   D54        1.06312   0.00001   0.00035  -0.00013   0.00022   1.06334
   D55       -3.13736   0.00001   0.00030  -0.00006   0.00024  -3.13713
   D56        3.10000  -0.00001   0.00046  -0.00028   0.00018   3.10018
   D57       -1.06368  -0.00001   0.00028  -0.00017   0.00011  -1.06357
   D58        1.01902  -0.00001   0.00023  -0.00010   0.00013   1.01915
   D59        1.06842   0.00002   0.00038  -0.00013   0.00025   1.06867
   D60       -3.09526   0.00002   0.00021  -0.00003   0.00018  -3.09508
   D61       -1.01256   0.00002   0.00015   0.00005   0.00020  -1.01235
   D62       -0.94366  -0.00003  -0.00164  -0.00394  -0.00557  -0.94923
   D63        2.15263   0.00001  -0.00094  -0.00417  -0.00509   2.14754
   D64       -3.08353   0.00000  -0.00167  -0.00382  -0.00549  -3.08902
   D65        0.01276   0.00005  -0.00097  -0.00405  -0.00501   0.00775
   D66        1.14769  -0.00012  -0.00097  -0.00457  -0.00553   1.14216
   D67       -2.03921  -0.00007  -0.00026  -0.00479  -0.00505  -2.04425
   D68        2.96230   0.00011  -0.00115  -0.00103  -0.00215   2.96015
   D69       -0.13088   0.00006  -0.00190  -0.00080  -0.00267  -0.13355
   D70       -2.98641  -0.00006   0.00363  -0.00036   0.00326  -2.98315
   D71        0.11028  -0.00001   0.00430  -0.00059   0.00371   0.11399
   D72        0.05359  -0.00001  -0.00236   0.00087  -0.00149   0.05210
   D73       -0.08064   0.00001  -0.00444  -0.00006  -0.00451  -0.08515
   D74        2.23332   0.00013   0.00482   0.00373   0.00853   2.24185
   D75       -1.04058   0.00000  -0.00009   0.00002  -0.00007  -1.04065
   D76        1.07968   0.00001  -0.00016   0.00003  -0.00013   1.07955
   D77        3.10151   0.00000  -0.00014  -0.00003  -0.00018   3.10133
   D78       -3.13163  -0.00001   0.00009  -0.00001   0.00008  -3.13155
   D79       -1.01137   0.00000   0.00002   0.00000   0.00002  -1.01135
   D80        1.01046   0.00000   0.00003  -0.00006  -0.00002   1.01044
   D81        1.06784   0.00000  -0.00007   0.00006  -0.00001   1.06784
   D82       -3.09508   0.00001  -0.00014   0.00007  -0.00007  -3.09515
   D83       -1.07325   0.00000  -0.00012   0.00000  -0.00011  -1.07337
   D84       -0.21545   0.00000   0.00105   0.00042   0.00147  -0.21398
   D85        2.90372   0.00002   0.00116   0.00076   0.00192   2.90564
   D86       -2.33491  -0.00001   0.00104   0.00048   0.00152  -2.33340
   D87        0.78426   0.00002   0.00115   0.00082   0.00197   0.78623
   D88        1.92151  -0.00001   0.00123   0.00041   0.00164   1.92315
   D89       -1.24250   0.00001   0.00134   0.00075   0.00209  -1.24041
   D90        3.11868   0.00001  -0.00022  -0.00032  -0.00054   3.11813
   D91        0.01398   0.00000   0.00010  -0.00011  -0.00001   0.01397
   D92       -0.00336  -0.00001  -0.00031  -0.00062  -0.00093  -0.00430
   D93       -3.10806  -0.00002   0.00001  -0.00041  -0.00039  -3.10846
   D94       -3.11704   0.00001   0.00005   0.00066   0.00071  -3.11633
   D95       -0.01294   0.00000  -0.00111   0.00064  -0.00047  -0.01342
   D96        0.00757   0.00003   0.00015   0.00091   0.00106   0.00863
   D97        3.11166   0.00002  -0.00102   0.00089  -0.00012   3.11154
   D98       -0.00207  -0.00001   0.00037   0.00011   0.00048  -0.00160
   D99       -2.89562  -0.00004  -0.00246  -0.00005  -0.00249  -2.89811
   D100       3.10583   0.00000   0.00008  -0.00010  -0.00002   3.10581
   D101       0.21228  -0.00003  -0.00275  -0.00025  -0.00299   0.20930
   D102      -0.00923  -0.00004   0.00008  -0.00089  -0.00081  -0.01004
   D103       3.07633  -0.00002  -0.00264  -0.00016  -0.00279   3.07354
   D104      -3.11334  -0.00002   0.00125  -0.00087   0.00038  -3.11297
   D105      -0.02778  -0.00001  -0.00148  -0.00014  -0.00161  -0.02939
   D106       0.00689   0.00003  -0.00027   0.00048   0.00021   0.00709
   D107       2.89884   0.00007   0.00219   0.00037   0.00258   2.90143
   D108      -3.07951   0.00001   0.00243  -0.00024   0.00218  -3.07733
   D109      -0.18755   0.00005   0.00489  -0.00035   0.00456  -0.18300
   D110      -0.45546   0.00000  -0.00109   0.00162   0.00051  -0.45495
   D111      -2.09177  -0.00002  -0.00187   0.00018  -0.00171  -2.09348
   D112       1.25290   0.00012  -0.00128   0.00128   0.00001   1.25292
   D113       2.82326   0.00009  -0.00165   0.00037  -0.00127   2.82200
   D114       2.97941  -0.00005  -0.00418   0.00159  -0.00259   2.97682
   D115       1.34311  -0.00006  -0.00496   0.00015  -0.00482   1.33829
   D116      -1.59541   0.00008  -0.00436   0.00126  -0.00309  -1.59850
   D117      -0.02505   0.00005  -0.00473   0.00035  -0.00437  -0.02943
   D118      -1.06181   0.00000  -0.00009   0.00008   0.00000  -1.06180
   D119       3.09479   0.00001  -0.00020   0.00011  -0.00009   3.09470
   D120       1.07025  -0.00001  -0.00023   0.00003  -0.00019   1.07006
   D121       1.04732   0.00000  -0.00011   0.00015   0.00004   1.04736
   D122      -1.07926   0.00000  -0.00022   0.00017  -0.00006  -1.07932
   D123      -3.10381  -0.00001  -0.00025   0.00009  -0.00016  -3.10397
   D124       3.13912   0.00001  -0.00015   0.00011  -0.00004   3.13908
   D125       1.01254   0.00001  -0.00025   0.00013  -0.00013   1.01241
   D126      -1.01201   0.00000  -0.00028   0.00005  -0.00023  -1.01224
   D127       0.28947   0.00001  -0.00402  -0.00573  -0.00975   0.27972
   D128      -2.85674   0.00002  -0.00548  -0.00456  -0.01004  -2.86678
   D129       2.41382   0.00000  -0.00375  -0.00580  -0.00955   2.40427
   D130      -0.73239   0.00001  -0.00521  -0.00463  -0.00984  -0.74223
   D131      -1.83681   0.00001  -0.00406  -0.00574  -0.00980  -1.84661
   D132       1.30016   0.00002  -0.00552  -0.00456  -0.01008   1.29008
   D133      -3.14020   0.00001  -0.00054   0.00028  -0.00026  -3.14046
   D134       0.01285  -0.00002  -0.00173   0.00072  -0.00100   0.01185
   D135       0.00540   0.00000   0.00073  -0.00074  -0.00001   0.00538
   D136      -3.12474  -0.00003  -0.00046  -0.00029  -0.00075  -3.12549
   D137       3.13944  -0.00002   0.00060  -0.00066  -0.00006   3.13938
   D138       0.00842   0.00000  -0.00046   0.00002  -0.00044   0.00798
   D139      -0.00569  -0.00001  -0.00052   0.00024  -0.00027  -0.00597
   D140      -3.13671   0.00001  -0.00157   0.00092  -0.00065  -3.13737
   D141      -0.00318   0.00000  -0.00069   0.00099   0.00030  -0.00288
   D142       3.06079  -0.00001  -0.00292   0.00039  -0.00251   3.05828
   D143       3.12802   0.00003   0.00039   0.00058   0.00097   3.12899
   D144      -0.09119   0.00001  -0.00184  -0.00002  -0.00184  -0.09304
   D145       0.00396   0.00001   0.00011   0.00037   0.00048   0.00443
   D146      -3.12938   0.00002  -0.00107   0.00065  -0.00041  -3.12979
   D147       3.13498  -0.00001   0.00117  -0.00031   0.00086   3.13584
   D148       0.00164   0.00000  -0.00001  -0.00003  -0.00003   0.00161
   D149      -0.00051  -0.00001   0.00035  -0.00082  -0.00048  -0.00098
   D150      -3.06703  -0.00001   0.00275  -0.00026   0.00250  -3.06452
   D151       3.13296  -0.00002   0.00150  -0.00110   0.00040   3.13336
   D152       0.06644  -0.00002   0.00391  -0.00054   0.00338   0.06982
   D153      -1.42706   0.00000  -0.00129   0.00210   0.00080  -1.42625
   D154       0.44343   0.00010   0.00143   0.00500   0.00642   0.44986
   D155       1.77053   0.00004  -0.00025   0.00313   0.00287   1.77339
   D156       3.09573   0.00000  -0.00168   0.00109  -0.00059   3.09514
   D157       1.62410  -0.00002  -0.00402   0.00141  -0.00262   1.62149
   D158      -2.78859   0.00009  -0.00131   0.00431   0.00300  -2.78559
   D159      -1.46150   0.00002  -0.00298   0.00244  -0.00056  -1.46205
   D160      -0.13629  -0.00002  -0.00441   0.00039  -0.00401  -0.14030
   D161       0.04527  -0.00002   0.00269   0.00084   0.00351   0.04878
   D162      -2.49132  -0.00003  -0.00178  -0.00276  -0.00466  -2.49598
   D163       1.87809   0.00012   0.00909   0.00588   0.01499   1.89308
   D164       0.01154   0.00002   0.00653   0.00330   0.00984   0.02138
   D165      -1.33821   0.00007   0.00796   0.00510   0.01308  -1.32514
   D166      -2.65496   0.00009   0.00962   0.00696   0.01658  -2.63838
   D167      -0.43568   0.00002   0.00064  -0.00022   0.00043  -0.43525
   D168      -2.30222  -0.00007  -0.00193  -0.00280  -0.00473  -2.30695
   D169       2.63121  -0.00002  -0.00050  -0.00100  -0.00149   2.62971
   D170       1.31446   0.00000   0.00117   0.00086   0.00202   1.31648
   D171       0.86965   0.00000   0.00075   0.00047   0.00124   0.87089
   D172      -2.29162   0.00002   0.00052   0.00149   0.00202  -2.28959
   D173       0.03477   0.00000   0.00047  -0.00130  -0.00082   0.03395
   D174      -3.11535  -0.00001  -0.00299  -0.00008  -0.00306  -3.11842
   D175      -3.08821  -0.00002   0.00069  -0.00226  -0.00156  -3.08977
   D176       0.04485  -0.00002  -0.00278  -0.00104  -0.00381   0.04104
   D177      -1.14511   0.00000   0.00015  -0.00007   0.00007  -1.14504
   D178       0.89659   0.00000   0.00024  -0.00014   0.00010   0.89669
   D179       3.02412  -0.00001   0.00002  -0.00014  -0.00012   3.02400
   D180       1.97791   0.00001  -0.00007   0.00088   0.00081   1.97873
   D181      -2.26356   0.00001   0.00003   0.00081   0.00084  -2.26272
   D182      -0.13604   0.00000  -0.00020   0.00082   0.00062  -0.13542
   D183       3.08517   0.00007  -0.00248   0.00116  -0.00131   3.08386
   D184       1.37117   0.00005  -0.00398   0.00070  -0.00327   1.36790
   D185      -1.63797  -0.00003  -0.00281  -0.00003  -0.00285  -1.64082
   D186      -0.17723  -0.00010  -0.00211   0.00023  -0.00189  -0.17912
   D187      -1.68841   0.00001  -0.00088  -0.00096  -0.00184  -1.69025
   D188       0.34802  -0.00002  -0.00076  -0.00089  -0.00165   0.34637
   D189       2.41687  -0.00001  -0.00103  -0.00095  -0.00198   2.41489
   D190       1.46170   0.00002   0.00258  -0.00218   0.00040   1.46210
   D191      -2.78506  -0.00001   0.00269  -0.00210   0.00060  -2.78446
   D192      -0.71620  -0.00001   0.00242  -0.00217   0.00026  -0.71594
   D193       0.80014   0.00003   0.00021   0.00157   0.00179   0.80193
   D194      -2.37379   0.00000  -0.00103   0.00067  -0.00035  -2.37414
   D195      -1.26892   0.00002   0.00042   0.00172   0.00215  -1.26677
   D196       1.84034  -0.00001  -0.00081   0.00082   0.00001   1.84035
   D197       2.96286   0.00003   0.00033   0.00152   0.00186   2.96472
   D198      -0.21107   0.00000  -0.00090   0.00062  -0.00028  -0.21135
   D199       1.21399   0.00003   0.00191   0.00166   0.00358   1.21757
   D200      -1.89318   0.00006   0.00323   0.00262   0.00586  -1.88732
   D201      -0.00759   0.00003   0.00134   0.00000   0.00134  -0.00625
   D202      -2.98095   0.00003   0.00171  -0.00035   0.00136  -2.97959
   D203       3.10096   0.00000   0.00007  -0.00093  -0.00086   3.10009
   D204       0.12760   0.00000   0.00043  -0.00128  -0.00084   0.12676
   D205       2.02925   0.00004  -0.00077  -0.00239  -0.00316   2.02610
   D206      -2.66143   0.00007  -0.00109  -0.00138  -0.00247  -2.66390
   D207       0.34130  -0.00009  -0.00071  -0.00232  -0.00306   0.33825
   D208      -1.25434  -0.00006  -0.00026  -0.00127  -0.00155  -1.25589
   D209      -2.29505   0.00002   0.00473   0.00216   0.00689  -2.28815
   D210      -0.20630   0.00003   0.00490   0.00206   0.00696  -0.19935
   D211       1.87189  -0.00001   0.00421   0.00183   0.00604   1.87793
   D212       1.01300   0.00003   0.00507   0.00184   0.00691   1.01992
   D213       3.10174   0.00004   0.00524   0.00174   0.00698   3.10872
   D214      -1.10325   0.00000   0.00455   0.00151   0.00605  -1.09719
         Item               Value     Threshold  Converged?
 Maximum Force            0.001119     0.000450     NO 
 RMS     Force            0.000075     0.000300     YES
 Maximum Displacement     0.032349     0.001800     NO 
 RMS     Displacement     0.005186     0.001200     NO 
 Predicted change in Energy=-1.363786D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.557301   -3.092641   -2.641144
      2          6           0       -3.817651   -1.856072   -3.219453
      3          6           0       -2.464353   -1.622278   -2.606960
      4          6           0       -1.965442   -0.606594   -1.803277
      5          7           0       -1.393923   -2.516893   -2.762867
      6          6           0       -0.311214   -2.030354   -2.068494
      7          7           0       -0.626421   -0.872645   -1.471426
      8          6           0       -5.365751   -0.397913    0.145842
      9          6           0       -5.868897    0.858626    0.889418
     10          6           0       -5.108920    2.145891    0.479692
     11          6           0       -3.626910    2.018558    0.792901
     12          8           0       -3.194444    1.724425    1.939297
     13          8           0       -2.797153    2.191557   -0.267539
     14          6           0       -2.500293   -2.912644    4.043291
     15          6           0       -1.092638   -2.541092    4.558894
     16          6           0       -0.266172   -1.785783    3.550021
     17          6           0       -0.422050   -1.544574    2.194052
     18          7           0        0.920473   -1.115562    3.896852
     19          6           0        1.432515   -0.495498    2.783668
     20          7           0        0.637906   -0.745359    1.733134
     21          6           0        4.161404   -4.706592   -0.517650
     22          6           0        4.781879   -3.495313   -1.244277
     23          6           0        3.893553   -2.281581   -1.201419
     24          6           0        2.796140   -1.956788   -0.418735
     25          7           0        4.073479   -1.171501   -2.043917
     26          6           0        3.107001   -0.236508   -1.764443
     27          7           0        2.321290   -0.689841   -0.782066
     28          1           0       -5.543462   -3.197548   -3.108568
     29          1           0       -4.699476   -2.989910   -1.559605
     30          1           0       -4.002146   -4.022305   -2.825487
     31          1           0       -4.423921   -0.959717   -3.050146
     32          1           0       -3.724044   -1.965575   -4.310293
     33          1           0       -2.470253    0.279127   -1.451169
     34          1           0       -1.417840   -3.375031   -3.298363
     35          1           0        0.644453   -2.525683   -2.024267
     36          1           0       -4.312473   -0.599810    0.378412
     37          1           0       -5.460841   -0.273784   -0.941917
     38          1           0       -5.950315   -1.280665    0.436632
     39          1           0       -6.938967    1.004346    0.687980
     40          1           0       -5.756877    0.715439    1.971346
     41          1           0       -5.233227    2.354302   -0.588221
     42          1           0       -5.508931    2.998923    1.044538
     43          1           0       -3.069044   -2.015438    3.772474
     44          1           0       -3.056509   -3.449056    4.820054
     45          1           0       -2.442731   -3.564846    3.162592
     46          1           0       -1.196190   -1.928440    5.466951
     47          1           0       -0.562833   -3.457485    4.860820
     48          1           0       -1.218999   -1.855058    1.539436
     49          1           0        1.315540   -1.067193    4.827611
     50          1           0        2.303147    0.141888    2.758215
     51          1           0        3.988866   -4.488360    0.543334
     52          1           0        3.204618   -4.993801   -0.970307
     53          1           0        4.835188   -5.568674   -0.572981
     54          1           0        4.985360   -3.764791   -2.291397
     55          1           0        5.755752   -3.260113   -0.789521
     56          1           0        2.329134   -2.524685    0.367647
     57          1           0        4.793386   -1.079714   -2.749653
     58          1           0        2.985377    0.713370   -2.256679
     59          8           0       -0.624765    1.476227    0.570262
     60          1           0       -0.906501    1.322824    1.497832
     61          1           0       -1.751792    1.918289    0.023400
     62          6           0        3.642248    2.691239    1.018372
     63          8           0        3.007902    1.800686    1.646297
     64          7           0        3.002222    3.672567    0.296247
     65          6           0        1.546629    3.788204    0.231415
     66          6           0        0.938531    3.134352   -1.017213
     67          8           0        1.306126    1.968559   -1.387931
     68          7           0       -0.019209    3.837941   -1.659972
     69          1           0        1.116418    3.246846    1.081196
     70          1           0        1.258862    4.843955    0.305232
     71          1           0        3.563207    4.350354   -0.205289
     72          1           0       -0.284323    4.743090   -1.285537
     73          6           0       -0.848024    3.291777   -2.750526
     74          1           0       -0.857058    3.985232   -3.598531
     75          1           0       -0.418360    2.338587   -3.063911
     76          1           0       -1.868674    3.124342   -2.388899
     77          6           0        5.161431    2.756954    1.035330
     78          1           0        5.498238    2.987011    2.052932
     79          1           0        5.566276    1.774410    0.771777
     80          1           0        5.571746    3.509118    0.353080
     81         29           0        0.685996    0.242530   -0.091502
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0975179      0.0705086      0.0645714
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5157.2438932513 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33965 LenP2D=  123335.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001667   -0.000092   -0.000146 Ang=   0.19 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47953183     A.U. after   17 cycles
            NFock= 17  Conv=0.16D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33965 LenP2D=  123335.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000065772   -0.000060689    0.000032879
      3        6           0.000082048    0.000012446    0.000071966
      4        6          -0.000083078   -0.000020713   -0.000131893
      5        7          -0.000021478   -0.000060980   -0.000008497
      6        6          -0.000132419    0.000040318    0.000015185
      7        7           0.000323515    0.000056069    0.000087863
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000002975    0.000217099    0.000114957
     10        6           0.000211380   -0.000536032   -0.000069142
     11        6          -0.000181837   -0.000016253    0.000164139
     12        8           0.000142016    0.000062236   -0.000087702
     13        8           0.000425321    0.000157606    0.000018979
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000010663   -0.000027576    0.000008773
     16        6           0.000115100    0.000028305   -0.000092176
     17        6           0.000049485   -0.000037695    0.000097504
     18        7          -0.000059943   -0.000006958   -0.000007787
     19        6          -0.000007968   -0.000073230   -0.000005750
     20        7          -0.000077879    0.000016506   -0.000259510
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000004416    0.000026108   -0.000022099
     23        6           0.000059175   -0.000016395    0.000004567
     24        6           0.000132809   -0.000141689    0.000113710
     25        7          -0.000130697   -0.000141968   -0.000038533
     26        6           0.000211623   -0.000156811    0.000009798
     27        7          -0.000182463    0.000679415   -0.000345127
     28        1           0.000000507    0.000033338   -0.000002539
     29        1          -0.000008787   -0.000006387   -0.000016020
     30        1          -0.000002374    0.000036246    0.000015322
     31        1           0.000006096    0.000021393   -0.000018626
     32        1          -0.000017597   -0.000008214   -0.000023260
     33        1          -0.000013752    0.000006493   -0.000004993
     34        1           0.000019326   -0.000009428   -0.000005982
     35        1           0.000012036    0.000009836   -0.000012321
     36        1          -0.000011306    0.000000396    0.000026161
     37        1           0.000013160    0.000001413   -0.000021582
     38        1          -0.000029818   -0.000012764   -0.000025604
     39        1          -0.000007877   -0.000028875    0.000003927
     40        1           0.000006753   -0.000022378   -0.000028668
     41        1          -0.000015558    0.000072656   -0.000011078
     42        1          -0.000032348    0.000174064   -0.000038131
     43        1           0.000020216   -0.000001599   -0.000005237
     44        1           0.000012230    0.000002888    0.000009729
     45        1           0.000013224    0.000010167    0.000002370
     46        1           0.000002816    0.000012956    0.000008584
     47        1          -0.000013007    0.000009145    0.000004141
     48        1          -0.000016738    0.000014010   -0.000025725
     49        1           0.000004466    0.000016021    0.000012236
     50        1           0.000008463    0.000021764    0.000034984
     51        1           0.000006544   -0.000002283    0.000001202
     52        1           0.000000587   -0.000000324    0.000000955
     53        1          -0.000003672    0.000005479   -0.000003048
     54        1           0.000016719   -0.000003909   -0.000013109
     55        1          -0.000006055    0.000016911   -0.000000603
     56        1          -0.000006460    0.000008635    0.000009081
     57        1          -0.000001710    0.000032174    0.000025936
     58        1          -0.000052432   -0.000017330    0.000022002
     59        8          -0.001042921   -0.000498919    0.000118913
     60        1           0.000024675   -0.000027455    0.000054401
     61        1           0.000352106    0.000350992   -0.000298532
     62        6           0.000090458    0.000258351   -0.000053506
     63        8           0.000057965   -0.000104048    0.000037347
     64        7           0.000014694   -0.000190014    0.000011237
     65        6           0.000013412   -0.000089058   -0.000009345
     66        6           0.000082028    0.000272883   -0.000065304
     67        8          -0.000102123   -0.000175242   -0.000127013
     68        7          -0.000173785   -0.000046448    0.000182112
     69        1          -0.000038436    0.000008703    0.000052033
     70        1          -0.000003928    0.000019830   -0.000024236
     71        1          -0.000004700    0.000009228    0.000030740
     72        1           0.000033572    0.000022236   -0.000033095
     73        6           0.000101007   -0.000059222   -0.000144847
     74        1          -0.000009124    0.000019093    0.000025673
     75        1          -0.000017330    0.000012742    0.000017100
     76        1          -0.000025937    0.000000107    0.000005197
     77        6          -0.000028083   -0.000065065   -0.000028297
     78        1           0.000021846    0.000014050    0.000006965
     79        1           0.000000446    0.000009826    0.000001024
     80        1          -0.000011484    0.000003304    0.000002097
     81       29          -0.000021696   -0.000071393    0.000674524
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001042921 RMS     0.000134411

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000878805 RMS     0.000070817
 Search for a local minimum.
 Step number  24 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23   24
 DE= -1.61D-05 DEPred=-1.36D-05 R= 1.18D+00
 TightC=F SS=  1.41D+00  RLast= 6.25D-02 DXNew= 3.0321D+00 1.8754D-01
 Trust test= 1.18D+00 RLast= 6.25D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  1  1  0
     Eigenvalues ---    0.00117   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00325   0.00348   0.00424   0.00476   0.00526
     Eigenvalues ---    0.00531   0.00548   0.00664   0.00719   0.00775
     Eigenvalues ---    0.00828   0.00996   0.01033   0.01265   0.01335
     Eigenvalues ---    0.01382   0.01408   0.01418   0.01472   0.01525
     Eigenvalues ---    0.01611   0.01695   0.01714   0.01795   0.01827
     Eigenvalues ---    0.01834   0.01869   0.01946   0.01978   0.02059
     Eigenvalues ---    0.02141   0.02204   0.02210   0.02275   0.02281
     Eigenvalues ---    0.02296   0.02313   0.02451   0.02617   0.02824
     Eigenvalues ---    0.02947   0.03320   0.03532   0.03623   0.03686
     Eigenvalues ---    0.04025   0.04036   0.04077   0.04327   0.04690
     Eigenvalues ---    0.04891   0.05047   0.05255   0.05331   0.05369
     Eigenvalues ---    0.05373   0.05378   0.05383   0.05398   0.05423
     Eigenvalues ---    0.05483   0.05511   0.05518   0.05535   0.05555
     Eigenvalues ---    0.05873   0.06198   0.06398   0.06880   0.07064
     Eigenvalues ---    0.07386   0.07449   0.07481   0.07631   0.07810
     Eigenvalues ---    0.07918   0.08308   0.08951   0.09169   0.09326
     Eigenvalues ---    0.09378   0.09496   0.09571   0.10069   0.10125
     Eigenvalues ---    0.10538   0.11656   0.11883   0.12346   0.12652
     Eigenvalues ---    0.12933   0.12957   0.13017   0.13381   0.13998
     Eigenvalues ---    0.14914   0.15876   0.15931   0.15951   0.15977
     Eigenvalues ---    0.15987   0.15990   0.15993   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16005   0.16006   0.16007   0.16014
     Eigenvalues ---    0.16023   0.16029   0.16050   0.16074   0.16262
     Eigenvalues ---    0.16422   0.16695   0.18294   0.19356   0.20666
     Eigenvalues ---    0.21231   0.21640   0.21917   0.22190   0.22295
     Eigenvalues ---    0.22673   0.22798   0.22993   0.23049   0.23404
     Eigenvalues ---    0.23512   0.24302   0.24368   0.24705   0.24941
     Eigenvalues ---    0.25001   0.25256   0.25328   0.26760   0.27326
     Eigenvalues ---    0.27843   0.28099   0.28128   0.28176   0.28219
     Eigenvalues ---    0.29694   0.30590   0.31437   0.31509   0.31703
     Eigenvalues ---    0.33583   0.33596   0.33633   0.33661   0.33690
     Eigenvalues ---    0.33696   0.33755   0.33764   0.33789   0.33859
     Eigenvalues ---    0.33929   0.33980   0.33988   0.34027   0.34042
     Eigenvalues ---    0.34055   0.34059   0.34078   0.34096   0.34102
     Eigenvalues ---    0.34131   0.34164   0.34171   0.34174   0.34225
     Eigenvalues ---    0.34229   0.34260   0.34260   0.34284   0.34602
     Eigenvalues ---    0.34728   0.35093   0.35961   0.36058   0.36306
     Eigenvalues ---    0.36331   0.36337   0.36358   0.36398   0.39060
     Eigenvalues ---    0.39727   0.39805   0.42403   0.42588   0.42697
     Eigenvalues ---    0.45122   0.45161   0.45324   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45702   0.45891   0.48730   0.48959
     Eigenvalues ---    0.49014   0.49253   0.49739   0.54843   0.54986
     Eigenvalues ---    0.55188   0.55679   0.56301   0.71379   0.71899
     Eigenvalues ---    0.747401000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-5.31536546D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.67457   -0.33134   -0.61675    0.03211    0.24141
 Iteration  1 RMS(Cart)=  0.00515195 RMS(Int)=  0.00001203
 Iteration  2 RMS(Cart)=  0.00003345 RMS(Int)=  0.00000668
 Iteration  3 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000668
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442  -0.00008   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977   0.00005   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00000   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385  -0.00002   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00005   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473   0.00007   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00001   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746  -0.00002   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00007   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00001   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231  -0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93402  -0.00002  -0.00020   0.00005  -0.00015   2.93387
    R2        2.07182   0.00000   0.00001   0.00001   0.00001   2.07183
    R3        2.07052   0.00002  -0.00002   0.00001   0.00001   2.07052
    R4        2.07565   0.00003   0.00002   0.00001   0.00003   2.07569
    R5        2.84165  -0.00001  -0.00010   0.00004  -0.00005   2.84160
    R6        2.06982  -0.00001   0.00001  -0.00004  -0.00003   2.06979
    R7        2.07929  -0.00002  -0.00001  -0.00004  -0.00005   2.07924
    R8        2.62286   0.00000  -0.00027   0.00002  -0.00025   2.62261
    R9        2.65267  -0.00004   0.00011  -0.00004   0.00008   2.65274
   R10        2.65497   0.00004   0.00008   0.00007   0.00016   2.65513
   R11        2.03820   0.00001   0.00014  -0.00002   0.00012   2.03832
   R12        2.59872  -0.00004  -0.00015  -0.00004  -0.00018   2.59854
   R13        1.91201  -0.00001   0.00000   0.00001   0.00000   1.91202
   R14        2.53261  -0.00003   0.00013   0.00001   0.00014   2.53275
   R15        2.03583   0.00001  -0.00002   0.00002   0.00000   2.03583
   R16        4.17037  -0.00010  -0.00772  -0.00110  -0.00881   4.16156
   R17        2.91836  -0.00006  -0.00005   0.00006   0.00000   2.91836
   R18        2.07375  -0.00002   0.00005  -0.00004   0.00002   2.07377
   R19        2.07669  -0.00002   0.00001  -0.00005  -0.00004   2.07666
   R20        2.07485   0.00000  -0.00001   0.00003   0.00002   2.07487
   R21        2.92907   0.00015  -0.00001   0.00041   0.00041   2.92948
   R22        2.07600   0.00001   0.00007  -0.00002   0.00005   2.07605
   R23        2.07321   0.00002   0.00006   0.00002   0.00008   2.07329
   R24        2.87255  -0.00016   0.00017  -0.00020  -0.00003   2.87252
   R25        2.06951  -0.00004   0.00001  -0.00004  -0.00003   2.06948
   R26        2.07588  -0.00005  -0.00007  -0.00007  -0.00014   2.07574
   R27        2.38118   0.00009   0.00035   0.00025   0.00059   2.38177
   R28        2.56541   0.00001  -0.00056  -0.00040  -0.00095   2.56446
   R29        4.46826  -0.00016   0.00500   0.00198   0.00697   4.47522
   R30        2.11455  -0.00036   0.00330   0.00260   0.00591   2.12046
   R31        2.91863   0.00003  -0.00004   0.00010   0.00005   2.91868
   R32        2.07164  -0.00001   0.00002  -0.00001   0.00000   2.07164
   R33        2.07050  -0.00001   0.00000  -0.00001  -0.00001   2.07049
   R34        2.07381   0.00001   0.00000   0.00000   0.00001   2.07382
   R35        2.84801  -0.00002   0.00002  -0.00008  -0.00007   2.84795
   R36        2.07924  -0.00001   0.00001  -0.00002   0.00000   2.07924
   R37        2.08010   0.00000   0.00000  -0.00001  -0.00001   2.08009
   R38        2.61925   0.00003  -0.00009  -0.00005  -0.00014   2.61911
   R39        2.65748  -0.00004   0.00021  -0.00006   0.00015   2.65763
   R40        2.65552  -0.00007  -0.00012   0.00000  -0.00011   2.65541
   R41        2.03534   0.00000   0.00001   0.00001   0.00001   2.03535
   R42        2.59509   0.00003   0.00013   0.00000   0.00013   2.59522
   R43        1.91295  -0.00001  -0.00001   0.00000  -0.00001   1.91294
   R44        2.53354  -0.00001  -0.00016   0.00007  -0.00009   2.53345
   R45        2.03960  -0.00001   0.00002   0.00000   0.00002   2.03962
   R46        3.92205   0.00012  -0.00003   0.00008   0.00005   3.92210
   R47        2.91543   0.00002  -0.00018   0.00004  -0.00014   2.91529
   R48        2.07275   0.00000   0.00002   0.00000   0.00001   2.07276
   R49        2.07253   0.00000   0.00006  -0.00001   0.00005   2.07258
   R50        2.07029   0.00000  -0.00001   0.00000  -0.00002   2.07028
   R51        2.84346  -0.00002   0.00003  -0.00005  -0.00001   2.84345
   R52        2.07911  -0.00001  -0.00001   0.00001   0.00000   2.07912
   R53        2.07917  -0.00001   0.00005  -0.00001   0.00004   2.07921
   R54        2.62012  -0.00006  -0.00015  -0.00008  -0.00023   2.61989
   R55        2.65535   0.00006   0.00028   0.00009   0.00037   2.65573
   R56        2.64740  -0.00013   0.00038  -0.00011   0.00028   2.64768
   R57        2.03442   0.00000  -0.00003   0.00003   0.00000   2.03442
   R58        2.59547  -0.00008  -0.00005  -0.00015  -0.00020   2.59527
   R59        1.91297   0.00000   0.00000   0.00000   0.00000   1.91297
   R60        2.52681   0.00019  -0.00024   0.00019  -0.00005   2.52676
   R61        2.03473   0.00003   0.00004   0.00004   0.00008   2.03481
   R62        3.78907  -0.00004  -0.00029  -0.00062  -0.00091   3.78816
   R63        1.85472  -0.00011  -0.00020  -0.00013  -0.00034   1.85438
   R64        2.51033  -0.00088  -0.00907  -0.00620  -0.01525   2.49507
   R65        3.62415   0.00021   0.00032   0.00078   0.00111   3.62526
   R66        2.38268  -0.00006  -0.00004  -0.00004  -0.00009   2.38259
   R67        2.60076   0.00016   0.00012   0.00009   0.00020   2.60096
   R68        2.87370  -0.00001   0.00008  -0.00007   0.00001   2.87371
   R69        6.22149   0.00006   0.01159   0.00774   0.01933   6.24082
   R70        2.76206   0.00007   0.00009   0.00001   0.00010   2.76216
   R71        1.91380   0.00000  -0.00001   0.00000  -0.00002   1.91378
   R72        2.90082   0.00000  -0.00006   0.00010   0.00004   2.90087
   R73        2.07033  -0.00001   0.00007  -0.00007   0.00000   2.07033
   R74        2.07256  -0.00001   0.00000  -0.00002  -0.00001   2.07255
   R75        2.41385  -0.00012  -0.00054   0.00003  -0.00050   2.41335
   R76        2.55319   0.00012   0.00023  -0.00005   0.00018   2.55337
   R77        4.24430  -0.00001  -0.00138   0.00070  -0.00068   4.24363
   R78        1.91766  -0.00001  -0.00003   0.00001  -0.00003   1.91763
   R79        2.78665  -0.00011   0.00002  -0.00010  -0.00008   2.78657
   R80        2.07015   0.00000   0.00001   0.00001   0.00002   2.07017
   R81        2.06266   0.00001   0.00001   0.00001   0.00002   2.06268
   R82        2.07055   0.00002   0.00001  -0.00001   0.00000   2.07056
   R83        2.07171   0.00000  -0.00003   0.00001  -0.00001   2.07170
   R84        2.06902   0.00001   0.00002   0.00001   0.00003   2.06904
   R85        2.06972  -0.00001   0.00001  -0.00002  -0.00001   2.06971
    A1        1.92401   0.00004   0.00014   0.00011   0.00026   1.92426
    A2        1.93351  -0.00002   0.00003  -0.00008  -0.00005   1.93346
    A3        1.95067   0.00003   0.00006   0.00000   0.00007   1.95074
    A4        1.88925  -0.00001  -0.00013  -0.00001  -0.00013   1.88911
    A5        1.87767  -0.00003  -0.00005  -0.00005  -0.00009   1.87758
    A6        1.88663   0.00000  -0.00008   0.00002  -0.00006   1.88657
    A7        1.98323  -0.00016  -0.00049  -0.00018  -0.00064   1.98259
    A8        1.90764   0.00005   0.00004  -0.00012  -0.00008   1.90756
    A9        1.90767   0.00004   0.00024   0.00016   0.00039   1.90805
   A10        1.88383   0.00004   0.00002  -0.00006  -0.00005   1.88378
   A11        1.92061   0.00006   0.00018   0.00017   0.00034   1.92095
   A12        1.85644  -0.00002   0.00005   0.00003   0.00009   1.85653
   A13        2.30922  -0.00002  -0.00022  -0.00021  -0.00042   2.30879
   A14        2.14355   0.00000   0.00014   0.00014   0.00028   2.14383
   A15        1.83028   0.00001   0.00006   0.00006   0.00012   1.83040
   A16        1.91855  -0.00004  -0.00004  -0.00009  -0.00013   1.91841
   A17        2.24175   0.00001  -0.00022  -0.00002  -0.00024   2.24151
   A18        2.12289   0.00003   0.00027   0.00011   0.00037   2.12326
   A19        1.89528   0.00001   0.00004   0.00000   0.00004   1.89532
   A20        2.19110   0.00001   0.00003   0.00004   0.00007   2.19117
   A21        2.19681  -0.00002  -0.00007  -0.00004  -0.00011   2.19669
   A22        1.92346   0.00000  -0.00010  -0.00001  -0.00011   1.92335
   A23        2.16093   0.00001  -0.00005   0.00004  -0.00001   2.16092
   A24        2.19879  -0.00001   0.00016  -0.00003   0.00012   2.19891
   A25        1.85721   0.00001   0.00005   0.00003   0.00008   1.85729
   A26        2.23800  -0.00022  -0.00081  -0.00040  -0.00120   2.23680
   A27        2.18366   0.00021   0.00057   0.00025   0.00082   2.18448
   A28        1.93945   0.00004   0.00007   0.00000   0.00007   1.93952
   A29        1.93531   0.00000   0.00020  -0.00006   0.00014   1.93545
   A30        1.93177  -0.00006  -0.00031   0.00001  -0.00030   1.93147
   A31        1.88979  -0.00002  -0.00011  -0.00004  -0.00015   1.88963
   A32        1.88280   0.00002   0.00009   0.00007   0.00015   1.88295
   A33        1.88273   0.00003   0.00007   0.00002   0.00010   1.88282
   A34        1.97003   0.00012   0.00055   0.00027   0.00083   1.97086
   A35        1.91451  -0.00001  -0.00003  -0.00005  -0.00008   1.91443
   A36        1.91280  -0.00003  -0.00017   0.00002  -0.00016   1.91263
   A37        1.89542  -0.00006  -0.00001  -0.00021  -0.00022   1.89521
   A38        1.89548  -0.00005  -0.00022  -0.00005  -0.00027   1.89521
   A39        1.87297   0.00002  -0.00015   0.00001  -0.00015   1.87282
   A40        1.93263  -0.00009  -0.00002  -0.00050  -0.00052   1.93212
   A41        1.93924   0.00000  -0.00020  -0.00005  -0.00024   1.93900
   A42        1.90757  -0.00009  -0.00047  -0.00027  -0.00075   1.90682
   A43        1.90449   0.00005   0.00012   0.00021   0.00033   1.90481
   A44        1.89032   0.00008   0.00013   0.00023   0.00036   1.89068
   A45        1.88841   0.00005   0.00046   0.00041   0.00087   1.88927
   A46        2.14316   0.00001  -0.00050  -0.00034  -0.00086   2.14231
   A47        2.00896   0.00006   0.00055   0.00020   0.00076   2.00972
   A48        2.13016  -0.00007  -0.00005   0.00012   0.00008   2.13023
   A49        1.77407  -0.00019  -0.00081  -0.00038  -0.00119   1.77288
   A50        1.91429   0.00005   0.00019  -0.00092  -0.00069   1.91360
   A51        1.93739  -0.00002   0.00001  -0.00002  -0.00001   1.93738
   A52        1.92174   0.00000   0.00002  -0.00002   0.00000   1.92175
   A53        1.94237  -0.00001   0.00004  -0.00003   0.00001   1.94238
   A54        1.88856   0.00001  -0.00008   0.00005  -0.00003   1.88853
   A55        1.89163   0.00002  -0.00001   0.00005   0.00004   1.89167
   A56        1.88033   0.00000   0.00001  -0.00003  -0.00002   1.88031
   A57        1.97893  -0.00005   0.00003  -0.00022  -0.00020   1.97873
   A58        1.90042   0.00001  -0.00010   0.00009   0.00000   1.90042
   A59        1.90707   0.00000   0.00006   0.00000   0.00006   1.90713
   A60        1.90182   0.00002  -0.00003   0.00001  -0.00002   1.90180
   A61        1.91442   0.00003   0.00005   0.00008   0.00013   1.91455
   A62        1.85718  -0.00001  -0.00001   0.00006   0.00005   1.85723
   A63        2.31914  -0.00012   0.00026  -0.00039  -0.00013   2.31901
   A64        2.13707   0.00010  -0.00026   0.00038   0.00012   2.13719
   A65        1.82682   0.00001  -0.00001   0.00000  -0.00001   1.82681
   A66        1.91243   0.00000   0.00007  -0.00007   0.00000   1.91243
   A67        2.24931  -0.00003  -0.00016  -0.00006  -0.00021   2.24910
   A68        2.12084   0.00003   0.00007   0.00014   0.00021   2.12104
   A69        1.90700  -0.00002  -0.00016   0.00015  -0.00001   1.90699
   A70        2.18812   0.00000  -0.00005   0.00001  -0.00004   2.18809
   A71        2.18736   0.00002   0.00018  -0.00011   0.00007   2.18743
   A72        1.90714   0.00000   0.00007  -0.00021  -0.00013   1.90701
   A73        2.19758   0.00002  -0.00011   0.00011  -0.00001   2.19757
   A74        2.17690  -0.00002  -0.00006   0.00012   0.00006   2.17697
   A75        1.87134   0.00002   0.00002   0.00014   0.00016   1.87150
   A76        2.18530   0.00003  -0.00038  -0.00086  -0.00124   2.18406
   A77        2.19745  -0.00004   0.00107   0.00095   0.00201   2.19946
   A78        1.94189  -0.00001  -0.00008   0.00007  -0.00001   1.94188
   A79        1.94129   0.00000   0.00025  -0.00003   0.00022   1.94151
   A80        1.92482   0.00001   0.00001  -0.00002  -0.00001   1.92481
   A81        1.89031   0.00000  -0.00011   0.00004  -0.00008   1.89024
   A82        1.87775   0.00000   0.00003  -0.00001   0.00003   1.87778
   A83        1.88560   0.00000  -0.00012  -0.00004  -0.00016   1.88544
   A84        1.96325  -0.00014   0.00027  -0.00019   0.00010   1.96335
   A85        1.90745   0.00003   0.00005   0.00005   0.00010   1.90755
   A86        1.90620   0.00004   0.00001   0.00003   0.00003   1.90624
   A87        1.91120   0.00005  -0.00007   0.00000  -0.00007   1.91112
   A88        1.91596   0.00005  -0.00031   0.00011  -0.00020   1.91577
   A89        1.85670  -0.00002   0.00003   0.00000   0.00003   1.85673
   A90        2.30812  -0.00019   0.00065  -0.00036   0.00030   2.30842
   A91        2.14667   0.00018  -0.00065   0.00033  -0.00033   2.14634
   A92        1.82838   0.00001   0.00001   0.00003   0.00003   1.82841
   A93        1.91105   0.00005   0.00002  -0.00013  -0.00011   1.91094
   A94        2.25508  -0.00003   0.00008  -0.00002   0.00006   2.25514
   A95        2.11701  -0.00002  -0.00009   0.00015   0.00005   2.11707
   A96        1.90254  -0.00002  -0.00013   0.00013   0.00000   1.90255
   A97        2.19038  -0.00002   0.00001  -0.00008  -0.00007   2.19030
   A98        2.19022   0.00004   0.00012  -0.00005   0.00008   2.19029
   A99        1.90942  -0.00001   0.00023  -0.00025  -0.00002   1.90940
   A100       2.19816   0.00004   0.00001   0.00020   0.00021   2.19837
   A101       2.17558  -0.00003  -0.00023   0.00004  -0.00020   2.17539
   A102       1.87337  -0.00003  -0.00012   0.00022   0.00009   1.87346
   A103       2.22389   0.00034  -0.00126   0.00053  -0.00072   2.22316
   A104       2.18293  -0.00031   0.00121  -0.00056   0.00064   2.18357
   A105       1.76964   0.00007   0.00306   0.00142   0.00449   1.77413
   A106       2.00618  -0.00008   0.00298  -0.00029   0.00269   2.00887
   A107       2.28085   0.00001  -0.00150   0.00052  -0.00100   2.27985
   A108       2.01270  -0.00006  -0.00361  -0.00212  -0.00571   2.00699
   A109       2.13053  -0.00006  -0.00005  -0.00007  -0.00012   2.13041
   A110       2.12654   0.00008   0.00006   0.00012   0.00018   2.12672
   A111       2.02597  -0.00003  -0.00001  -0.00006  -0.00007   2.02590
   A112       2.01111   0.00006  -0.00121  -0.00048  -0.00169   2.00942
   A113       2.14458  -0.00007  -0.00008  -0.00015  -0.00023   2.14435
   A114       2.07083   0.00004   0.00010   0.00009   0.00018   2.07101
   A115       2.06773   0.00003  -0.00004   0.00007   0.00003   2.06776
   A116       1.97892   0.00001  -0.00020   0.00008  -0.00012   1.97881
   A117       1.89396   0.00003  -0.00018  -0.00015  -0.00033   1.89363
   A118       1.91184   0.00000   0.00017   0.00005   0.00022   1.91206
   A119       1.83889  -0.00006  -0.00011   0.00007  -0.00005   1.83884
   A120       1.93995   0.00002   0.00040   0.00004   0.00044   1.94039
   A121       1.89697   0.00000  -0.00009  -0.00011  -0.00021   1.89676
   A122       2.10693   0.00002  -0.00053   0.00021  -0.00031   2.10662
   A123       2.03305  -0.00005   0.00017  -0.00015   0.00001   2.03305
   A124       2.14266   0.00003   0.00030  -0.00002   0.00028   2.14294
   A125       2.04249  -0.00001   0.00281   0.00023   0.00305   2.04554
   A126       2.06480  -0.00007   0.00001  -0.00017  -0.00016   2.06464
   A127       2.16201   0.00005  -0.00033   0.00015  -0.00018   2.16183
   A128       2.04474   0.00002   0.00030  -0.00004   0.00026   2.04501
   A129       1.92054   0.00004   0.00048   0.00004   0.00052   1.92106
   A130       1.89075   0.00003  -0.00027   0.00008  -0.00019   1.89056
   A131       1.91354   0.00000  -0.00024   0.00004  -0.00020   1.91334
   A132       1.91112  -0.00003   0.00003  -0.00012  -0.00009   1.91103
   A133       1.92254  -0.00002   0.00044   0.00000   0.00044   1.92298
   A134       1.90498  -0.00002  -0.00046  -0.00004  -0.00050   1.90448
   A135       1.90322   0.00004   0.00015   0.00009   0.00024   1.90346
   A136       1.90491  -0.00001  -0.00018  -0.00002  -0.00021   1.90470
   A137       1.97903  -0.00002   0.00004  -0.00009  -0.00005   1.97898
   A138       1.87355  -0.00002   0.00002  -0.00005  -0.00003   1.87352
   A139       1.89546   0.00000   0.00010   0.00003   0.00013   1.89559
   A140       1.90479   0.00001  -0.00012   0.00004  -0.00009   1.90470
   A141       1.87069   0.00011   0.00346   0.00254   0.00601   1.87670
   A142       1.60549   0.00000   0.00118   0.00059   0.00177   1.60726
   A143       1.70558   0.00009   0.00022  -0.00041  -0.00016   1.70541
   A144       1.76360  -0.00001   0.00093  -0.00023   0.00068   1.76428
   A145       1.67131  -0.00008   0.00105  -0.00061   0.00042   1.67174
   A146       1.55779  -0.00006  -0.00209  -0.00077  -0.00287   1.55493
   A147       1.34648  -0.00004  -0.00214  -0.00060  -0.00274   1.34374
   A148       1.39659  -0.00008  -0.00070  -0.00017  -0.00087   1.39573
   A149       1.50412   0.00017  -0.00037   0.00070   0.00032   1.50443
   A150       1.56623  -0.00002  -0.00086  -0.00022  -0.00109   1.56514
   A151       1.46412  -0.00010  -0.00008   0.00012   0.00004   1.46416
   A152       1.31424  -0.00003  -0.00206  -0.00169  -0.00375   1.31048
   A153       3.14705   0.00001   0.00282   0.00000   0.00280   3.14985
   A154       3.21717   0.00007   0.00132   0.00195   0.00327   3.22044
   A155       3.63428   0.00010   0.00439   0.00232   0.00670   3.64098
   A156       3.31107   0.00010   0.00140   0.00018   0.00161   3.31268
   A157       3.33852  -0.00022  -0.00159  -0.00179  -0.00339   3.33513
   A158       3.00624  -0.00007   0.00069   0.00063   0.00132   3.00756
   A159       3.08669  -0.00010  -0.00158  -0.00055  -0.00213   3.08457
   A160       3.28588  -0.00009   0.00007  -0.00084  -0.00077   3.28511
    D1        3.11921   0.00000   0.00117  -0.00021   0.00097   3.12018
    D2        1.01397   0.00001   0.00145   0.00007   0.00152   1.01549
    D3       -1.01129  -0.00001   0.00124   0.00001   0.00125  -1.01005
    D4        1.02847   0.00000   0.00122  -0.00022   0.00100   1.02947
    D5       -1.07677   0.00002   0.00150   0.00006   0.00155  -1.07522
    D6       -3.10203  -0.00001   0.00128   0.00000   0.00128  -3.10076
    D7       -1.07664   0.00000   0.00125  -0.00020   0.00107  -1.07557
    D8        3.10130   0.00002   0.00153   0.00008   0.00162   3.10292
    D9        1.07604  -0.00001   0.00132   0.00002   0.00135   1.07739
   D10       -1.97839  -0.00001   0.00197   0.00193   0.00389  -1.97449
   D11        1.14193  -0.00004   0.00060   0.00179   0.00239   1.14432
   D12        0.14021  -0.00002   0.00171   0.00163   0.00334   0.14355
   D13       -3.02266  -0.00005   0.00035   0.00148   0.00183  -3.02083
   D14        2.15921   0.00001   0.00188   0.00172   0.00359   2.16280
   D15       -1.00366  -0.00002   0.00051   0.00158   0.00209  -1.00157
   D16        3.11997  -0.00002  -0.00109  -0.00069  -0.00177   3.11820
   D17       -0.02345  -0.00003  -0.00076  -0.00086  -0.00162  -0.02507
   D18       -0.00313   0.00001   0.00009  -0.00056  -0.00046  -0.00359
   D19        3.13664  -0.00001   0.00042  -0.00073  -0.00032   3.13632
   D20       -3.12473   0.00004   0.00080   0.00107   0.00186  -3.12287
   D21        0.01809   0.00002   0.00080   0.00059   0.00139   0.01948
   D22        0.00059   0.00002  -0.00025   0.00095   0.00070   0.00129
   D23       -3.13978  -0.00001  -0.00025   0.00048   0.00023  -3.13955
   D24        0.00455  -0.00003   0.00010  -0.00004   0.00005   0.00460
   D25       -3.04028  -0.00005   0.00201   0.00127   0.00325  -3.03703
   D26       -3.13536  -0.00002  -0.00020   0.00011  -0.00008  -3.13545
   D27        0.10299  -0.00004   0.00170   0.00143   0.00311   0.10611
   D28        0.00228  -0.00004   0.00033  -0.00103  -0.00071   0.00157
   D29       -3.13945  -0.00002   0.00031  -0.00036  -0.00005  -3.13950
   D30       -3.14054  -0.00002   0.00032  -0.00056  -0.00024  -3.14078
   D31        0.00092   0.00001   0.00031   0.00012   0.00042   0.00133
   D32       -0.00414   0.00005  -0.00026   0.00066   0.00041  -0.00373
   D33        3.04454   0.00003  -0.00215  -0.00065  -0.00281   3.04173
   D34        3.13760   0.00002  -0.00024  -0.00003  -0.00027   3.13733
   D35       -0.09691   0.00000  -0.00213  -0.00134  -0.00348  -0.10039
   D36        1.69491  -0.00004  -0.00281  -0.00310  -0.00591   1.68900
   D37       -2.90139  -0.00011  -0.00111  -0.00336  -0.00446  -2.90585
   D38        0.09591  -0.00002  -0.00117  -0.00253  -0.00369   0.09222
   D39       -1.39178   0.00006  -0.00124  -0.00255  -0.00378  -1.39556
   D40       -1.33314  -0.00004  -0.00055  -0.00153  -0.00209  -1.33523
   D41        0.35375  -0.00011   0.00116  -0.00180  -0.00064   0.35311
   D42       -2.93214  -0.00002   0.00109  -0.00096   0.00013  -2.93201
   D43        1.86335   0.00006   0.00102  -0.00098   0.00004   1.86339
   D44        1.08425   0.00000  -0.00004  -0.00025  -0.00029   1.08396
   D45       -3.08282   0.00000   0.00030  -0.00037  -0.00007  -3.08289
   D46       -1.03073   0.00001   0.00000  -0.00038  -0.00039  -1.03111
   D47       -1.01853  -0.00001  -0.00008  -0.00017  -0.00024  -1.01877
   D48        1.09758   0.00000   0.00027  -0.00029  -0.00001   1.09757
   D49       -3.13350   0.00000  -0.00004  -0.00030  -0.00034  -3.13384
   D50       -3.10733   0.00000  -0.00009  -0.00016  -0.00026  -3.10759
   D51       -0.99122   0.00001   0.00025  -0.00028  -0.00003  -0.99125
   D52        1.06088   0.00001  -0.00006  -0.00029  -0.00035   1.06053
   D53       -1.05610   0.00001   0.00282  -0.00027   0.00256  -1.05354
   D54        1.06334   0.00001   0.00283  -0.00038   0.00246   1.06580
   D55       -3.13713   0.00002   0.00297  -0.00007   0.00290  -3.13422
   D56        3.10018  -0.00001   0.00250  -0.00023   0.00226   3.10244
   D57       -1.06357  -0.00001   0.00251  -0.00034   0.00217  -1.06140
   D58        1.01915   0.00000   0.00265  -0.00004   0.00261   1.02176
   D59        1.06867   0.00002   0.00281  -0.00010   0.00270   1.07137
   D60       -3.09508   0.00002   0.00282  -0.00021   0.00261  -3.09247
   D61       -1.01235   0.00003   0.00296   0.00009   0.00305  -1.00930
   D62       -0.94923   0.00000  -0.00584  -0.00324  -0.00908  -0.95830
   D63        2.14754   0.00002  -0.00587  -0.00386  -0.00972   2.13782
   D64       -3.08902   0.00003  -0.00567  -0.00299  -0.00866  -3.09768
   D65        0.00775   0.00005  -0.00569  -0.00362  -0.00930  -0.00156
   D66        1.14216  -0.00011  -0.00635  -0.00373  -0.01008   1.13208
   D67       -2.04425  -0.00009  -0.00638  -0.00435  -0.01072  -2.05498
   D68        2.96015   0.00010  -0.00007  -0.00105  -0.00112   2.95904
   D69       -0.13355   0.00008  -0.00006  -0.00038  -0.00045  -0.13399
   D70       -2.98315  -0.00005   0.00222   0.00047   0.00268  -2.98047
   D71        0.11399  -0.00003   0.00218  -0.00016   0.00202   0.11600
   D72        0.05210  -0.00001  -0.00206   0.00167  -0.00040   0.05170
   D73       -0.08515   0.00005  -0.00237   0.00130  -0.00107  -0.08622
   D74        2.24185   0.00010   0.00680   0.00397   0.01078   2.25263
   D75       -1.04065   0.00000  -0.00018   0.00029   0.00011  -1.04054
   D76        1.07955   0.00000  -0.00028   0.00022  -0.00006   1.07949
   D77        3.10133   0.00000  -0.00031   0.00034   0.00003   3.10137
   D78       -3.13155  -0.00001  -0.00010   0.00025   0.00015  -3.13139
   D79       -1.01135   0.00000  -0.00020   0.00018  -0.00001  -1.01136
   D80        1.01044   0.00000  -0.00023   0.00030   0.00008   1.01051
   D81        1.06784   0.00000  -0.00016   0.00032   0.00016   1.06800
   D82       -3.09515   0.00000  -0.00025   0.00025   0.00000  -3.09515
   D83       -1.07337   0.00000  -0.00028   0.00037   0.00009  -1.07328
   D84       -0.21398   0.00000   0.00109   0.00035   0.00144  -0.21255
   D85        2.90564   0.00000   0.00065  -0.00035   0.00029   2.90593
   D86       -2.33340   0.00001   0.00122   0.00037   0.00159  -2.33180
   D87        0.78623   0.00000   0.00078  -0.00033   0.00044   0.78667
   D88        1.92315  -0.00001   0.00122   0.00026   0.00148   1.92462
   D89       -1.24041  -0.00002   0.00077  -0.00044   0.00033  -1.24009
   D90        3.11813   0.00001  -0.00063   0.00017  -0.00046   3.11768
   D91        0.01397   0.00000  -0.00026  -0.00012  -0.00038   0.01359
   D92       -0.00430   0.00001  -0.00024   0.00078   0.00054  -0.00375
   D93       -3.10846   0.00000   0.00013   0.00048   0.00062  -3.10784
   D94       -3.11633   0.00000   0.00065  -0.00072  -0.00007  -3.11639
   D95       -0.01342   0.00001  -0.00007   0.00063   0.00056  -0.01285
   D96        0.00863  -0.00001   0.00032  -0.00126  -0.00094   0.00769
   D97        3.11154   0.00001  -0.00041   0.00010  -0.00031   3.11123
   D98       -0.00160  -0.00001   0.00007  -0.00002   0.00005  -0.00155
   D99       -2.89811  -0.00002  -0.00303  -0.00115  -0.00417  -2.90228
   D100       3.10581   0.00000  -0.00027   0.00024  -0.00003   3.10578
   D101       0.20930  -0.00001  -0.00338  -0.00088  -0.00425   0.20505
   D102      -0.01004   0.00000  -0.00029   0.00130   0.00102  -0.00902
   D103       3.07354   0.00003  -0.00205   0.00169  -0.00036   3.07319
   D104      -3.11297  -0.00001   0.00044  -0.00006   0.00039  -3.11258
   D105      -0.02939   0.00001  -0.00132   0.00033  -0.00098  -0.03037
   D106       0.00709   0.00000   0.00013  -0.00078  -0.00065   0.00644
   D107       2.90143   0.00003   0.00299   0.00003   0.00303   2.90446
   D108      -3.07733  -0.00002   0.00187  -0.00116   0.00070  -3.07663
   D109      -0.18300   0.00000   0.00473  -0.00035   0.00438  -0.17861
   D110      -0.45495  -0.00002   0.00188  -0.00060   0.00129  -0.45365
   D111      -2.09348  -0.00001  -0.00011  -0.00134  -0.00145  -2.09492
   D112       1.25292   0.00006   0.00159  -0.00119   0.00040   1.25331
   D113       2.82200   0.00005   0.00120  -0.00123  -0.00003   2.82197
   D114       2.97682  -0.00004  -0.00158  -0.00175  -0.00333   2.97349
   D115       1.33829  -0.00003  -0.00357  -0.00249  -0.00607   1.33222
   D116      -1.59850   0.00004  -0.00188  -0.00234  -0.00423  -1.60273
   D117      -0.02943   0.00003  -0.00227  -0.00238  -0.00465  -0.03407
   D118      -1.06180  -0.00001   0.00052  -0.00083  -0.00031  -1.06211
   D119       3.09470   0.00001   0.00039  -0.00074  -0.00035   3.09435
   D120       1.07006  -0.00001   0.00032  -0.00079  -0.00046   1.06959
   D121       1.04736  -0.00001   0.00050  -0.00076  -0.00026   1.04709
   D122      -1.07932   0.00001   0.00037  -0.00067  -0.00031  -1.07963
   D123      -3.10397  -0.00001   0.00030  -0.00072  -0.00042  -3.10439
   D124       3.13908   0.00000   0.00052  -0.00085  -0.00033   3.13876
   D125       1.01241   0.00001   0.00039  -0.00076  -0.00038   1.01203
   D126      -1.01224   0.00000   0.00032  -0.00081  -0.00049  -1.01273
   D127       0.27972   0.00002  -0.00481  -0.00172  -0.00654   0.27318
   D128      -2.86678   0.00005  -0.00481  -0.00198  -0.00679  -2.87357
   D129       2.40427  -0.00001  -0.00461  -0.00178  -0.00639   2.39787
   D130      -0.74223   0.00002  -0.00460  -0.00205  -0.00665  -0.74888
   D131      -1.84661   0.00002  -0.00479  -0.00172  -0.00651  -1.85312
   D132       1.29008   0.00005  -0.00479  -0.00198  -0.00677   1.28331
   D133      -3.14046   0.00004  -0.00067   0.00101   0.00033  -3.14013
   D134       0.01185   0.00001  -0.00121   0.00070  -0.00051   0.01134
   D135       0.00538   0.00002  -0.00067   0.00124   0.00056   0.00594
   D136      -3.12549  -0.00002  -0.00121   0.00093  -0.00028  -3.12577
   D137       3.13938  -0.00003   0.00041   0.00023   0.00064   3.14002
   D138       0.00798   0.00000   0.00009  -0.00013  -0.00004   0.00794
   D139      -0.00597  -0.00001   0.00041   0.00003   0.00045  -0.00552
   D140      -3.13737   0.00002   0.00010  -0.00033  -0.00024  -3.13760
   D141      -0.00288  -0.00002   0.00070  -0.00209  -0.00138  -0.00426
   D142       3.05828  -0.00003  -0.00165   0.00047  -0.00118   3.05710
   D143       3.12899   0.00001   0.00119  -0.00181  -0.00062   3.12837
   D144      -0.09304   0.00000  -0.00117   0.00075  -0.00041  -0.09345
   D145       0.00443  -0.00001   0.00001  -0.00135  -0.00134   0.00310
   D146      -3.12979   0.00002  -0.00025  -0.00019  -0.00045  -3.13024
   D147       3.13584  -0.00003   0.00032  -0.00098  -0.00065   3.13518
   D148       0.00161   0.00000   0.00006   0.00017   0.00023   0.00184
   D149      -0.00098   0.00002  -0.00043   0.00208   0.00165   0.00067
   D150      -3.06452  -0.00001   0.00200  -0.00046   0.00153  -3.06299
   D151       3.13336  -0.00001  -0.00017   0.00095   0.00078   3.13414
   D152       0.06982  -0.00004   0.00226  -0.00159   0.00066   0.07048
   D153      -1.42625  -0.00001   0.00229  -0.00068   0.00160  -1.42466
   D154       0.44986   0.00009   0.00598   0.00192   0.00789   0.45775
   D155       1.77339   0.00006   0.00347   0.00140   0.00486   1.77825
   D156       3.09514   0.00000   0.00144  -0.00043   0.00102   3.09616
   D157       1.62149  -0.00001  -0.00055   0.00236   0.00180   1.62329
   D158      -2.78559   0.00010   0.00314   0.00495   0.00809  -2.77749
   D159      -1.46205   0.00006   0.00063   0.00443   0.00506  -1.45699
   D160      -0.14030   0.00000  -0.00140   0.00261   0.00122  -0.13908
   D161       0.04878  -0.00005   0.00130  -0.00134  -0.00004   0.04874
   D162      -2.49598  -0.00007  -0.00298  -0.00342  -0.00646  -2.50244
   D163       1.89308   0.00008   0.01056   0.00436   0.01493   1.90801
   D164       0.02138  -0.00002   0.00735   0.00190   0.00926   0.03064
   D165      -1.32514   0.00002   0.00948   0.00250   0.01198  -1.31316
   D166      -2.63838   0.00005   0.01147   0.00417   0.01564  -2.62274
   D167      -0.43525   0.00006   0.00184   0.00128   0.00313  -0.43212
   D168      -2.30695  -0.00005  -0.00137  -0.00117  -0.00254  -2.30949
   D169       2.62971  -0.00001   0.00076  -0.00058   0.00019   2.62990
   D170       1.31648   0.00003   0.00274   0.00109   0.00384   1.32032
   D171       0.87089   0.00004   0.00107   0.00093   0.00201   0.87290
   D172      -2.28959   0.00002   0.00129   0.00059   0.00188  -2.28772
   D173       0.03395   0.00000  -0.00033  -0.00001  -0.00033   0.03362
   D174      -3.11842   0.00000  -0.00282   0.00078  -0.00203  -3.12045
   D175      -3.08977   0.00001  -0.00054   0.00032  -0.00022  -3.08999
   D176       0.04104   0.00002  -0.00302   0.00110  -0.00192   0.03913
   D177      -1.14504   0.00002   0.00039   0.00084   0.00123  -1.14382
   D178       0.89669   0.00001   0.00039   0.00082   0.00121   0.89790
   D179       3.02400   0.00000   0.00012   0.00079   0.00092   3.02491
   D180       1.97873   0.00000   0.00059   0.00051   0.00111   1.97983
   D181      -2.26272   0.00000   0.00059   0.00050   0.00109  -2.26163
   D182      -0.13542  -0.00001   0.00033   0.00047   0.00080  -0.13462
   D183       3.08386   0.00006   0.00000  -0.00052  -0.00051   3.08335
   D184       1.36790   0.00011  -0.00171  -0.00006  -0.00176   1.36614
   D185      -1.64082   0.00001  -0.00193  -0.00126  -0.00320  -1.64402
   D186      -0.17912  -0.00009  -0.00183  -0.00112  -0.00296  -0.18208
   D187      -1.69025   0.00002  -0.00081   0.00042  -0.00039  -1.69064
   D188       0.34637  -0.00003  -0.00119   0.00046  -0.00073   0.34564
   D189       2.41489  -0.00001  -0.00131   0.00026  -0.00105   2.41384
   D190       1.46210   0.00001   0.00167  -0.00037   0.00131   1.46341
   D191      -2.78446  -0.00003   0.00129  -0.00033   0.00097  -2.78350
   D192      -0.71594  -0.00002   0.00117  -0.00052   0.00065  -0.71530
   D193       0.80193  -0.00003   0.00136  -0.00182  -0.00045   0.80148
   D194      -2.37414   0.00000  -0.00069  -0.00052  -0.00120  -2.37535
   D195      -1.26677  -0.00003   0.00177  -0.00172   0.00004  -1.26672
   D196       1.84035   0.00000  -0.00029  -0.00043  -0.00071   1.83963
   D197       2.96472   0.00000   0.00174  -0.00165   0.00009   2.96482
   D198      -0.21135   0.00003  -0.00031  -0.00035  -0.00066  -0.21201
   D199       1.21757   0.00009   0.00158   0.00338   0.00497   1.22254
   D200      -1.88732   0.00006   0.00377   0.00200   0.00579  -1.88154
   D201      -0.00625   0.00000   0.00173  -0.00095   0.00078  -0.00547
   D202      -2.97959   0.00000   0.00183  -0.00055   0.00129  -2.97830
   D203       3.10009   0.00003  -0.00039   0.00039   0.00000   3.10009
   D204       0.12676   0.00003  -0.00029   0.00079   0.00050   0.12726
   D205       2.02610   0.00007  -0.00112  -0.00116  -0.00228   2.02382
   D206      -2.66390   0.00011  -0.00005  -0.00041  -0.00045  -2.66436
   D207       0.33825  -0.00001  -0.00126  -0.00079  -0.00206   0.33619
   D208      -1.25589  -0.00001  -0.00061  -0.00072  -0.00134  -1.25723
   D209      -2.28815   0.00000   0.00522   0.00160   0.00682  -2.28134
   D210      -0.19935   0.00001   0.00538   0.00152   0.00690  -0.19245
   D211       1.87793   0.00000   0.00452   0.00155   0.00607   1.88399
   D212       1.01992   0.00001   0.00535   0.00201   0.00735   1.02727
   D213       3.10872   0.00002   0.00551   0.00193   0.00743   3.11615
   D214      -1.09719   0.00001   0.00465   0.00195   0.00660  -1.09059
         Item               Value     Threshold  Converged?
 Maximum Force            0.000879     0.000450     NO 
 RMS     Force            0.000071     0.000300     YES
 Maximum Displacement     0.024533     0.001800     NO 
 RMS     Displacement     0.005147     0.001200     NO 
 Predicted change in Energy=-1.045369D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.552725   -3.102134   -2.630076
      2          6           0       -3.816856   -1.866373   -3.214683
      3          6           0       -2.462186   -1.629229   -2.606589
      4          6           0       -1.963918   -0.612431   -1.804145
      5          7           0       -1.390116   -2.521529   -2.764832
      6          6           0       -0.307252   -2.033120   -2.072207
      7          7           0       -0.623685   -0.875864   -1.474746
      8          6           0       -5.362610   -0.401697    0.150959
      9          6           0       -5.868689    0.856750    0.889297
     10          6           0       -5.111073    2.144635    0.476341
     11          6           0       -3.628708    2.019593    0.788718
     12          8           0       -3.195668    1.737303    1.938215
     13          8           0       -2.799922    2.179660   -0.273869
     14          6           0       -2.494078   -2.905194    4.053376
     15          6           0       -1.086445   -2.530471    4.566819
     16          6           0       -0.261995   -1.776913    3.555044
     17          6           0       -0.420423   -1.538592    2.198938
     18          7           0        0.924370   -1.104354    3.898612
     19          6           0        1.434381   -0.486760    2.783039
     20          7           0        0.638018   -0.739464    1.734579
     21          6           0        4.167849   -4.704180   -0.505246
     22          6           0        4.785296   -3.494629   -1.237154
     23          6           0        3.895985   -2.281569   -1.195970
     24          6           0        2.796195   -1.957768   -0.416430
     25          7           0        4.078065   -1.170703   -2.037299
     26          6           0        3.110826   -0.236080   -1.759745
     27          7           0        2.321563   -0.690921   -0.780958
     28          1           0       -5.539816   -3.210918   -3.094657
     29          1           0       -4.692596   -2.995581   -1.548603
     30          1           0       -3.996192   -4.031448   -2.812123
     31          1           0       -4.423808   -0.970401   -3.045893
     32          1           0       -3.726502   -1.978789   -4.305474
     33          1           0       -2.470160    0.272273   -1.451344
     34          1           0       -1.413215   -3.379664   -3.300371
     35          1           0        0.649501   -2.526519   -2.029909
     36          1           0       -4.309153   -0.600824    0.385138
     37          1           0       -5.456902   -0.282031   -0.937349
     38          1           0       -5.946007   -1.284218    0.444816
     39          1           0       -6.938866    0.999698    0.686299
     40          1           0       -5.757611    0.717585    1.971890
     41          1           0       -5.236759    2.350515   -0.591887
     42          1           0       -5.512220    2.997486    1.040510
     43          1           0       -3.064130   -2.009443    3.780479
     44          1           0       -3.049041   -3.440045    4.832100
     45          1           0       -2.436431   -3.559858    3.174505
     46          1           0       -1.190030   -1.915336    5.473190
     47          1           0       -0.555219   -3.445325    4.870893
     48          1           0       -1.218390   -1.851112    1.546523
     49          1           0        1.320743   -1.053423    4.828672
     50          1           0        2.304082    0.151794    2.754827
     51          1           0        3.998010   -4.482893    0.555548
     52          1           0        3.210057   -4.993759   -0.954317
     53          1           0        4.842199   -5.565856   -0.559841
     54          1           0        4.986537   -3.767096   -2.283935
     55          1           0        5.760006   -3.256918   -0.785459
     56          1           0        2.326863   -2.526439    0.368007
     57          1           0        4.800208   -1.078166   -2.740648
     58          1           0        2.990475    0.714391   -2.251241
     59          8           0       -0.631033    1.470220    0.564814
     60          1           0       -0.905764    1.326302    1.495811
     61          1           0       -1.752405    1.905073    0.020100
     62          6           0        3.639326    2.700556    1.012572
     63          8           0        3.006508    1.812082    1.644866
     64          7           0        2.997426    3.678109    0.286798
     65          6           0        1.541552    3.791288    0.222755
     66          6           0        0.933563    3.131765   -1.022968
     67          8           0        1.303263    1.965592   -1.389459
     68          7           0       -0.026848    3.830823   -1.666883
     69          1           0        1.113195    3.252090    1.074840
     70          1           0        1.251973    4.846745    0.293507
     71          1           0        3.556991    4.355528   -0.216800
     72          1           0       -0.293220    4.736795   -1.295380
     73          6           0       -0.856528    3.278244   -2.753486
     74          1           0       -0.863285    3.964425   -3.607418
     75          1           0       -0.429372    2.321233   -3.058590
     76          1           0       -1.877663    3.116140   -2.390793
     77          6           0        5.158445    2.768263    1.027842
     78          1           0        5.496196    3.001940    2.044298
     79          1           0        5.564084    1.785314    0.766977
     80          1           0        5.567097    3.518595    0.342592
     81         29           0        0.682766    0.238168   -0.095687
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0975094      0.0705035      0.0645817
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5157.3705059226 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33961 LenP2D=  123326.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001199   -0.000109   -0.000571 Ang=   0.15 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47954643     A.U. after   16 cycles
            NFock= 16  Conv=0.53D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33961 LenP2D=  123326.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000038856   -0.000062852    0.000018831
      3        6           0.000097910   -0.000012936    0.000133614
      4        6          -0.000079128   -0.000035301   -0.000176143
      5        7          -0.000055646   -0.000002741   -0.000054151
      6        6          -0.000105054   -0.000049475    0.000062298
      7        7           0.000200765    0.000150059    0.000162065
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000030425    0.000210020    0.000068170
     10        6           0.000180344   -0.000439512   -0.000048525
     11        6          -0.000184864    0.000011794    0.000061075
     12        8           0.000131748    0.000032909   -0.000027836
     13        8           0.000046724    0.000108676    0.000098855
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000011961   -0.000029353    0.000011137
     16        6           0.000118539   -0.000058232   -0.000208693
     17        6           0.000040329   -0.000000096    0.000123293
     18        7          -0.000026507    0.000071426    0.000080013
     19        6          -0.000114879   -0.000123268   -0.000099561
     20        7           0.000052316    0.000101646   -0.000098409
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000005232    0.000009960   -0.000037248
     23        6           0.000162767   -0.000113865    0.000077420
     24        6           0.000005038   -0.000200997    0.000215106
     25        7          -0.000038643   -0.000053928   -0.000141989
     26        6           0.000051610   -0.000153120    0.000144308
     27        7          -0.000077164    0.000775487   -0.000494628
     28        1          -0.000001502    0.000015257   -0.000000115
     29        1          -0.000000742   -0.000011256   -0.000014205
     30        1           0.000000003    0.000020653    0.000012348
     31        1           0.000001619    0.000006704   -0.000010371
     32        1          -0.000009534    0.000007023   -0.000017438
     33        1          -0.000000528    0.000025340   -0.000007165
     34        1           0.000013073   -0.000001620   -0.000004233
     35        1           0.000011796    0.000003901   -0.000021499
     36        1          -0.000011471    0.000002473    0.000018824
     37        1           0.000008012   -0.000004647   -0.000016272
     38        1          -0.000018080   -0.000008406   -0.000016511
     39        1          -0.000001485   -0.000020432    0.000006472
     40        1           0.000009387   -0.000027061   -0.000015768
     41        1          -0.000014472    0.000063590   -0.000010819
     42        1          -0.000030668    0.000130445   -0.000018870
     43        1           0.000018788    0.000001346   -0.000006314
     44        1           0.000009921    0.000003771    0.000008277
     45        1           0.000012708    0.000008854   -0.000000623
     46        1           0.000002289    0.000019889    0.000006577
     47        1          -0.000012193    0.000004467    0.000007462
     48        1          -0.000001894    0.000009163   -0.000016065
     49        1           0.000015606    0.000015021    0.000008472
     50        1           0.000031881    0.000034851    0.000031069
     51        1           0.000010506   -0.000002589    0.000001211
     52        1           0.000011642   -0.000016497    0.000002664
     53        1          -0.000000181    0.000004361   -0.000003768
     54        1           0.000019539    0.000002504   -0.000008295
     55        1          -0.000009027    0.000026820    0.000006806
     56        1          -0.000003834    0.000010589    0.000002407
     57        1           0.000008957    0.000024680    0.000012785
     58        1          -0.000061255    0.000012436    0.000044424
     59        8          -0.000617316   -0.000491238    0.000110798
     60        1          -0.000014788    0.000077657    0.000074121
     61        1           0.000354481    0.000178341   -0.000287448
     62        6           0.000063591    0.000146072   -0.000082923
     63        8           0.000066497   -0.000061131    0.000060206
     64        7          -0.000023400   -0.000149042   -0.000050918
     65        6           0.000034859   -0.000064373    0.000009262
     66        6          -0.000081711    0.000117492   -0.000173023
     67        8           0.000053880   -0.000097242    0.000088329
     68        7          -0.000067981    0.000021407    0.000127452
     69        1          -0.000018845    0.000002093    0.000019538
     70        1           0.000004676    0.000012893    0.000000593
     71        1           0.000000785    0.000017652    0.000057579
     72        1           0.000008059    0.000007844   -0.000020114
     73        6           0.000060611   -0.000017183   -0.000101864
     74        1          -0.000009653    0.000000381    0.000009249
     75        1           0.000004749   -0.000015923    0.000025439
     76        1          -0.000005582   -0.000019467   -0.000001149
     77        6          -0.000027646   -0.000038565    0.000004246
     78        1           0.000005632    0.000011242    0.000008802
     79        1           0.000014672    0.000009599   -0.000004805
     80        1          -0.000009327   -0.000000359   -0.000005422
     81       29          -0.000039187   -0.000157143    0.000289118
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000775487 RMS     0.000110792

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000463617 RMS     0.000055627
 Search for a local minimum.
 Step number  25 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23   24   25
 DE= -1.46D-05 DEPred=-1.05D-05 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 6.15D-02 DXNew= 3.0321D+00 1.8454D-01
 Trust test= 1.40D+00 RLast= 6.15D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  1  1  0
     Eigenvalues ---    0.00114   0.00229   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00302   0.00350   0.00435   0.00462   0.00526
     Eigenvalues ---    0.00529   0.00552   0.00626   0.00718   0.00776
     Eigenvalues ---    0.00827   0.00948   0.01078   0.01270   0.01332
     Eigenvalues ---    0.01378   0.01402   0.01416   0.01440   0.01527
     Eigenvalues ---    0.01611   0.01713   0.01734   0.01793   0.01826
     Eigenvalues ---    0.01834   0.01869   0.01945   0.01994   0.02072
     Eigenvalues ---    0.02182   0.02210   0.02222   0.02273   0.02287
     Eigenvalues ---    0.02303   0.02421   0.02459   0.02695   0.02807
     Eigenvalues ---    0.02950   0.03307   0.03553   0.03622   0.03673
     Eigenvalues ---    0.04024   0.04031   0.04084   0.04326   0.04683
     Eigenvalues ---    0.04895   0.05016   0.05113   0.05248   0.05325
     Eigenvalues ---    0.05368   0.05373   0.05377   0.05398   0.05422
     Eigenvalues ---    0.05484   0.05510   0.05516   0.05532   0.05548
     Eigenvalues ---    0.05679   0.05956   0.06378   0.06881   0.06998
     Eigenvalues ---    0.07380   0.07446   0.07481   0.07630   0.07861
     Eigenvalues ---    0.07965   0.08313   0.08915   0.09120   0.09330
     Eigenvalues ---    0.09393   0.09491   0.09561   0.10008   0.10120
     Eigenvalues ---    0.10521   0.11773   0.11903   0.12365   0.12695
     Eigenvalues ---    0.12944   0.12961   0.13021   0.13342   0.14070
     Eigenvalues ---    0.14889   0.15847   0.15924   0.15937   0.15974
     Eigenvalues ---    0.15984   0.15989   0.15992   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16005   0.16006   0.16009   0.16015
     Eigenvalues ---    0.16026   0.16037   0.16051   0.16067   0.16202
     Eigenvalues ---    0.16370   0.16697   0.18332   0.19418   0.20387
     Eigenvalues ---    0.21237   0.21537   0.21916   0.22192   0.22284
     Eigenvalues ---    0.22665   0.22782   0.22996   0.23042   0.23412
     Eigenvalues ---    0.23518   0.24370   0.24515   0.24711   0.24952
     Eigenvalues ---    0.25146   0.25201   0.25336   0.26979   0.27368
     Eigenvalues ---    0.28064   0.28099   0.28138   0.28154   0.28306
     Eigenvalues ---    0.29602   0.30506   0.31183   0.31450   0.31652
     Eigenvalues ---    0.31926   0.33594   0.33630   0.33643   0.33691
     Eigenvalues ---    0.33696   0.33754   0.33762   0.33777   0.33813
     Eigenvalues ---    0.33859   0.33979   0.33980   0.34023   0.34031
     Eigenvalues ---    0.34043   0.34061   0.34077   0.34095   0.34102
     Eigenvalues ---    0.34132   0.34164   0.34173   0.34180   0.34185
     Eigenvalues ---    0.34229   0.34233   0.34260   0.34282   0.34288
     Eigenvalues ---    0.34602   0.35113   0.35173   0.35980   0.36307
     Eigenvalues ---    0.36307   0.36334   0.36344   0.36368   0.39079
     Eigenvalues ---    0.39561   0.39763   0.42397   0.42631   0.42696
     Eigenvalues ---    0.45132   0.45161   0.45305   0.45492   0.45595
     Eigenvalues ---    0.45606   0.45701   0.46171   0.48735   0.48885
     Eigenvalues ---    0.49022   0.49267   0.49285   0.54844   0.54996
     Eigenvalues ---    0.55158   0.55673   0.55973   0.71758   0.71912
     Eigenvalues ---    0.747211000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-3.73224861D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.33569    0.23782   -0.81140   -0.04575    0.28365
 Iteration  1 RMS(Cart)=  0.00599452 RMS(Int)=  0.00001113
 Iteration  2 RMS(Cart)=  0.00002476 RMS(Int)=  0.00000531
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000531
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442  -0.00005   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977  -0.00001   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00001   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385  -0.00002   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00001   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00003   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473   0.00006   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00001   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746  -0.00002   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00010   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519  -0.00002   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231  -0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93387   0.00001  -0.00019   0.00012  -0.00007   2.93380
    R2        2.07183   0.00000   0.00001   0.00002   0.00002   2.07185
    R3        2.07052   0.00001   0.00003  -0.00001   0.00002   2.07054
    R4        2.07569   0.00002   0.00005  -0.00001   0.00005   2.07573
    R5        2.84160  -0.00001  -0.00007   0.00006   0.00000   2.84160
    R6        2.06979   0.00000  -0.00002   0.00000  -0.00002   2.06976
    R7        2.07924  -0.00002  -0.00005  -0.00003  -0.00007   2.07916
    R8        2.62261   0.00004  -0.00019   0.00004  -0.00015   2.62246
    R9        2.65274  -0.00005   0.00003  -0.00003   0.00001   2.65275
   R10        2.65513   0.00002   0.00011   0.00006   0.00016   2.65529
   R11        2.03832  -0.00001   0.00006   0.00001   0.00008   2.03840
   R12        2.59854  -0.00003  -0.00012   0.00000  -0.00011   2.59843
   R13        1.91202   0.00000   0.00000   0.00000   0.00000   1.91202
   R14        2.53275  -0.00005   0.00008  -0.00004   0.00003   2.53278
   R15        2.03583   0.00001   0.00001   0.00001   0.00002   2.03585
   R16        4.16156   0.00004  -0.00580  -0.00022  -0.00601   4.15554
   R17        2.91836  -0.00004  -0.00008   0.00000  -0.00009   2.91827
   R18        2.07377  -0.00001  -0.00001  -0.00001  -0.00001   2.07375
   R19        2.07666  -0.00001  -0.00003  -0.00002  -0.00004   2.07661
   R20        2.07487   0.00000   0.00000   0.00002   0.00001   2.07488
   R21        2.92948   0.00014   0.00045   0.00027   0.00072   2.93020
   R22        2.07605   0.00000   0.00005  -0.00001   0.00005   2.07610
   R23        2.07329   0.00000   0.00007  -0.00001   0.00006   2.07335
   R24        2.87252  -0.00012  -0.00017  -0.00005  -0.00022   2.87230
   R25        2.06948  -0.00004  -0.00006  -0.00004  -0.00010   2.06938
   R26        2.07574  -0.00004  -0.00013  -0.00007  -0.00021   2.07554
   R27        2.38177   0.00005   0.00043   0.00010   0.00053   2.38230
   R28        2.56446   0.00003  -0.00052  -0.00020  -0.00070   2.56376
   R29        4.47522  -0.00011  -0.00097   0.00376   0.00277   4.47800
   R30        2.12046   0.00001   0.00349   0.00181   0.00530   2.12577
   R31        2.91868   0.00003   0.00006   0.00004   0.00010   2.91878
   R32        2.07164  -0.00001   0.00000  -0.00002  -0.00002   2.07162
   R33        2.07049  -0.00001  -0.00001   0.00000  -0.00001   2.07047
   R34        2.07382   0.00000   0.00001  -0.00001   0.00001   2.07383
   R35        2.84795   0.00000   0.00000  -0.00005  -0.00005   2.84790
   R36        2.07924  -0.00001  -0.00001  -0.00001  -0.00002   2.07922
   R37        2.08009   0.00000   0.00000  -0.00001  -0.00002   2.08007
   R38        2.61911   0.00007  -0.00005   0.00007   0.00002   2.61913
   R39        2.65763  -0.00009   0.00009  -0.00014  -0.00005   2.65757
   R40        2.65541  -0.00006  -0.00018  -0.00002  -0.00020   2.65521
   R41        2.03535  -0.00001   0.00000   0.00000  -0.00001   2.03535
   R42        2.59522   0.00001   0.00018  -0.00007   0.00011   2.59533
   R43        1.91294   0.00000  -0.00002   0.00002   0.00000   1.91294
   R44        2.53345   0.00002  -0.00018   0.00011  -0.00007   2.53338
   R45        2.03962   0.00000  -0.00004   0.00004   0.00000   2.03962
   R46        3.92210   0.00013   0.00098  -0.00082   0.00015   3.92225
   R47        2.91529   0.00003  -0.00008   0.00005  -0.00003   2.91527
   R48        2.07276   0.00000   0.00000   0.00000   0.00000   2.07276
   R49        2.07258  -0.00001   0.00005  -0.00004   0.00001   2.07259
   R50        2.07028   0.00000  -0.00001   0.00001   0.00000   2.07027
   R51        2.84345  -0.00002   0.00002   0.00000   0.00003   2.84348
   R52        2.07912   0.00000  -0.00003   0.00002  -0.00001   2.07911
   R53        2.07921  -0.00002   0.00003  -0.00003   0.00000   2.07921
   R54        2.61989   0.00002  -0.00014   0.00008  -0.00005   2.61984
   R55        2.65573  -0.00004   0.00027  -0.00012   0.00015   2.65588
   R56        2.64768  -0.00020   0.00010  -0.00020  -0.00009   2.64759
   R57        2.03442   0.00001   0.00001   0.00000   0.00001   2.03444
   R58        2.59527  -0.00002  -0.00015  -0.00002  -0.00017   2.59510
   R59        1.91297   0.00001   0.00000   0.00001   0.00001   1.91298
   R60        2.52676   0.00019  -0.00001   0.00019   0.00018   2.52694
   R61        2.03481   0.00001   0.00008  -0.00003   0.00005   2.03486
   R62        3.78816   0.00000  -0.00080  -0.00002  -0.00081   3.78736
   R63        1.85438  -0.00006  -0.00015  -0.00008  -0.00024   1.85414
   R64        2.49507  -0.00046  -0.00960  -0.00338  -0.01297   2.48210
   R65        3.62526   0.00023   0.00126   0.00043   0.00170   3.62696
   R66        2.38259  -0.00004  -0.00004  -0.00007  -0.00011   2.38247
   R67        2.60096   0.00011   0.00017   0.00011   0.00028   2.60124
   R68        2.87371  -0.00001  -0.00001  -0.00001  -0.00001   2.87370
   R69        6.24082   0.00006   0.00041   0.01494   0.01535   6.25617
   R70        2.76216   0.00003   0.00012  -0.00008   0.00004   2.76219
   R71        1.91378   0.00000  -0.00002   0.00000  -0.00002   1.91376
   R72        2.90087   0.00001  -0.00002   0.00007   0.00004   2.90091
   R73        2.07033   0.00000   0.00008  -0.00008   0.00000   2.07033
   R74        2.07255  -0.00001  -0.00004  -0.00001  -0.00004   2.07251
   R75        2.41335   0.00006  -0.00049   0.00022  -0.00027   2.41307
   R76        2.55337   0.00003   0.00025  -0.00012   0.00013   2.55350
   R77        4.24363   0.00007  -0.00056   0.00046  -0.00010   4.24353
   R78        1.91763   0.00000  -0.00003   0.00002  -0.00001   1.91762
   R79        2.78657  -0.00009  -0.00013  -0.00010  -0.00024   2.78634
   R80        2.07017   0.00001   0.00000   0.00004   0.00004   2.07021
   R81        2.06268   0.00000   0.00003  -0.00001   0.00002   2.06270
   R82        2.07056   0.00000   0.00003  -0.00004  -0.00001   2.07054
   R83        2.07170  -0.00001  -0.00003   0.00000  -0.00003   2.07167
   R84        2.06904   0.00001   0.00004   0.00001   0.00005   2.06909
   R85        2.06971   0.00000  -0.00001  -0.00001  -0.00001   2.06970
    A1        1.92426   0.00002   0.00023   0.00002   0.00025   1.92451
    A2        1.93346  -0.00003  -0.00003  -0.00012  -0.00016   1.93331
    A3        1.95074   0.00002   0.00015  -0.00004   0.00011   1.95085
    A4        1.88911   0.00000  -0.00014   0.00004  -0.00010   1.88901
    A5        1.87758  -0.00002  -0.00015   0.00007  -0.00008   1.87750
    A6        1.88657   0.00001  -0.00006   0.00004  -0.00002   1.88654
    A7        1.98259  -0.00013  -0.00064   0.00000  -0.00063   1.98196
    A8        1.90756   0.00004  -0.00006  -0.00005  -0.00011   1.90745
    A9        1.90805   0.00002   0.00040  -0.00003   0.00036   1.90842
   A10        1.88378   0.00003  -0.00011   0.00004  -0.00008   1.88370
   A11        1.92095   0.00005   0.00035   0.00002   0.00037   1.92132
   A12        1.85653  -0.00001   0.00010   0.00003   0.00013   1.85666
   A13        2.30879   0.00000  -0.00044  -0.00011  -0.00055   2.30825
   A14        2.14383  -0.00001   0.00028   0.00014   0.00042   2.14424
   A15        1.83040   0.00001   0.00013  -0.00004   0.00009   1.83049
   A16        1.91841  -0.00005  -0.00009  -0.00006  -0.00014   1.91827
   A17        2.24151   0.00002  -0.00028   0.00006  -0.00022   2.24129
   A18        2.12326   0.00002   0.00037  -0.00001   0.00036   2.12362
   A19        1.89532   0.00001  -0.00005   0.00011   0.00006   1.89538
   A20        2.19117   0.00001   0.00013  -0.00004   0.00009   2.19126
   A21        2.19669  -0.00002  -0.00008  -0.00007  -0.00015   2.19654
   A22        1.92335   0.00001   0.00000  -0.00011  -0.00011   1.92324
   A23        2.16092   0.00001  -0.00005   0.00014   0.00009   2.16102
   A24        2.19891  -0.00003   0.00005  -0.00004   0.00001   2.19893
   A25        1.85729   0.00001   0.00000   0.00009   0.00010   1.85738
   A26        2.23680  -0.00019  -0.00131  -0.00041  -0.00171   2.23509
   A27        2.18448   0.00018   0.00121   0.00026   0.00149   2.18597
   A28        1.93952   0.00003   0.00014   0.00008   0.00022   1.93974
   A29        1.93545  -0.00001   0.00016  -0.00011   0.00005   1.93550
   A30        1.93147  -0.00004  -0.00039   0.00000  -0.00039   1.93108
   A31        1.88963  -0.00001  -0.00010  -0.00005  -0.00015   1.88949
   A32        1.88295   0.00001   0.00013   0.00001   0.00014   1.88309
   A33        1.88282   0.00002   0.00007   0.00006   0.00013   1.88295
   A34        1.97086   0.00005   0.00084  -0.00004   0.00081   1.97167
   A35        1.91443   0.00000  -0.00011   0.00005  -0.00007   1.91437
   A36        1.91263   0.00000  -0.00010   0.00011   0.00001   1.91264
   A37        1.89521  -0.00003  -0.00032  -0.00001  -0.00033   1.89488
   A38        1.89521  -0.00003  -0.00025  -0.00016  -0.00041   1.89480
   A39        1.87282   0.00001  -0.00011   0.00005  -0.00006   1.87276
   A40        1.93212  -0.00009  -0.00030  -0.00033  -0.00064   1.93148
   A41        1.93900  -0.00001  -0.00025  -0.00022  -0.00047   1.93853
   A42        1.90682  -0.00006  -0.00085  -0.00021  -0.00105   1.90577
   A43        1.90481   0.00005   0.00035   0.00014   0.00049   1.90530
   A44        1.89068   0.00007   0.00027   0.00032   0.00059   1.89128
   A45        1.88927   0.00004   0.00082   0.00034   0.00115   1.89042
   A46        2.14231   0.00002  -0.00053  -0.00008  -0.00062   2.14169
   A47        2.00972   0.00003   0.00065   0.00004   0.00070   2.01041
   A48        2.13023  -0.00005  -0.00014   0.00001  -0.00011   2.13012
   A49        1.77288  -0.00005  -0.00040  -0.00029  -0.00069   1.77220
   A50        1.91360   0.00001  -0.00006  -0.00045  -0.00049   1.91312
   A51        1.93738  -0.00002  -0.00004  -0.00002  -0.00006   1.93732
   A52        1.92175   0.00000   0.00004  -0.00004   0.00000   1.92175
   A53        1.94238  -0.00001  -0.00003  -0.00003  -0.00006   1.94232
   A54        1.88853   0.00001   0.00001   0.00005   0.00006   1.88859
   A55        1.89167   0.00002   0.00005   0.00005   0.00010   1.89177
   A56        1.88031   0.00000  -0.00003  -0.00001  -0.00004   1.88027
   A57        1.97873  -0.00004  -0.00012  -0.00016  -0.00028   1.97845
   A58        1.90042   0.00001  -0.00004   0.00008   0.00003   1.90045
   A59        1.90713   0.00000   0.00000  -0.00003  -0.00003   1.90710
   A60        1.90180   0.00002   0.00003   0.00013   0.00016   1.90196
   A61        1.91455   0.00001   0.00014  -0.00002   0.00012   1.91467
   A62        1.85723  -0.00001   0.00000   0.00002   0.00002   1.85725
   A63        2.31901  -0.00013  -0.00009  -0.00040  -0.00049   2.31852
   A64        2.13719   0.00011   0.00014   0.00030   0.00044   2.13763
   A65        1.82681   0.00001  -0.00005   0.00011   0.00005   1.82686
   A66        1.91243  -0.00001   0.00007  -0.00010  -0.00003   1.91240
   A67        2.24910  -0.00001  -0.00022   0.00001  -0.00021   2.24889
   A68        2.12104   0.00002   0.00015   0.00007   0.00021   2.12126
   A69        1.90699  -0.00001  -0.00007  -0.00003  -0.00009   1.90689
   A70        2.18809   0.00001  -0.00007   0.00008   0.00001   2.18809
   A71        2.18743   0.00000   0.00014  -0.00008   0.00006   2.18749
   A72        1.90701   0.00001  -0.00003   0.00001  -0.00002   1.90698
   A73        2.19757   0.00000   0.00010  -0.00001   0.00009   2.19766
   A74        2.17697  -0.00001  -0.00008   0.00006  -0.00001   2.17696
   A75        1.87150  -0.00001   0.00008   0.00000   0.00008   1.87158
   A76        2.18406   0.00003  -0.00017  -0.00072  -0.00090   2.18316
   A77        2.19946  -0.00002   0.00085   0.00060   0.00145   2.20091
   A78        1.94188   0.00000  -0.00007   0.00005  -0.00003   1.94185
   A79        1.94151  -0.00002   0.00019  -0.00014   0.00005   1.94155
   A80        1.92481   0.00001   0.00002   0.00000   0.00002   1.92483
   A81        1.89024   0.00002  -0.00005   0.00008   0.00002   1.89025
   A82        1.87778   0.00000  -0.00001   0.00001   0.00000   1.87778
   A83        1.88544   0.00001  -0.00008   0.00002  -0.00006   1.88538
   A84        1.96335  -0.00015   0.00002  -0.00012  -0.00008   1.96327
   A85        1.90755   0.00002   0.00008  -0.00005   0.00003   1.90758
   A86        1.90624   0.00005   0.00003  -0.00002   0.00000   1.90624
   A87        1.91112   0.00005   0.00000   0.00005   0.00005   1.91118
   A88        1.91577   0.00006  -0.00015   0.00016   0.00001   1.91578
   A89        1.85673  -0.00002   0.00001  -0.00003  -0.00001   1.85672
   A90        2.30842  -0.00022   0.00013  -0.00031  -0.00017   2.30825
   A91        2.14634   0.00022  -0.00013   0.00036   0.00022   2.14656
   A92        1.82841   0.00000   0.00000  -0.00005  -0.00004   1.82837
   A93        1.91094   0.00008   0.00001   0.00012   0.00012   1.91106
   A94        2.25514  -0.00004   0.00003  -0.00012  -0.00009   2.25504
   A95        2.11707  -0.00003  -0.00003  -0.00001  -0.00004   2.11703
   A96        1.90255  -0.00003  -0.00007   0.00002  -0.00004   1.90250
   A97        2.19030  -0.00001  -0.00010  -0.00005  -0.00016   2.19015
   A98        2.19029   0.00004   0.00016   0.00003   0.00019   2.19048
   A99        1.90940   0.00001   0.00009   0.00001   0.00010   1.90950
   A100       2.19837   0.00002   0.00016   0.00009   0.00025   2.19862
   A101       2.17539  -0.00003  -0.00025  -0.00009  -0.00034   2.17505
   A102       1.87346  -0.00006  -0.00003  -0.00010  -0.00013   1.87333
   A103       2.22316   0.00041   0.00015   0.00083   0.00100   2.22416
   A104       2.18357  -0.00035  -0.00019  -0.00070  -0.00089   2.18268
   A105       1.77413   0.00003   0.00229   0.00101   0.00331   1.77744
   A106       2.00887  -0.00015   0.00187  -0.00128   0.00059   2.00946
   A107       2.27985   0.00011  -0.00112   0.00119   0.00008   2.27993
   A108       2.00699  -0.00001  -0.00188  -0.00187  -0.00375   2.00325
   A109       2.13041  -0.00006  -0.00010  -0.00005  -0.00015   2.13027
   A110       2.12672   0.00007   0.00015   0.00012   0.00028   2.12700
   A111       2.02590  -0.00001  -0.00004  -0.00009  -0.00013   2.02578
   A112       2.00942   0.00007   0.00080  -0.00160  -0.00080   2.00862
   A113       2.14435  -0.00005  -0.00020  -0.00008  -0.00028   2.14407
   A114       2.07101   0.00003   0.00020   0.00003   0.00023   2.07124
   A115       2.06776   0.00002   0.00000   0.00006   0.00006   2.06782
   A116       1.97881   0.00000  -0.00022   0.00014  -0.00008   1.97873
   A117       1.89363   0.00001  -0.00002  -0.00015  -0.00017   1.89346
   A118       1.91206   0.00000   0.00011  -0.00001   0.00009   1.91215
   A119       1.83884  -0.00002  -0.00030   0.00034   0.00003   1.83888
   A120       1.94039   0.00000   0.00044  -0.00019   0.00025   1.94065
   A121       1.89676   0.00000  -0.00004  -0.00012  -0.00016   1.89660
   A122       2.10662   0.00003  -0.00034   0.00025  -0.00010   2.10652
   A123       2.03305  -0.00006   0.00011  -0.00024  -0.00012   2.03293
   A124       2.14294   0.00003   0.00019   0.00002   0.00021   2.14315
   A125       2.04554  -0.00009   0.00196  -0.00038   0.00159   2.04712
   A126       2.06464  -0.00006  -0.00018  -0.00010  -0.00028   2.06436
   A127       2.16183   0.00009  -0.00016   0.00024   0.00008   2.16191
   A128       2.04501  -0.00002   0.00033  -0.00016   0.00016   2.04517
   A129       1.92106   0.00001   0.00039   0.00000   0.00039   1.92146
   A130       1.89056   0.00003  -0.00014   0.00009  -0.00004   1.89052
   A131       1.91334  -0.00001  -0.00004  -0.00012  -0.00016   1.91318
   A132       1.91103  -0.00002  -0.00010  -0.00008  -0.00018   1.91085
   A133       1.92298  -0.00001   0.00029  -0.00003   0.00026   1.92324
   A134       1.90448   0.00001  -0.00042   0.00014  -0.00028   1.90420
   A135       1.90346   0.00001   0.00016  -0.00002   0.00014   1.90360
   A136       1.90470   0.00002  -0.00009   0.00006  -0.00002   1.90468
   A137       1.97898  -0.00001  -0.00005  -0.00001  -0.00006   1.97892
   A138       1.87352  -0.00002  -0.00005  -0.00007  -0.00012   1.87341
   A139       1.89559   0.00000   0.00010  -0.00003   0.00007   1.89567
   A140       1.90470   0.00000  -0.00007   0.00005  -0.00002   1.90468
   A141       1.87670   0.00007   0.00243   0.00333   0.00578   1.88248
   A142       1.60726   0.00000   0.00104   0.00069   0.00173   1.60899
   A143       1.70541   0.00003   0.00049  -0.00063  -0.00013   1.70529
   A144       1.76428   0.00000  -0.00010   0.00033   0.00022   1.76450
   A145       1.67174  -0.00012   0.00046  -0.00112  -0.00066   1.67107
   A146       1.55493   0.00002  -0.00218  -0.00022  -0.00242   1.55250
   A147       1.34374  -0.00004  -0.00081  -0.00159  -0.00241   1.34133
   A148       1.39573  -0.00004  -0.00107  -0.00043  -0.00150   1.39423
   A149       1.50443   0.00012   0.00085   0.00042   0.00125   1.50569
   A150       1.56514   0.00001  -0.00060   0.00019  -0.00042   1.56472
   A151       1.46416  -0.00005  -0.00031   0.00017  -0.00014   1.46402
   A152       1.31048  -0.00003  -0.00123  -0.00210  -0.00333   1.30715
   A153       3.14985  -0.00004   0.00137   0.00041   0.00178   3.15163
   A154       3.22044   0.00003   0.00162   0.00174   0.00336   3.22380
   A155       3.64098   0.00008   0.00233   0.00367   0.00600   3.64697
   A156       3.31268   0.00003   0.00154   0.00006   0.00161   3.31428
   A157       3.33513  -0.00007  -0.00028  -0.00169  -0.00197   3.33317
   A158       3.00756  -0.00005   0.00020   0.00037   0.00058   3.00814
   A159       3.08457  -0.00001  -0.00205   0.00013  -0.00192   3.08265
   A160       3.28511  -0.00008  -0.00082  -0.00066  -0.00148   3.28363
    D1        3.12018   0.00000   0.00072  -0.00027   0.00045   3.12063
    D2        1.01549   0.00001   0.00134  -0.00028   0.00106   1.01654
    D3       -1.01005  -0.00001   0.00103  -0.00027   0.00076  -1.00928
    D4        1.02947   0.00000   0.00078  -0.00026   0.00052   1.02999
    D5       -1.07522   0.00001   0.00139  -0.00026   0.00112  -1.07410
    D6       -3.10076  -0.00001   0.00109  -0.00025   0.00083  -3.09993
    D7       -1.07557   0.00000   0.00078  -0.00020   0.00059  -1.07499
    D8        3.10292   0.00001   0.00139  -0.00020   0.00119   3.10411
    D9        1.07739  -0.00001   0.00108  -0.00019   0.00089   1.07828
   D10       -1.97449   0.00001   0.00174   0.00331   0.00505  -1.96945
   D11        1.14432  -0.00003  -0.00019   0.00271   0.00252   1.14684
   D12        0.14355   0.00000   0.00117   0.00327   0.00444   0.14798
   D13       -3.02083  -0.00004  -0.00076   0.00267   0.00191  -3.01892
   D14        2.16280   0.00003   0.00141   0.00333   0.00474   2.16754
   D15       -1.00157  -0.00001  -0.00052   0.00273   0.00221  -0.99936
   D16        3.11820  -0.00001  -0.00114  -0.00053  -0.00166   3.11654
   D17       -0.02507  -0.00002  -0.00120  -0.00074  -0.00194  -0.02701
   D18       -0.00359   0.00002   0.00054  -0.00001   0.00053  -0.00306
   D19        3.13632   0.00001   0.00048  -0.00022   0.00025   3.13658
   D20       -3.12287   0.00002   0.00116  -0.00030   0.00085  -3.12201
   D21        0.01948   0.00002   0.00102   0.00071   0.00172   0.02120
   D22        0.00129  -0.00001  -0.00033  -0.00076  -0.00109   0.00020
   D23       -3.13955  -0.00001  -0.00047   0.00025  -0.00022  -3.13977
   D24        0.00460  -0.00002  -0.00055   0.00079   0.00023   0.00483
   D25       -3.03703  -0.00003   0.00009   0.00144   0.00150  -3.03553
   D26       -3.13545  -0.00002  -0.00050   0.00098   0.00049  -3.13496
   D27        0.10611  -0.00003   0.00014   0.00164   0.00176   0.10787
   D28        0.00157  -0.00001   0.00000   0.00130   0.00130   0.00287
   D29       -3.13950   0.00000   0.00031   0.00052   0.00084  -3.13867
   D30       -3.14078   0.00000   0.00013   0.00030   0.00043  -3.14035
   D31        0.00133   0.00000   0.00045  -0.00048  -0.00004   0.00130
   D32       -0.00373   0.00002   0.00033  -0.00127  -0.00093  -0.00466
   D33        3.04173   0.00000  -0.00042  -0.00195  -0.00239   3.03934
   D34        3.13733   0.00002   0.00001  -0.00047  -0.00046   3.13687
   D35       -0.10039   0.00000  -0.00075  -0.00115  -0.00192  -0.10231
   D36        1.68900   0.00001  -0.00231  -0.00504  -0.00735   1.68165
   D37       -2.90585  -0.00011  -0.00132  -0.00574  -0.00705  -2.91290
   D38        0.09222  -0.00003  -0.00050  -0.00508  -0.00558   0.08665
   D39       -1.39556   0.00001  -0.00026  -0.00517  -0.00543  -1.40100
   D40       -1.33523   0.00001  -0.00148  -0.00425  -0.00574  -1.34096
   D41        0.35311  -0.00011  -0.00049  -0.00495  -0.00543   0.34767
   D42       -2.93201  -0.00003   0.00032  -0.00429  -0.00396  -2.93596
   D43        1.86339   0.00001   0.00057  -0.00438  -0.00382   1.85958
   D44        1.08396   0.00000   0.00040   0.00027   0.00067   1.08462
   D45       -3.08289   0.00000   0.00048   0.00027   0.00075  -3.08214
   D46       -1.03111   0.00001   0.00022   0.00042   0.00064  -1.03047
   D47       -1.01877   0.00000   0.00032   0.00035   0.00067  -1.01810
   D48        1.09757  -0.00001   0.00040   0.00035   0.00075   1.09832
   D49       -3.13384   0.00001   0.00015   0.00049   0.00064  -3.13320
   D50       -3.10759   0.00000   0.00039   0.00034   0.00073  -3.10686
   D51       -0.99125   0.00000   0.00047   0.00034   0.00081  -0.99044
   D52        1.06053   0.00001   0.00021   0.00049   0.00070   1.06123
   D53       -1.05354   0.00001   0.00133   0.00127   0.00260  -1.05094
   D54        1.06580   0.00000   0.00139   0.00107   0.00247   1.06826
   D55       -3.13422   0.00001   0.00171   0.00122   0.00293  -3.13130
   D56        3.10244   0.00000   0.00114   0.00124   0.00238   3.10483
   D57       -1.06140  -0.00001   0.00121   0.00104   0.00225  -1.05915
   D58        1.02176   0.00000   0.00152   0.00119   0.00271   1.02447
   D59        1.07137   0.00002   0.00158   0.00127   0.00286   1.07423
   D60       -3.09247   0.00001   0.00165   0.00107   0.00272  -3.08975
   D61       -1.00930   0.00001   0.00196   0.00122   0.00318  -1.00613
   D62       -0.95830   0.00000  -0.00774  -0.00265  -0.01038  -0.96869
   D63        2.13782  -0.00001  -0.00803  -0.00321  -0.01123   2.12659
   D64       -3.09768   0.00003  -0.00746  -0.00224  -0.00970  -3.10739
   D65       -0.00156   0.00003  -0.00775  -0.00280  -0.01055  -0.01210
   D66        1.13208  -0.00008  -0.00879  -0.00290  -0.01169   1.12040
   D67       -2.05498  -0.00008  -0.00908  -0.00346  -0.01253  -2.06751
   D68        2.95904   0.00005   0.00048  -0.00116  -0.00069   2.95835
   D69       -0.13399   0.00005   0.00077  -0.00056   0.00020  -0.13380
   D70       -2.98047  -0.00006  -0.00034   0.00096   0.00062  -2.97985
   D71        0.11600  -0.00006  -0.00064   0.00040  -0.00024   0.11577
   D72        0.05170   0.00001  -0.00035   0.00160   0.00124   0.05294
   D73       -0.08622   0.00005   0.00030   0.00103   0.00136  -0.08486
   D74        2.25263  -0.00004   0.00600   0.00217   0.00818   2.26081
   D75       -1.04054   0.00000  -0.00005  -0.00008  -0.00013  -1.04067
   D76        1.07949   0.00001  -0.00011   0.00003  -0.00009   1.07941
   D77        3.10137   0.00000  -0.00014   0.00008  -0.00006   3.10130
   D78       -3.13139  -0.00001  -0.00006  -0.00011  -0.00016  -3.13156
   D79       -1.01136   0.00000  -0.00012   0.00000  -0.00012  -1.01148
   D80        1.01051   0.00000  -0.00015   0.00005  -0.00010   1.01042
   D81        1.06800   0.00000  -0.00003  -0.00005  -0.00007   1.06792
   D82       -3.09515   0.00001  -0.00010   0.00006  -0.00003  -3.09519
   D83       -1.07328   0.00000  -0.00012   0.00011  -0.00001  -1.07329
   D84       -0.21255  -0.00001   0.00074  -0.00098  -0.00024  -0.21279
   D85        2.90593   0.00001   0.00043  -0.00059  -0.00016   2.90577
   D86       -2.33180  -0.00001   0.00085  -0.00106  -0.00021  -2.33202
   D87        0.78667   0.00001   0.00054  -0.00067  -0.00013   0.78654
   D88        1.92462  -0.00002   0.00076  -0.00115  -0.00039   1.92423
   D89       -1.24009  -0.00001   0.00045  -0.00076  -0.00031  -1.24039
   D90        3.11768   0.00000  -0.00045  -0.00035  -0.00080   3.11687
   D91        0.01359   0.00000  -0.00029   0.00029   0.00000   0.01359
   D92       -0.00375  -0.00002  -0.00018  -0.00070  -0.00088  -0.00464
   D93       -3.10784  -0.00001  -0.00002  -0.00006  -0.00008  -3.10792
   D94       -3.11639   0.00002   0.00039   0.00096   0.00136  -3.11504
   D95       -0.01285   0.00001   0.00061   0.00006   0.00067  -0.01218
   D96        0.00769   0.00003   0.00015   0.00126   0.00141   0.00910
   D97        3.11123   0.00002   0.00037   0.00035   0.00072   3.11195
   D98       -0.00155   0.00000   0.00015  -0.00012   0.00004  -0.00151
   D99       -2.90228   0.00000  -0.00313   0.00026  -0.00286  -2.90515
   D100       3.10578  -0.00001  -0.00001  -0.00070  -0.00071   3.10508
   D101       0.20505  -0.00001  -0.00329  -0.00032  -0.00361   0.20144
   D102      -0.00902  -0.00004  -0.00006  -0.00139  -0.00145  -0.01047
   D103       3.07319   0.00002  -0.00017  -0.00036  -0.00053   3.07266
   D104      -3.11258  -0.00003  -0.00028  -0.00049  -0.00077  -3.11334
   D105      -0.03037   0.00003  -0.00039   0.00054   0.00016  -0.03021
   D106       0.00644   0.00002  -0.00005   0.00092   0.00087   0.00731
   D107       2.90446   0.00003   0.00308   0.00031   0.00339   2.90784
   D108      -3.07663  -0.00003   0.00005  -0.00009  -0.00005  -3.07667
   D109      -0.17861  -0.00002   0.00318  -0.00070   0.00247  -0.17614
   D110      -0.45365  -0.00002   0.00232   0.00123   0.00356  -0.45009
   D111      -2.09492   0.00001   0.00077   0.00046   0.00123  -2.09370
   D112       1.25331   0.00002   0.00223   0.00059   0.00280   1.25612
   D113       2.82197   0.00002   0.00212   0.00086   0.00298   2.82495
   D114       2.97349  -0.00002  -0.00142   0.00181   0.00039   2.97388
   D115       1.33222   0.00001  -0.00297   0.00103  -0.00194   1.33028
   D116      -1.60273   0.00002  -0.00151   0.00116  -0.00036  -1.60309
   D117      -0.03407   0.00003  -0.00162   0.00143  -0.00019  -0.03426
   D118      -1.06211  -0.00001   0.00022  -0.00061  -0.00038  -1.06249
   D119       3.09435   0.00001   0.00015  -0.00057  -0.00042   3.09394
   D120       1.06959   0.00000   0.00007  -0.00050  -0.00042   1.06917
   D121       1.04709  -0.00001   0.00024  -0.00058  -0.00034   1.04675
   D122      -1.07963   0.00001   0.00016  -0.00054  -0.00038  -1.08001
   D123      -3.10439   0.00000   0.00008  -0.00047  -0.00038  -3.10477
   D124       3.13876  -0.00001   0.00027  -0.00065  -0.00038   3.13838
   D125       1.01203   0.00001   0.00020  -0.00061  -0.00041   1.01162
   D126      -1.01273   0.00000   0.00012  -0.00054  -0.00042  -1.01314
   D127       0.27318   0.00003  -0.00143  -0.00117  -0.00260   0.27058
   D128      -2.87357   0.00006  -0.00120  -0.00112  -0.00231  -2.87589
   D129       2.39787  -0.00001  -0.00131  -0.00127  -0.00258   2.39530
   D130      -0.74888   0.00002  -0.00108  -0.00122  -0.00229  -0.75117
   D131      -1.85312   0.00003  -0.00138  -0.00118  -0.00255  -1.85568
   D132       1.28331   0.00006  -0.00114  -0.00112  -0.00227   1.28104
   D133      -3.14013   0.00002  -0.00015  -0.00055  -0.00070  -3.14083
   D134       0.01134   0.00003  -0.00059   0.00095   0.00036   0.01170
   D135       0.00594   0.00000  -0.00035  -0.00059  -0.00094   0.00500
   D136      -3.12577   0.00000  -0.00079   0.00090   0.00011  -3.12566
   D137       3.14002  -0.00006   0.00014  -0.00099  -0.00084   3.13918
   D138       0.00794   0.00000   0.00047  -0.00003   0.00044   0.00838
   D139      -0.00552  -0.00004   0.00032  -0.00095  -0.00062  -0.00614
   D140      -3.13760   0.00002   0.00065   0.00001   0.00066  -3.13694
   D141      -0.00426   0.00004   0.00025   0.00195   0.00220  -0.00206
   D142       3.05710   0.00000  -0.00061   0.00240   0.00179   3.05889
   D143       3.12837   0.00004   0.00065   0.00059   0.00124   3.12961
   D144      -0.09345   0.00000  -0.00021   0.00104   0.00083  -0.09262
   D145       0.00310   0.00006  -0.00018   0.00222   0.00204   0.00514
   D146      -3.13024   0.00004   0.00051   0.00048   0.00099  -3.12925
   D147       3.13518   0.00001  -0.00051   0.00127   0.00076   3.13594
   D148       0.00184  -0.00001   0.00018  -0.00047  -0.00029   0.00155
   D149       0.00067  -0.00007  -0.00004  -0.00254  -0.00258  -0.00191
   D150      -3.06299  -0.00007   0.00079  -0.00306  -0.00228  -3.06528
   D151       3.13414  -0.00004  -0.00072  -0.00082  -0.00154   3.13260
   D152       0.07048  -0.00005   0.00010  -0.00134  -0.00125   0.06923
   D153      -1.42466   0.00002   0.00199   0.00114   0.00312  -1.42154
   D154       0.45775   0.00009   0.00459   0.00450   0.00909   0.46684
   D155       1.77825   0.00006   0.00351   0.00303   0.00653   1.78478
   D156       3.09616   0.00002   0.00213   0.00083   0.00297   3.09913
   D157       1.62329   0.00000   0.00099   0.00170   0.00269   1.62597
   D158      -2.77749   0.00006   0.00359   0.00506   0.00866  -2.76883
   D159      -1.45699   0.00004   0.00251   0.00360   0.00610  -1.45089
   D160      -0.13908  -0.00001   0.00113   0.00140   0.00254  -0.13655
   D161       0.04874  -0.00002   0.00003  -0.00145  -0.00141   0.04733
   D162      -2.50244  -0.00007  -0.00294  -0.00307  -0.00600  -2.50844
   D163       1.90801   0.00003   0.00772   0.00419   0.01192   1.91993
   D164       0.03064  -0.00005   0.00555   0.00087   0.00642   0.03706
   D165      -1.31316  -0.00001   0.00635   0.00246   0.00882  -1.30433
   D166      -2.62274   0.00002   0.00754   0.00460   0.01213  -2.61061
   D167      -0.43212   0.00005   0.00168   0.00253   0.00423  -0.42789
   D168      -2.30949  -0.00002  -0.00049  -0.00078  -0.00127  -2.31076
   D169       2.62990   0.00002   0.00031   0.00081   0.00113   2.63103
   D170       1.32032   0.00005   0.00150   0.00295   0.00444   1.32476
   D171       0.87290   0.00003   0.00063   0.00041   0.00105   0.87395
   D172      -2.28772   0.00002   0.00131  -0.00018   0.00114  -2.28657
   D173       0.03362   0.00000  -0.00021  -0.00039  -0.00060   0.03302
   D174      -3.12045   0.00002  -0.00113   0.00083  -0.00030  -3.12075
   D175      -3.08999   0.00000  -0.00086   0.00016  -0.00069  -3.09068
   D176       0.03913   0.00002  -0.00177   0.00138  -0.00038   0.03874
   D177      -1.14382   0.00001   0.00028   0.00100   0.00128  -1.14254
   D178       0.89790   0.00000   0.00026   0.00095   0.00120   0.89911
   D179       3.02491   0.00001   0.00007   0.00105   0.00112   3.02603
   D180       1.97983   0.00000   0.00091   0.00044   0.00136   1.98119
   D181      -2.26163  -0.00001   0.00089   0.00039   0.00129  -2.26035
   D182      -0.13462   0.00000   0.00071   0.00049   0.00120  -0.13342
   D183       3.08335   0.00002   0.00158  -0.00016   0.00144   3.08479
   D184       1.36614   0.00013   0.00067   0.00056   0.00123   1.36737
   D185      -1.64402   0.00004  -0.00051  -0.00043  -0.00094  -1.64496
   D186      -0.18208  -0.00002  -0.00069  -0.00036  -0.00106  -0.18313
   D187      -1.69064   0.00000   0.00100  -0.00070   0.00030  -1.69034
   D188       0.34564   0.00000   0.00048  -0.00030   0.00019   0.34583
   D189       2.41384   0.00000   0.00049  -0.00054  -0.00005   2.41379
   D190       1.46341  -0.00002   0.00191  -0.00192  -0.00001   1.46340
   D191      -2.78350  -0.00003   0.00139  -0.00151  -0.00012  -2.78361
   D192      -0.71530  -0.00002   0.00140  -0.00176  -0.00035  -0.71565
   D193       0.80148  -0.00003   0.00084  -0.00105  -0.00020   0.80128
   D194      -2.37535   0.00002  -0.00048  -0.00010  -0.00057  -2.37592
   D195      -1.26672  -0.00004   0.00118  -0.00116   0.00002  -1.26670
   D196       1.83963   0.00001  -0.00015  -0.00021  -0.00035   1.83928
   D197       2.96482  -0.00003   0.00117  -0.00111   0.00006   2.96488
   D198      -0.21201   0.00002  -0.00016  -0.00016  -0.00031  -0.21232
   D199       1.22254   0.00007   0.00049   0.00393   0.00444   1.22698
   D200      -1.88154   0.00002   0.00191   0.00293   0.00484  -1.87670
   D201      -0.00547  -0.00004   0.00110  -0.00131  -0.00022  -0.00569
   D202      -2.97830  -0.00005   0.00115  -0.00113   0.00002  -2.97828
   D203       3.10009   0.00001  -0.00027  -0.00034  -0.00061   3.09948
   D204       0.12726   0.00000  -0.00022  -0.00015  -0.00037   0.12689
   D205       2.02382   0.00005  -0.00069  -0.00130  -0.00198   2.02184
   D206      -2.66436   0.00007   0.00053  -0.00054   0.00002  -2.66434
   D207       0.33619   0.00003  -0.00115  -0.00066  -0.00181   0.33438
   D208      -1.25723   0.00000  -0.00074  -0.00104  -0.00179  -1.25903
   D209      -2.28134   0.00000   0.00387   0.00113   0.00499  -2.27634
   D210      -0.19245  -0.00001   0.00389   0.00109   0.00498  -0.18747
   D211       1.88399   0.00001   0.00328   0.00125   0.00452   1.88852
   D212       1.02727  -0.00001   0.00397   0.00131   0.00527   1.03254
   D213       3.11615  -0.00002   0.00399   0.00127   0.00526   3.12141
   D214      -1.09059   0.00001   0.00338   0.00143   0.00480  -1.08579
         Item               Value     Threshold  Converged?
 Maximum Force            0.000464     0.000450     NO 
 RMS     Force            0.000056     0.000300     YES
 Maximum Displacement     0.031307     0.001800     NO 
 RMS     Displacement     0.005992     0.001200     NO 
 Predicted change in Energy=-8.635924D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.549042   -3.111104   -2.620941
      2          6           0       -3.817304   -1.875360   -3.210648
      3          6           0       -2.461004   -1.635497   -2.607275
      4          6           0       -1.963554   -0.619021   -1.804054
      5          7           0       -1.387183   -2.524985   -2.769458
      6          6           0       -0.303581   -2.034692   -2.079442
      7          7           0       -0.621721   -0.879642   -1.478590
      8          6           0       -5.359438   -0.404658    0.154098
      9          6           0       -5.867787    0.853441    0.891373
     10          6           0       -5.113385    2.143431    0.477664
     11          6           0       -3.630324    2.020039    0.786798
     12          8           0       -3.194767    1.747841    1.938082
     13          8           0       -2.804063    2.168483   -0.278962
     14          6           0       -2.488612   -2.897792    4.061459
     15          6           0       -1.081835   -2.518769    4.574253
     16          6           0       -0.258843   -1.766710    3.560218
     17          6           0       -0.418086   -1.533515    2.203307
     18          7           0        0.926059   -1.090340    3.901224
     19          6           0        1.433468   -0.474032    2.783685
     20          7           0        0.637789   -0.732769    1.736223
     21          6           0        4.172895   -4.704084   -0.494886
     22          6           0        4.791680   -3.493715   -1.224278
     23          6           0        3.900473   -2.281911   -1.186678
     24          6           0        2.795508   -1.961031   -0.413318
     25          7           0        4.085782   -1.169425   -2.025287
     26          6           0        3.114917   -0.237239   -1.752683
     27          7           0        2.321669   -0.693946   -0.777863
     28          1           0       -5.537452   -3.222953   -3.081993
     29          1           0       -4.685662   -3.002177   -1.539278
     30          1           0       -3.991397   -4.039877   -2.802491
     31          1           0       -4.424930   -0.980034   -3.040940
     32          1           0       -3.730712   -1.989352   -4.301541
     33          1           0       -2.471474    0.263668   -1.448503
     34          1           0       -1.409378   -3.382286   -3.306372
     35          1           0        0.654744   -2.525368   -2.040936
     36          1           0       -4.305717   -0.602044    0.388532
     37          1           0       -5.453638   -0.285998   -0.934304
     38          1           0       -5.941708   -1.287690    0.448673
     39          1           0       -6.938351    0.993961    0.688584
     40          1           0       -5.756133    0.715516    1.974100
     41          1           0       -5.242127    2.349486   -0.590111
     42          1           0       -5.515303    2.994189    1.044229
     43          1           0       -3.060301   -2.003947    3.785806
     44          1           0       -3.042735   -3.431505    4.841550
     45          1           0       -2.429329   -3.554938    3.184545
     46          1           0       -1.186883   -1.901138    5.478742
     47          1           0       -0.548942   -3.431684    4.881196
     48          1           0       -1.215556   -1.850264    1.552331
     49          1           0        1.322791   -1.035777    4.830924
     50          1           0        2.301210    0.167077    2.753157
     51          1           0        3.998794   -4.483120    0.565285
     52          1           0        3.217159   -4.994786   -0.947609
     53          1           0        4.848446   -5.564968   -0.547033
     54          1           0        4.997607   -3.765897   -2.270218
     55          1           0        5.764196   -3.254651   -0.768588
     56          1           0        2.322501   -2.531648    0.367501
     57          1           0        4.811713   -1.075018   -2.724484
     58          1           0        2.995073    0.713405   -2.244027
     59          8           0       -0.636695    1.465945    0.558380
     60          1           0       -0.905453    1.329090    1.492047
     61          1           0       -1.753831    1.894265    0.016390
     62          6           0        3.636850    2.708945    1.005026
     63          8           0        3.005931    1.821642    1.640733
     64          7           0        2.992619    3.683262    0.276689
     65          6           0        1.536442    3.793203    0.213428
     66          6           0        0.928954    3.128351   -1.029732
     67          8           0        1.301058    1.962000   -1.392702
     68          7           0       -0.033921    3.823139   -1.674739
     69          1           0        1.110041    3.255730    1.067581
     70          1           0        1.244609    4.848201    0.281350
     71          1           0        3.550418    4.360180   -0.229518
     72          1           0       -0.302143    4.729402   -1.305295
     73          6           0       -0.863316    3.265437   -2.758770
     74          1           0       -0.868790    3.946491   -3.616831
     75          1           0       -0.437037    2.306186   -3.058047
     76          1           0       -1.884773    3.106261   -2.395711
     77          6           0        5.155866    2.779151    1.018316
     78          1           0        5.494613    3.015307    2.033850
     79          1           0        5.562774    1.796318    0.758893
     80          1           0        5.562404    3.528743    0.331012
     81         29           0        0.679850    0.234210   -0.099848
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0975091      0.0704866      0.0645869
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5157.3641520539 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33961 LenP2D=  123341.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001220   -0.000053   -0.000522 Ang=   0.15 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47955555     A.U. after   16 cycles
            NFock= 16  Conv=0.49D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33961 LenP2D=  123341.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000006702   -0.000032834   -0.000007033
      3        6           0.000042362    0.000061004    0.000048948
      4        6          -0.000051938   -0.000051101   -0.000166247
      5        7          -0.000001594   -0.000096177    0.000049072
      6        6          -0.000114352    0.000049027   -0.000019859
      7        7           0.000125388    0.000070028    0.000207889
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000025286    0.000131602    0.000017889
     10        6           0.000092764   -0.000235175   -0.000020463
     11        6          -0.000091876    0.000012503    0.000022306
     12        8           0.000096766    0.000018122   -0.000014851
     13        8          -0.000282069    0.000000285    0.000129141
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000008386    0.000000891    0.000021787
     16        6           0.000157149    0.000034647   -0.000135360
     17        6          -0.000029701    0.000011644    0.000051983
     18        7          -0.000150510   -0.000055106    0.000053592
     19        6           0.000019772   -0.000008828   -0.000060747
     20        7           0.000071709    0.000074173   -0.000035767
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000009260   -0.000013126   -0.000029958
     23        6           0.000150726   -0.000122822    0.000091018
     24        6           0.000054922   -0.000191895   -0.000003220
     25        7          -0.000105220    0.000067418   -0.000011772
     26        6           0.000133429   -0.000268252   -0.000111298
     27        7          -0.000152674    0.000743342   -0.000045171
     28        1          -0.000001332   -0.000002559    0.000001154
     29        1           0.000004018   -0.000010047   -0.000007855
     30        1           0.000002610   -0.000000834    0.000005057
     31        1           0.000002214   -0.000004165    0.000002144
     32        1           0.000002662    0.000017419   -0.000006124
     33        1           0.000012454    0.000022738    0.000001714
     34        1           0.000012078   -0.000014279    0.000015281
     35        1          -0.000001628    0.000013486   -0.000029591
     36        1          -0.000009617    0.000001023    0.000007666
     37        1           0.000002246   -0.000006838   -0.000010630
     38        1          -0.000003005    0.000002303   -0.000001793
     39        1           0.000007069   -0.000010697    0.000004194
     40        1           0.000004146   -0.000014113   -0.000004592
     41        1          -0.000003801    0.000031924   -0.000005273
     42        1          -0.000013142    0.000055889   -0.000002468
     43        1           0.000009848    0.000001556   -0.000002795
     44        1           0.000004409    0.000002112    0.000003751
     45        1           0.000006261    0.000005657   -0.000003430
     46        1           0.000004063    0.000010607    0.000007137
     47        1          -0.000008438    0.000006348    0.000003542
     48        1           0.000001413    0.000001608   -0.000005036
     49        1           0.000001023   -0.000013488   -0.000002453
     50        1           0.000063419    0.000055934    0.000033150
     51        1           0.000010188    0.000001530    0.000001043
     52        1           0.000014583   -0.000022497    0.000002177
     53        1           0.000002143   -0.000000249   -0.000003274
     54        1           0.000017780    0.000002671   -0.000002414
     55        1          -0.000012431    0.000024442    0.000001874
     56        1           0.000017108    0.000014720   -0.000022508
     57        1          -0.000007557    0.000012361    0.000019450
     58        1          -0.000022004    0.000011211    0.000020870
     59        8          -0.000141449   -0.000394405    0.000118418
     60        1          -0.000080310    0.000130460    0.000065088
     61        1           0.000292147    0.000093341   -0.000226426
     62        6           0.000022704   -0.000002395   -0.000051419
     63        8           0.000080917   -0.000049482    0.000044779
     64        7          -0.000025773   -0.000040688   -0.000082740
     65        6           0.000040102   -0.000038066    0.000016705
     66        6          -0.000217508    0.000016149   -0.000203653
     67        8           0.000171687   -0.000060124    0.000211810
     68        7           0.000056573    0.000045152    0.000039417
     69        1           0.000004650   -0.000012265   -0.000000251
     70        1           0.000004559    0.000001998    0.000012883
     71        1           0.000008341    0.000018562    0.000054352
     72        1          -0.000007100   -0.000010727    0.000001517
     73        6           0.000015393    0.000032909   -0.000042219
     74        1          -0.000014554   -0.000011167   -0.000013015
     75        1           0.000015582   -0.000029065    0.000023378
     76        1          -0.000003761   -0.000022093    0.000001573
     77        6          -0.000021584   -0.000004878    0.000013499
     78        1          -0.000003335    0.000006252    0.000002907
     79        1           0.000012875    0.000005061   -0.000006893
     80        1          -0.000007663   -0.000001589   -0.000009372
     81       29          -0.000128570   -0.000142380   -0.000024440
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000743342 RMS     0.000087021

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000320423 RMS     0.000044715
 Search for a local minimum.
 Step number  26 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26
 DE= -9.12D-06 DEPred=-8.64D-06 R= 1.06D+00
 TightC=F SS=  1.41D+00  RLast= 5.52D-02 DXNew= 3.0321D+00 1.6548D-01
 Trust test= 1.06D+00 RLast= 5.52D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  1  1  0
     Eigenvalues ---    0.00106   0.00227   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00274   0.00352   0.00434   0.00444   0.00511
     Eigenvalues ---    0.00527   0.00534   0.00663   0.00717   0.00778
     Eigenvalues ---    0.00837   0.00899   0.01140   0.01257   0.01337
     Eigenvalues ---    0.01362   0.01407   0.01417   0.01463   0.01561
     Eigenvalues ---    0.01634   0.01714   0.01722   0.01805   0.01822
     Eigenvalues ---    0.01835   0.01872   0.01947   0.02021   0.02074
     Eigenvalues ---    0.02190   0.02210   0.02241   0.02260   0.02285
     Eigenvalues ---    0.02307   0.02446   0.02494   0.02691   0.02925
     Eigenvalues ---    0.03135   0.03344   0.03520   0.03621   0.03668
     Eigenvalues ---    0.04006   0.04028   0.04096   0.04340   0.04576
     Eigenvalues ---    0.04716   0.04926   0.05129   0.05277   0.05327
     Eigenvalues ---    0.05371   0.05372   0.05377   0.05399   0.05422
     Eigenvalues ---    0.05485   0.05510   0.05515   0.05532   0.05546
     Eigenvalues ---    0.05599   0.05913   0.06395   0.06880   0.07006
     Eigenvalues ---    0.07385   0.07467   0.07485   0.07628   0.07870
     Eigenvalues ---    0.08072   0.08315   0.08849   0.09064   0.09331
     Eigenvalues ---    0.09392   0.09486   0.09552   0.09944   0.10127
     Eigenvalues ---    0.10534   0.11729   0.11906   0.12360   0.12631
     Eigenvalues ---    0.12888   0.12952   0.13024   0.13322   0.14080
     Eigenvalues ---    0.14497   0.15828   0.15915   0.15944   0.15971
     Eigenvalues ---    0.15982   0.15989   0.15992   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16002
     Eigenvalues ---    0.16003   0.16005   0.16006   0.16009   0.16017
     Eigenvalues ---    0.16026   0.16032   0.16048   0.16057   0.16194
     Eigenvalues ---    0.16363   0.16712   0.18336   0.19405   0.20063
     Eigenvalues ---    0.21234   0.21346   0.21905   0.22192   0.22266
     Eigenvalues ---    0.22483   0.22752   0.22995   0.23039   0.23413
     Eigenvalues ---    0.23520   0.24365   0.24397   0.24614   0.24745
     Eigenvalues ---    0.24960   0.25270   0.25430   0.25558   0.27317
     Eigenvalues ---    0.27770   0.28104   0.28124   0.28162   0.28207
     Eigenvalues ---    0.29421   0.30540   0.31409   0.31487   0.31669
     Eigenvalues ---    0.33227   0.33595   0.33629   0.33642   0.33690
     Eigenvalues ---    0.33709   0.33753   0.33762   0.33770   0.33819
     Eigenvalues ---    0.33860   0.33977   0.33980   0.34025   0.34043
     Eigenvalues ---    0.34048   0.34071   0.34078   0.34094   0.34102
     Eigenvalues ---    0.34122   0.34164   0.34173   0.34178   0.34226
     Eigenvalues ---    0.34231   0.34244   0.34261   0.34284   0.34495
     Eigenvalues ---    0.34603   0.35103   0.35166   0.35989   0.36307
     Eigenvalues ---    0.36311   0.36340   0.36353   0.36368   0.39181
     Eigenvalues ---    0.39490   0.39809   0.42394   0.42632   0.42692
     Eigenvalues ---    0.45156   0.45167   0.45267   0.45493   0.45595
     Eigenvalues ---    0.45606   0.45700   0.46001   0.48746   0.48916
     Eigenvalues ---    0.49017   0.49247   0.49377   0.54836   0.55012
     Eigenvalues ---    0.55241   0.55602   0.55767   0.71907   0.72062
     Eigenvalues ---    0.747661000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-2.49442880D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.16643    0.42463   -0.93171    0.02248    0.31816
 Iteration  1 RMS(Cart)=  0.00657673 RMS(Int)=  0.00001503
 Iteration  2 RMS(Cart)=  0.00002531 RMS(Int)=  0.00000723
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000723
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442  -0.00001   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977  -0.00005   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00000   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385  -0.00001   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00001   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473   0.00004   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00001   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746  -0.00001   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00009   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519  -0.00004   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231  -0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93380   0.00003  -0.00005   0.00011   0.00006   2.93386
    R2        2.07185   0.00000   0.00000   0.00001   0.00002   2.07186
    R3        2.07054   0.00000   0.00004  -0.00002   0.00002   2.07057
    R4        2.07573   0.00000   0.00005  -0.00002   0.00003   2.07576
    R5        2.84160  -0.00001   0.00004  -0.00001   0.00003   2.84163
    R6        2.06976   0.00000  -0.00003   0.00001  -0.00002   2.06974
    R7        2.07916  -0.00001  -0.00006  -0.00001  -0.00006   2.07910
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   A24        2.19893  -0.00003  -0.00005  -0.00005  -0.00010   2.19883
   A25        1.85738   0.00002   0.00002   0.00003   0.00006   1.85744
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   A29        1.93550  -0.00001  -0.00001  -0.00005  -0.00007   1.93544
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   A31        1.88949   0.00000  -0.00008   0.00000  -0.00008   1.88940
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   A33        1.88295   0.00001   0.00006   0.00005   0.00011   1.88306
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   A35        1.91437   0.00000  -0.00001   0.00000  -0.00001   1.91436
   A36        1.91264   0.00001   0.00001   0.00011   0.00012   1.91276
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   A38        1.89480  -0.00001  -0.00026  -0.00009  -0.00035   1.89445
   A39        1.87276   0.00000  -0.00002   0.00004   0.00003   1.87279
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   A42        1.90577  -0.00001  -0.00081  -0.00007  -0.00088   1.90489
   A43        1.90530   0.00003   0.00038   0.00002   0.00041   1.90571
   A44        1.89128   0.00004   0.00040   0.00021   0.00062   1.89189
   A45        1.89042   0.00001   0.00085   0.00016   0.00101   1.89143
   A46        2.14169   0.00000  -0.00022  -0.00004  -0.00027   2.14141
   A47        2.01041   0.00000   0.00033   0.00011   0.00043   2.01084
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   A50        1.91312  -0.00004  -0.00076   0.00052  -0.00024   1.91288
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   A54        1.88859   0.00001   0.00010   0.00000   0.00011   1.88870
   A55        1.89177   0.00001   0.00008   0.00003   0.00012   1.89189
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   A146       1.55250   0.00007  -0.00124   0.00032  -0.00093   1.55157
   A147       1.34133   0.00000   0.00041  -0.00135  -0.00094   1.34039
   A148       1.39423   0.00000  -0.00115  -0.00046  -0.00160   1.39263
   A149       1.50569   0.00007   0.00183  -0.00014   0.00168   1.50737
   A150       1.56472   0.00004   0.00025   0.00016   0.00041   1.56513
   A151       1.46402  -0.00001  -0.00045   0.00009  -0.00035   1.46367
   A152       1.30715  -0.00003  -0.00025  -0.00177  -0.00202   1.30513
   A153       3.15163  -0.00004   0.00128  -0.00030   0.00099   3.15262
   A154       3.22380   0.00002   0.00137   0.00130   0.00267   3.22647
   A155       3.64697   0.00003   0.00011   0.00305   0.00316   3.65013
   A156       3.31428  -0.00003   0.00084   0.00013   0.00096   3.31525
   A157       3.33317   0.00002  -0.00075   0.00075   0.00001   3.33318
   A158       3.00814  -0.00002  -0.00034   0.00003  -0.00029   3.00785
   A159       3.08265   0.00005  -0.00166   0.00071  -0.00096   3.08169
   A160       3.28363  -0.00005  -0.00144  -0.00004  -0.00148   3.28215
    D1        3.12063   0.00000  -0.00014   0.00019   0.00004   3.12068
    D2        1.01654   0.00000   0.00040   0.00008   0.00049   1.01703
    D3       -1.00928  -0.00001   0.00022   0.00008   0.00030  -1.00899
    D4        1.02999   0.00000  -0.00010   0.00022   0.00012   1.03011
    D5       -1.07410   0.00000   0.00044   0.00012   0.00056  -1.07354
    D6       -3.09993  -0.00001   0.00026   0.00011   0.00037  -3.09956
    D7       -1.07499   0.00000  -0.00011   0.00026   0.00015  -1.07484
    D8        3.10411   0.00000   0.00044   0.00016   0.00059   3.10470
    D9        1.07828  -0.00001   0.00025   0.00015   0.00040   1.07868
   D10       -1.96945   0.00000   0.00116   0.00364   0.00481  -1.96464
   D11        1.14684   0.00000   0.00003   0.00348   0.00351   1.15034
   D12        0.14798   0.00000   0.00063   0.00372   0.00434   0.15233
   D13       -3.01892   0.00000  -0.00051   0.00355   0.00305  -3.01587
   D14        2.16754   0.00002   0.00082   0.00372   0.00454   2.17209
   D15       -0.99936   0.00001  -0.00031   0.00356   0.00325  -0.99611
   D16        3.11654  -0.00001  -0.00086  -0.00014  -0.00101   3.11553
   D17       -0.02701  -0.00001  -0.00096  -0.00066  -0.00162  -0.02863
   D18       -0.00306  -0.00001   0.00012   0.00000   0.00012  -0.00294
   D19        3.13658  -0.00001   0.00002  -0.00051  -0.00049   3.13608
   D20       -3.12201   0.00004   0.00103   0.00063   0.00167  -3.12035
   D21        0.02120   0.00001   0.00077   0.00045   0.00122   0.02242
   D22        0.00020   0.00004   0.00016   0.00050   0.00066   0.00086
   D23       -3.13977   0.00001  -0.00010   0.00032   0.00022  -3.13956
   D24        0.00483  -0.00003  -0.00035  -0.00051  -0.00086   0.00396
   D25       -3.03553  -0.00002  -0.00135   0.00140   0.00005  -3.03548
   D26       -3.13496  -0.00003  -0.00026  -0.00004  -0.00030  -3.13526
   D27        0.10787  -0.00002  -0.00126   0.00188   0.00061   0.10848
   D28        0.00287  -0.00006  -0.00039  -0.00086  -0.00125   0.00162
   D29       -3.13867  -0.00003   0.00000  -0.00050  -0.00050  -3.13916
   D30       -3.14035  -0.00003  -0.00013  -0.00067  -0.00080  -3.14115
   D31        0.00130   0.00000   0.00026  -0.00031  -0.00005   0.00125
   D32       -0.00466   0.00005   0.00045   0.00083   0.00129  -0.00338
   D33        3.03934   0.00003   0.00121  -0.00105   0.00016   3.03950
   D34        3.13687   0.00002   0.00005   0.00046   0.00051   3.13739
   D35       -0.10231   0.00000   0.00081  -0.00142  -0.00062  -0.10292
   D36        1.68165   0.00003  -0.00142  -0.00444  -0.00586   1.67579
   D37       -2.91290  -0.00009  -0.00173  -0.00511  -0.00683  -2.91973
   D38        0.08665  -0.00004  -0.00029  -0.00507  -0.00535   0.08130
   D39       -1.40100  -0.00002   0.00025  -0.00515  -0.00491  -1.40590
   D40       -1.34096   0.00004  -0.00247  -0.00218  -0.00466  -1.34562
   D41        0.34767  -0.00008  -0.00278  -0.00284  -0.00562   0.34205
   D42       -2.93596  -0.00003  -0.00134  -0.00281  -0.00414  -2.94010
   D43        1.85958  -0.00001  -0.00081  -0.00289  -0.00370   1.85588
   D44        1.08462   0.00000   0.00068   0.00056   0.00124   1.08586
   D45       -3.08214  -0.00001   0.00061   0.00055   0.00116  -3.08098
   D46       -1.03047   0.00000   0.00059   0.00067   0.00126  -1.02921
   D47       -1.01810   0.00000   0.00066   0.00056   0.00122  -1.01688
   D48        1.09832   0.00000   0.00059   0.00055   0.00114   1.09946
   D49       -3.13320   0.00001   0.00056   0.00068   0.00124  -3.13196
   D50       -3.10686   0.00000   0.00076   0.00055   0.00131  -3.10555
   D51       -0.99044   0.00000   0.00069   0.00054   0.00123  -0.98921
   D52        1.06123   0.00001   0.00067   0.00066   0.00133   1.06256
   D53       -1.05094   0.00000   0.00147   0.00082   0.00230  -1.04864
   D54        1.06826   0.00000   0.00143   0.00064   0.00207   1.07034
   D55       -3.13130   0.00000   0.00182   0.00066   0.00248  -3.12882
   D56        3.10483   0.00000   0.00135   0.00086   0.00221   3.10704
   D57       -1.05915   0.00000   0.00130   0.00068   0.00198  -1.05717
   D58        1.02447   0.00000   0.00169   0.00070   0.00239   1.02686
   D59        1.07423   0.00001   0.00172   0.00082   0.00254   1.07677
   D60       -3.08975   0.00000   0.00167   0.00064   0.00231  -3.08744
   D61       -1.00613   0.00001   0.00206   0.00066   0.00272  -1.00340
   D62       -0.96869   0.00000  -0.00571  -0.00231  -0.00802  -0.97671
   D63        2.12659  -0.00001  -0.00594  -0.00251  -0.00845   2.11814
   D64       -3.10739   0.00002  -0.00532  -0.00199  -0.00730  -3.11469
   D65       -0.01210   0.00001  -0.00555  -0.00218  -0.00773  -0.01984
   D66        1.12040  -0.00003  -0.00677  -0.00232  -0.00909   1.11130
   D67       -2.06751  -0.00004  -0.00701  -0.00251  -0.00952  -2.07703
   D68        2.95835   0.00000   0.00114  -0.00114  -0.00004   2.95831
   D69       -0.13380   0.00001   0.00137  -0.00094   0.00040  -0.13340
   D70       -2.97985  -0.00004  -0.00160   0.00037  -0.00123  -2.98108
   D71        0.11577  -0.00005  -0.00183   0.00018  -0.00165   0.11411
   D72        0.05294   0.00002   0.00139   0.00140   0.00280   0.05573
   D73       -0.08486   0.00004   0.00284   0.00046   0.00333  -0.08153
   D74        2.26081  -0.00011   0.00279   0.00032   0.00312   2.26392
   D75       -1.04067   0.00000   0.00006   0.00009   0.00015  -1.04052
   D76        1.07941   0.00000   0.00004   0.00019   0.00023   1.07964
   D77        3.10130   0.00000   0.00009   0.00008   0.00018   3.10148
   D78       -3.13156   0.00000  -0.00004   0.00009   0.00005  -3.13151
   D79       -1.01148   0.00000  -0.00005   0.00019   0.00014  -1.01135
   D80        1.01042   0.00000   0.00000   0.00009   0.00008   1.01050
   D81        1.06792   0.00000   0.00006   0.00012   0.00018   1.06810
   D82       -3.09519   0.00000   0.00004   0.00022   0.00027  -3.09492
   D83       -1.07329   0.00000   0.00009   0.00012   0.00021  -1.07308
   D84       -0.21279   0.00000  -0.00013  -0.00070  -0.00084  -0.21363
   D85        2.90577  -0.00001  -0.00056  -0.00076  -0.00133   2.90444
   D86       -2.33202   0.00000  -0.00009  -0.00076  -0.00085  -2.33286
   D87        0.78654  -0.00001  -0.00052  -0.00082  -0.00134   0.78521
   D88        1.92423   0.00000  -0.00027  -0.00074  -0.00101   1.92322
   D89       -1.24039  -0.00001  -0.00070  -0.00080  -0.00150  -1.24189
   D90        3.11687   0.00001  -0.00027   0.00037   0.00009   3.11696
   D91        0.01359   0.00001  -0.00018   0.00024   0.00006   0.01365
   D92       -0.00464   0.00001   0.00009   0.00042   0.00051  -0.00413
   D93       -3.10792   0.00001   0.00019   0.00029   0.00048  -3.10744
   D94       -3.11504  -0.00003   0.00002  -0.00068  -0.00065  -3.11569
   D95       -0.01218   0.00001   0.00093  -0.00027   0.00066  -0.01153
   D96        0.00910  -0.00003  -0.00031  -0.00073  -0.00104   0.00806
   D97        3.11195   0.00000   0.00059  -0.00032   0.00027   3.11223
   D98       -0.00151   0.00001   0.00016   0.00004   0.00020  -0.00131
   D99       -2.90515   0.00001  -0.00163  -0.00036  -0.00198  -2.90713
   D100       3.10508   0.00001   0.00006   0.00017   0.00022   3.10530
   D101       0.20144   0.00001  -0.00172  -0.00024  -0.00196   0.19948
   D102      -0.01047   0.00004   0.00042   0.00079   0.00121  -0.00926
   D103       3.07266   0.00005   0.00152   0.00050   0.00202   3.07468
   D104      -3.11334   0.00001  -0.00048   0.00038  -0.00010  -3.11344
   D105      -0.03021   0.00002   0.00062   0.00009   0.00071  -0.02950
   D106       0.00731  -0.00003  -0.00035  -0.00051  -0.00086   0.00645
   D107       2.90784  -0.00003   0.00142  -0.00024   0.00117   2.90902
   D108      -3.07667  -0.00004  -0.00145  -0.00022  -0.00167  -3.07834
   D109      -0.17614  -0.00004   0.00033   0.00005   0.00037  -0.17577
   D110      -0.45009  -0.00002   0.00199   0.00087   0.00285  -0.44724
   D111      -2.09370   0.00002   0.00133   0.00040   0.00174  -2.09195
   D112       1.25612  -0.00002   0.00178   0.00073   0.00249   1.25861
   D113       2.82495   0.00000   0.00233   0.00083   0.00315   2.82810
   D114       2.97388  -0.00002  -0.00010   0.00049   0.00039   2.97427
   D115       1.33028   0.00002  -0.00076   0.00002  -0.00073   1.32956
   D116      -1.60309  -0.00003  -0.00031   0.00035   0.00002  -1.60307
   D117      -0.03426  -0.00001   0.00024   0.00045   0.00068  -0.03358
   D118      -1.06249  -0.00001  -0.00026  -0.00029  -0.00056  -1.06305
   D119       3.09394   0.00001  -0.00025  -0.00030  -0.00055   3.09338
   D120       1.06917   0.00000  -0.00027  -0.00024  -0.00051   1.06866
   D121       1.04675  -0.00001  -0.00024  -0.00028  -0.00052   1.04623
   D122      -1.08001   0.00001  -0.00023  -0.00028  -0.00051  -1.08052
   D123      -3.10477   0.00000  -0.00025  -0.00022  -0.00047  -3.10524
   D124       3.13838  -0.00001  -0.00022  -0.00029  -0.00051   3.13787
   D125       1.01162   0.00001  -0.00021  -0.00030  -0.00050   1.01112
   D126      -1.01314   0.00000  -0.00023  -0.00023  -0.00046  -1.01360
   D127       0.27058   0.00003   0.00261   0.00001   0.00263   0.27321
   D128      -2.87589   0.00005   0.00253   0.00080   0.00333  -2.87256
   D129       2.39530  -0.00001   0.00259  -0.00008   0.00252   2.39782
   D130      -0.75117   0.00002   0.00251   0.00071   0.00321  -0.74795
   D131      -1.85568   0.00002   0.00268   0.00000   0.00269  -1.85299
   D132       1.28104   0.00005   0.00260   0.00079   0.00339   1.28443
   D133      -3.14083   0.00005   0.00046  -0.00014   0.00033  -3.14050
   D134       0.01170   0.00002   0.00028   0.00037   0.00066   0.01236
   D135       0.00500   0.00003   0.00054  -0.00082  -0.00028   0.00472
   D136      -3.12566  -0.00001   0.00036  -0.00031   0.00005  -3.12561
   D137       3.13918  -0.00002  -0.00006   0.00078   0.00071   3.13989
   D138       0.00838  -0.00001   0.00052  -0.00003   0.00048   0.00886
   D139      -0.00614   0.00000  -0.00013   0.00138   0.00124  -0.00490
   D140      -3.13694   0.00001   0.00045   0.00057   0.00102  -3.13593
   D141      -0.00206  -0.00005  -0.00076  -0.00004  -0.00080  -0.00286
   D142       3.05889  -0.00004   0.00105   0.00215   0.00319   3.06208
   D143       3.12961  -0.00002  -0.00060  -0.00050  -0.00110   3.12851
   D144      -0.09262  -0.00001   0.00121   0.00168   0.00290  -0.08973
   D145       0.00514  -0.00003  -0.00034  -0.00147  -0.00180   0.00333
   D146      -3.12925   0.00001   0.00068  -0.00068   0.00000  -3.12925
   D147       3.13594  -0.00004  -0.00092  -0.00066  -0.00158   3.13435
   D148       0.00155   0.00001   0.00010   0.00013   0.00023   0.00177
   D149      -0.00191   0.00005   0.00067   0.00092   0.00159  -0.00032
   D150      -3.06528   0.00001  -0.00125  -0.00128  -0.00253  -3.06780
   D151       3.13260   0.00001  -0.00034   0.00015  -0.00018   3.13242
   D152       0.06923  -0.00004  -0.00225  -0.00205  -0.00430   0.06493
   D153      -1.42154   0.00000   0.00132   0.00054   0.00187  -1.41967
   D154       0.46684   0.00001   0.00233   0.00319   0.00552   0.47237
   D155       1.78478   0.00003   0.00270   0.00193   0.00464   1.78943
   D156       3.09913  -0.00001   0.00217   0.00017   0.00234   3.10146
   D157       1.62597   0.00003   0.00353   0.00313   0.00666   1.63264
   D158      -2.76883   0.00005   0.00453   0.00578   0.01032  -2.75851
   D159      -1.45089   0.00007   0.00491   0.00452   0.00944  -1.44146
   D160      -0.13655   0.00002   0.00438   0.00276   0.00713  -0.12942
   D161       0.04733  -0.00001  -0.00239  -0.00038  -0.00276   0.04457
   D162      -2.50844  -0.00006  -0.00210  -0.00197  -0.00399  -2.51243
   D163       1.91993  -0.00001   0.00168   0.00364   0.00531   1.92524
   D164       0.03706  -0.00005   0.00088   0.00093   0.00180   0.03886
   D165      -1.30433  -0.00004   0.00046   0.00229   0.00275  -1.30159
   D166      -2.61061  -0.00001   0.00075   0.00408   0.00483  -2.60577
   D167      -0.42789   0.00005   0.00200   0.00215   0.00415  -0.42374
   D168      -2.31076   0.00002   0.00120  -0.00057   0.00064  -2.31012
   D169       2.63103   0.00002   0.00078   0.00079   0.00158   2.63262
   D170       1.32476   0.00006   0.00108   0.00258   0.00367   1.32843
   D171       0.87395   0.00002   0.00043  -0.00080  -0.00035   0.87360
   D172      -2.28657   0.00001   0.00033  -0.00034   0.00000  -2.28657
   D173       0.03302   0.00000   0.00016  -0.00064  -0.00048   0.03254
   D174      -3.12075   0.00002   0.00088   0.00066   0.00154  -3.11921
   D175      -3.09068   0.00001   0.00026  -0.00108  -0.00082  -3.09149
   D176       0.03874   0.00003   0.00098   0.00022   0.00120   0.03994
   D177      -1.14254   0.00000   0.00071   0.00019   0.00090  -1.14164
   D178       0.89911   0.00000   0.00067   0.00013   0.00081   0.89992
   D179       3.02603   0.00001   0.00062   0.00033   0.00095   3.02698
   D180       1.98119   0.00000   0.00061   0.00063   0.00123   1.98243
   D181      -2.26035  -0.00001   0.00057   0.00057   0.00114  -2.25920
   D182      -0.13342   0.00001   0.00051   0.00077   0.00129  -0.13214
   D183       3.08479  -0.00001   0.00159   0.00125   0.00285   3.08765
   D184       1.36737   0.00011   0.00199   0.00184   0.00383   1.37120
   D185      -1.64496   0.00005   0.00026   0.00154   0.00181  -1.64316
   D186      -0.18313   0.00003  -0.00027   0.00155   0.00128  -0.18185
   D187      -1.69034  -0.00001   0.00179  -0.00075   0.00104  -1.68930
   D188       0.34583   0.00001   0.00135  -0.00015   0.00120   0.34703
   D189       2.41379   0.00001   0.00139  -0.00033   0.00106   2.41485
   D190       1.46340  -0.00003   0.00107  -0.00204  -0.00097   1.46243
   D191      -2.78361  -0.00001   0.00063  -0.00144  -0.00081  -2.78443
   D192      -0.71565  -0.00001   0.00067  -0.00162  -0.00095  -0.71660
   D193       0.80128  -0.00004  -0.00108   0.00072  -0.00036   0.80092
   D194      -2.37592   0.00002  -0.00050   0.00017  -0.00033  -2.37625
   D195      -1.26670  -0.00004  -0.00095   0.00054  -0.00040  -1.26710
   D196       1.83928   0.00002  -0.00037  -0.00001  -0.00037   1.83891
   D197       2.96488  -0.00004  -0.00078   0.00039  -0.00040   2.96449
   D198      -0.21232   0.00002  -0.00020  -0.00016  -0.00036  -0.21268
   D199       1.22698   0.00007   0.00065   0.00239   0.00304   1.23003
   D200      -1.87670   0.00001   0.00003   0.00298   0.00301  -1.87368
   D201      -0.00569  -0.00005  -0.00029  -0.00056  -0.00085  -0.00654
   D202      -2.97828  -0.00005  -0.00004  -0.00048  -0.00053  -2.97880
   D203       3.09948   0.00001   0.00031  -0.00113  -0.00082   3.09866
   D204       0.12689   0.00000   0.00055  -0.00105  -0.00049   0.12640
   D205       2.02184   0.00003   0.00028  -0.00163  -0.00135   2.02048
   D206      -2.66434   0.00003   0.00136  -0.00124   0.00013  -2.66421
   D207       0.33438   0.00006   0.00011  -0.00131  -0.00118   0.33320
   D208      -1.25903   0.00001  -0.00029  -0.00165  -0.00193  -1.26096
   D209      -2.27634  -0.00002   0.00071   0.00027   0.00097  -2.27537
   D210      -0.18747  -0.00003   0.00067   0.00021   0.00088  -0.18659
   D211       1.88852   0.00001   0.00062   0.00034   0.00096   1.88948
   D212       1.03254  -0.00002   0.00099   0.00033   0.00132   1.03386
   D213       3.12141  -0.00003   0.00095   0.00027   0.00122   3.12263
   D214      -1.08579   0.00001   0.00090   0.00040   0.00130  -1.08448
         Item               Value     Threshold  Converged?
 Maximum Force            0.000318     0.000450     YES
 RMS     Force            0.000045     0.000300     YES
 Maximum Displacement     0.038674     0.001800     NO 
 RMS     Displacement     0.006575     0.001200     NO 
 Predicted change in Energy=-5.471889D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.547566   -3.114571   -2.617832
      2          6           0       -3.818158   -1.878645   -3.210114
      3          6           0       -2.460579   -1.637828   -2.609967
      4          6           0       -1.963692   -0.622965   -1.804360
      5          7           0       -1.385266   -2.524507   -2.777313
      6          6           0       -0.301535   -2.034712   -2.087171
      7          7           0       -0.620565   -0.881854   -1.482647
      8          6           0       -5.357331   -0.406332    0.155641
      9          6           0       -5.866816    0.849474    0.895916
     10          6           0       -5.115418    2.142268    0.484007
     11          6           0       -3.631529    2.019141    0.788341
     12          8           0       -3.192313    1.751636    1.939532
     13          8           0       -2.808644    2.161654   -0.280618
     14          6           0       -2.485041   -2.896574    4.063770
     15          6           0       -1.079198   -2.514438    4.577015
     16          6           0       -0.257297   -1.761820    3.562504
     17          6           0       -0.416796   -1.531475    2.205081
     18          7           0        0.925346   -1.081301    3.902682
     19          6           0        1.432052   -0.466462    2.783969
     20          7           0        0.637128   -0.728934    1.736880
     21          6           0        4.175188   -4.705325   -0.493468
     22          6           0        4.799037   -3.491492   -1.212849
     23          6           0        3.906120   -2.280854   -1.177873
     24          6           0        2.795936   -1.963964   -0.410288
     25          7           0        4.094132   -1.166021   -2.012715
     26          6           0        3.120819   -0.235764   -1.742560
     27          7           0        2.321929   -0.696999   -0.774243
     28          1           0       -5.537050   -3.227542   -3.076321
     29          1           0       -4.681600   -3.004860   -1.535912
     30          1           0       -3.989684   -4.043092   -2.800040
     31          1           0       -4.425888   -0.983678   -3.038969
     32          1           0       -3.734300   -1.992879   -4.301162
     33          1           0       -2.472773    0.257614   -1.445260
     34          1           0       -1.406625   -3.379979   -3.317174
     35          1           0        0.657755   -2.523750   -2.051677
     36          1           0       -4.303344   -0.603300    0.389116
     37          1           0       -5.452060   -0.285244   -0.932424
     38          1           0       -5.938746   -1.290491    0.448529
     39          1           0       -6.937879    0.988589    0.694739
     40          1           0       -5.753515    0.709843    1.978270
     41          1           0       -5.247932    2.351132   -0.582694
     42          1           0       -5.517227    2.989850    1.055196
     43          1           0       -3.058112   -2.004032    3.786840
     44          1           0       -3.038626   -3.430534    4.844063
     45          1           0       -2.423936   -3.554577    3.187621
     46          1           0       -1.185863   -1.896238    5.480899
     47          1           0       -0.544855   -3.426131    4.885058
     48          1           0       -1.213340   -1.851514    1.554592
     49          1           0        1.321734   -1.024082    4.832368
     50          1           0        2.299041    0.175587    2.752073
     51          1           0        3.992398   -4.488871    0.566166
     52          1           0        3.223383   -4.994681   -0.955196
     53          1           0        4.851742   -5.565541   -0.543685
     54          1           0        5.014085   -3.759408   -2.258047
     55          1           0        5.767424   -3.253376   -0.748007
     56          1           0        2.319591   -2.537475    0.366393
     57          1           0        4.823544   -1.068995   -2.707930
     58          1           0        3.001994    0.716039   -2.231940
     59          8           0       -0.640394    1.464227    0.553344
     60          1           0       -0.906257    1.329232    1.488097
     61          1           0       -1.755809    1.888635    0.013796
     62          6           0        3.634782    2.714369    0.999756
     63          8           0        3.005769    1.826334    1.636243
     64          7           0        2.988276    3.687156    0.271179
     65          6           0        1.531842    3.793750    0.208386
     66          6           0        0.925286    3.125837   -1.033624
     67          8           0        1.300031    1.959976   -1.395503
     68          7           0       -0.039674    3.817608   -1.678772
     69          1           0        1.107059    3.256620    1.063559
     70          1           0        1.237719    4.848171    0.274970
     71          1           0        3.544385    4.364080   -0.236862
     72          1           0       -0.310178    4.723284   -1.309530
     73          6           0       -0.868116    3.257291   -2.762007
     74          1           0       -0.874909    3.937345   -3.620878
     75          1           0       -0.440212    2.298488   -3.060412
     76          1           0       -1.889262    3.096700   -2.398702
     77          6           0        5.153654    2.787247    1.011705
     78          1           0        5.492884    3.023477    2.027048
     79          1           0        5.562218    1.805279    0.751510
     80          1           0        5.558183    3.537952    0.324446
     81         29           0        0.678146    0.232026   -0.102611
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0975191      0.0704652      0.0645827
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5157.2477168872 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33957 LenP2D=  123323.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000523    0.000008   -0.000392 Ang=   0.07 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47956286     A.U. after   16 cycles
            NFock= 16  Conv=0.32D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33957 LenP2D=  123323.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000016035   -0.000004282   -0.000024011
      3        6           0.000004648    0.000010307    0.000024993
      4        6          -0.000006211   -0.000072589   -0.000080336
      5        7          -0.000007551    0.000000292   -0.000019178
      6        6          -0.000012151   -0.000065675    0.000068670
      7        7           0.000027586    0.000132402    0.000027664
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000002870    0.000022255   -0.000020440
     10        6          -0.000007401    0.000006375    0.000016336
     11        6           0.000045158   -0.000046481    0.000005573
     12        8           0.000059948    0.000028495   -0.000020690
     13        8          -0.000363960   -0.000070968    0.000108222
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000012370    0.000002225    0.000010929
     16        6           0.000030181   -0.000027164   -0.000078245
     17        6          -0.000025485    0.000039964    0.000000469
     18        7          -0.000025010    0.000031610    0.000075519
     19        6          -0.000034145   -0.000040160   -0.000082111
     20        7           0.000089016    0.000088512    0.000060389
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000010474   -0.000020129   -0.000008827
     23        6           0.000030328   -0.000060426    0.000133618
     24        6           0.000010541   -0.000093311   -0.000031295
     25        7           0.000031769    0.000073462   -0.000125664
     26        6          -0.000062762   -0.000132812    0.000071731
     27        7           0.000030128    0.000337966   -0.000033461
     28        1          -0.000001508   -0.000014840    0.000000081
     29        1           0.000006510   -0.000005872    0.000001551
     30        1           0.000004199   -0.000018245   -0.000004792
     31        1          -0.000002303   -0.000014715    0.000013191
     32        1           0.000007842    0.000022950    0.000004856
     33        1           0.000007799    0.000010306    0.000009412
     34        1           0.000002080   -0.000002019    0.000008299
     35        1           0.000001870   -0.000003636   -0.000010389
     36        1          -0.000000855   -0.000001454   -0.000002958
     37        1           0.000001030   -0.000005741    0.000000691
     38        1           0.000007573    0.000011637    0.000009545
     39        1           0.000010351    0.000000447    0.000000177
     40        1          -0.000003071    0.000004055    0.000003514
     41        1           0.000005654   -0.000003629    0.000001629
     42        1           0.000010629   -0.000014833    0.000006719
     43        1          -0.000002242    0.000001368    0.000000090
     44        1          -0.000000521    0.000000441   -0.000001860
     45        1          -0.000002503   -0.000000195   -0.000002754
     46        1           0.000003825    0.000000740   -0.000000270
     47        1           0.000003240   -0.000002327    0.000003713
     48        1           0.000001784   -0.000005485    0.000005980
     49        1           0.000006565   -0.000009855   -0.000002064
     50        1           0.000037173    0.000030857    0.000002657
     51        1           0.000004249    0.000003841    0.000000547
     52        1           0.000009208   -0.000016668    0.000001684
     53        1           0.000002481   -0.000002123   -0.000004300
     54        1           0.000011523   -0.000005024   -0.000000589
     55        1          -0.000011448    0.000014323   -0.000005124
     56        1           0.000013543    0.000015966   -0.000012214
     57        1           0.000001350   -0.000008498   -0.000011123
     58        1          -0.000008531    0.000020833    0.000026077
     59        8           0.000183144   -0.000214096    0.000140336
     60        1          -0.000146396    0.000096417    0.000038872
     61        1           0.000156420    0.000088584   -0.000172738
     62        6          -0.000013176   -0.000099556    0.000021774
     63        8           0.000081416   -0.000030024   -0.000001474
     64        7           0.000000377    0.000058692   -0.000062809
     65        6           0.000039549   -0.000027090    0.000014732
     66        6          -0.000281698   -0.000018106   -0.000177501
     67        8           0.000219250   -0.000054892    0.000206167
     68        7           0.000128088    0.000034539   -0.000042313
     69        1           0.000014726   -0.000025223    0.000001769
     70        1           0.000000706   -0.000007273    0.000010189
     71        1           0.000012497    0.000007525    0.000021374
     72        1          -0.000008670   -0.000022297    0.000018645
     73        6          -0.000012165    0.000058199    0.000026503
     74        1          -0.000018270   -0.000011010   -0.000025930
     75        1           0.000019445   -0.000025641    0.000013138
     76        1          -0.000006746   -0.000021425   -0.000002794
     77        6          -0.000007639    0.000011304   -0.000004409
     78        1          -0.000001668    0.000000847   -0.000004212
     79        1           0.000000385   -0.000001055   -0.000005560
     80        1          -0.000002859   -0.000002016   -0.000008796
     81       29          -0.000218109   -0.000033940   -0.000146246
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000363960 RMS     0.000063521

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000319838 RMS     0.000031892
 Search for a local minimum.
 Step number  27 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
 DE= -7.31D-06 DEPred=-5.47D-06 R= 1.34D+00
 TightC=F SS=  1.41D+00  RLast= 4.21D-02 DXNew= 3.0321D+00 1.2631D-01
 Trust test= 1.34D+00 RLast= 4.21D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  1  1  0
     Eigenvalues ---    0.00100   0.00220   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00250   0.00352   0.00435   0.00455   0.00497
     Eigenvalues ---    0.00528   0.00555   0.00681   0.00724   0.00779
     Eigenvalues ---    0.00834   0.00912   0.01085   0.01275   0.01338
     Eigenvalues ---    0.01355   0.01404   0.01429   0.01450   0.01552
     Eigenvalues ---    0.01624   0.01712   0.01723   0.01805   0.01828
     Eigenvalues ---    0.01836   0.01873   0.01943   0.02021   0.02076
     Eigenvalues ---    0.02187   0.02208   0.02216   0.02249   0.02285
     Eigenvalues ---    0.02297   0.02473   0.02495   0.02663   0.02956
     Eigenvalues ---    0.03320   0.03426   0.03574   0.03634   0.03684
     Eigenvalues ---    0.03994   0.04034   0.04109   0.04296   0.04521
     Eigenvalues ---    0.04706   0.04919   0.05113   0.05272   0.05335
     Eigenvalues ---    0.05372   0.05376   0.05378   0.05400   0.05422
     Eigenvalues ---    0.05486   0.05502   0.05514   0.05519   0.05540
     Eigenvalues ---    0.05592   0.05899   0.06397   0.06878   0.07007
     Eigenvalues ---    0.07387   0.07473   0.07499   0.07613   0.07740
     Eigenvalues ---    0.07968   0.08312   0.08798   0.09043   0.09340
     Eigenvalues ---    0.09378   0.09493   0.09550   0.09810   0.10130
     Eigenvalues ---    0.10525   0.10870   0.11890   0.12261   0.12507
     Eigenvalues ---    0.12854   0.12950   0.13016   0.13361   0.13920
     Eigenvalues ---    0.14460   0.15856   0.15916   0.15955   0.15972
     Eigenvalues ---    0.15982   0.15988   0.15993   0.15996   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16006   0.16009   0.16014
     Eigenvalues ---    0.16024   0.16028   0.16052   0.16060   0.16247
     Eigenvalues ---    0.16385   0.16812   0.18382   0.19214   0.20136
     Eigenvalues ---    0.21020   0.21253   0.21944   0.22109   0.22203
     Eigenvalues ---    0.22329   0.22749   0.22994   0.23027   0.23414
     Eigenvalues ---    0.23512   0.23672   0.24380   0.24618   0.24740
     Eigenvalues ---    0.24960   0.25311   0.25351   0.25594   0.27317
     Eigenvalues ---    0.27732   0.28106   0.28125   0.28168   0.28201
     Eigenvalues ---    0.29466   0.30553   0.31430   0.31504   0.31674
     Eigenvalues ---    0.33491   0.33596   0.33628   0.33641   0.33689
     Eigenvalues ---    0.33701   0.33755   0.33765   0.33768   0.33845
     Eigenvalues ---    0.33865   0.33976   0.33980   0.34025   0.34043
     Eigenvalues ---    0.34056   0.34071   0.34086   0.34094   0.34103
     Eigenvalues ---    0.34124   0.34164   0.34172   0.34176   0.34225
     Eigenvalues ---    0.34230   0.34256   0.34262   0.34285   0.34602
     Eigenvalues ---    0.34764   0.35098   0.35336   0.35985   0.36306
     Eigenvalues ---    0.36316   0.36341   0.36355   0.36370   0.39273
     Eigenvalues ---    0.39288   0.39754   0.42391   0.42559   0.42693
     Eigenvalues ---    0.45132   0.45164   0.45250   0.45493   0.45595
     Eigenvalues ---    0.45606   0.45696   0.45720   0.48740   0.48951
     Eigenvalues ---    0.49011   0.49257   0.49686   0.54832   0.55010
     Eigenvalues ---    0.55351   0.55516   0.55763   0.71765   0.71948
     Eigenvalues ---    0.748051000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-1.35720657D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.25840    0.17349   -0.61334   -0.10478    0.28623
 Iteration  1 RMS(Cart)=  0.00561806 RMS(Int)=  0.00001303
 Iteration  2 RMS(Cart)=  0.00001972 RMS(Int)=  0.00000528
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000528
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00003   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977  -0.00006   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645  -0.00001   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00001   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00000   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473   0.00000   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00001   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00004   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519  -0.00004   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231  -0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93386   0.00003   0.00005   0.00011   0.00016   2.93402
    R2        2.07186   0.00000   0.00001   0.00000   0.00001   2.07187
    R3        2.07057   0.00000   0.00002  -0.00001   0.00001   2.07057
    R4        2.07576  -0.00001   0.00002  -0.00004  -0.00002   2.07575
    R5        2.84163   0.00000   0.00005   0.00002   0.00007   2.84170
    R6        2.06974   0.00001  -0.00001   0.00000  -0.00001   2.06973
    R7        2.07910   0.00000  -0.00004   0.00001  -0.00003   2.07907
    R8        2.62246   0.00005   0.00005   0.00005   0.00009   2.62256
    R9        2.65269  -0.00001  -0.00006   0.00002  -0.00003   2.65266
   R10        2.65539   0.00000   0.00004   0.00003   0.00006   2.65546
   R11        2.03840  -0.00002  -0.00003  -0.00002  -0.00005   2.03835
   R12        2.59840  -0.00002   0.00005  -0.00005  -0.00001   2.59840
   R13        1.91202   0.00001   0.00000   0.00002   0.00001   1.91204
   R14        2.53273  -0.00002  -0.00009   0.00003  -0.00006   2.53267
   R15        2.03587   0.00000   0.00003  -0.00001   0.00001   2.03589
   R16        4.15391   0.00003   0.00104  -0.00113  -0.00010   4.15381
   R17        2.91816   0.00001  -0.00008   0.00001  -0.00006   2.91811
   R18        2.07371   0.00000  -0.00004   0.00001  -0.00004   2.07367
   R19        2.07657   0.00000  -0.00003   0.00000  -0.00003   2.07654
   R20        2.07488   0.00001   0.00000   0.00001   0.00002   2.07490
   R21        2.93096   0.00003   0.00050  -0.00001   0.00050   2.93145
   R22        2.07612  -0.00001   0.00000  -0.00002  -0.00002   2.07610
   R23        2.07339   0.00000   0.00001   0.00001   0.00002   2.07340
   R24        2.87195  -0.00001  -0.00032   0.00004  -0.00028   2.87167
   R25        2.06926   0.00000  -0.00009   0.00002  -0.00007   2.06919
   R26        2.07535   0.00000  -0.00011   0.00000  -0.00012   2.07523
   R27        2.38264   0.00004   0.00010   0.00005   0.00015   2.38279
   R28        2.56343  -0.00004   0.00004  -0.00018  -0.00014   2.56329
   R29        4.47521  -0.00005  -0.00416   0.00216  -0.00200   4.47321
   R30        2.12935   0.00032   0.00028   0.00121   0.00148   2.13083
   R31        2.91890   0.00000   0.00007   0.00000   0.00007   2.91898
   R32        2.07158   0.00000  -0.00003   0.00001  -0.00002   2.07156
   R33        2.07046   0.00000  -0.00001   0.00000  -0.00001   2.07045
   R34        2.07383   0.00000   0.00000  -0.00001   0.00000   2.07383
   R35        2.84790  -0.00001  -0.00003   0.00000  -0.00003   2.84788
   R36        2.07918   0.00000  -0.00003   0.00000  -0.00003   2.07915
   R37        2.08007   0.00000   0.00000   0.00000   0.00000   2.08007
   R38        2.61923   0.00002   0.00011  -0.00005   0.00006   2.61929
   R39        2.65738  -0.00005  -0.00017  -0.00003  -0.00021   2.65717
   R40        2.65507   0.00003  -0.00012   0.00012  -0.00001   2.65507
   R41        2.03534   0.00000  -0.00001   0.00001   0.00000   2.03534
   R42        2.59540  -0.00002   0.00002  -0.00003  -0.00001   2.59538
   R43        1.91293   0.00000   0.00000   0.00000   0.00000   1.91294
   R44        2.53335   0.00004   0.00001   0.00006   0.00007   2.53342
   R45        2.03961   0.00001  -0.00002   0.00004   0.00002   2.03962
   R46        3.92265   0.00008   0.00039  -0.00030   0.00009   3.92274
   R47        2.91538   0.00003   0.00012   0.00005   0.00017   2.91555
   R48        2.07275   0.00000  -0.00001   0.00000  -0.00001   2.07274
   R49        2.07255  -0.00001  -0.00003  -0.00001  -0.00005   2.07250
   R50        2.07028   0.00000   0.00001  -0.00001   0.00000   2.07028
   R51        2.84350  -0.00001   0.00003  -0.00004  -0.00001   2.84349
   R52        2.07910   0.00000  -0.00001   0.00001  -0.00001   2.07909
   R53        2.07917  -0.00001  -0.00004   0.00000  -0.00004   2.07913
   R54        2.61992   0.00002   0.00009  -0.00003   0.00006   2.61998
   R55        2.65583  -0.00006  -0.00010  -0.00003  -0.00014   2.65569
   R56        2.64720  -0.00007  -0.00035   0.00000  -0.00035   2.64685
   R57        2.03447   0.00001   0.00002   0.00001   0.00004   2.03450
   R58        2.59499   0.00002  -0.00005   0.00000  -0.00005   2.59494
   R59        1.91300   0.00000   0.00001  -0.00001   0.00000   1.91300
   R60        2.52729   0.00005   0.00029   0.00004   0.00033   2.52762
   R61        2.03489  -0.00001   0.00001  -0.00001  -0.00001   2.03488
   R62        3.78710   0.00006  -0.00012   0.00042   0.00029   3.78739
   R63        1.85412   0.00004   0.00002   0.00006   0.00007   1.85419
   R64        2.47503   0.00009  -0.00096  -0.00152  -0.00249   2.47253
   R65        3.62864   0.00003   0.00087  -0.00001   0.00085   3.62949
   R66        2.38239   0.00001  -0.00005  -0.00001  -0.00005   2.38233
   R67        2.60145  -0.00007   0.00013  -0.00006   0.00008   2.60153
   R68        2.87364  -0.00001  -0.00004  -0.00001  -0.00005   2.87360
   R69        6.26274   0.00009  -0.00209   0.01250   0.01041   6.27315
   R70        2.76217   0.00000  -0.00002  -0.00002  -0.00004   2.76213
   R71        1.91375   0.00001   0.00000   0.00000   0.00000   1.91376
   R72        2.90096   0.00001   0.00003   0.00005   0.00008   2.90104
   R73        2.07033  -0.00002  -0.00002  -0.00006  -0.00008   2.07025
   R74        2.07246   0.00000  -0.00003   0.00002  -0.00001   2.07245
   R75        2.41310   0.00018   0.00013   0.00012   0.00024   2.41335
   R76        2.55352  -0.00009   0.00000  -0.00014  -0.00014   2.55338
   R77        4.24416   0.00014   0.00051   0.00085   0.00136   4.24552
   R78        1.91764   0.00001   0.00001   0.00001   0.00002   1.91766
   R79        2.78609   0.00002  -0.00021   0.00011  -0.00009   2.78600
   R80        2.07025   0.00000   0.00002  -0.00001   0.00001   2.07025
   R81        2.06270   0.00000   0.00001  -0.00002  -0.00001   2.06270
   R82        2.07054   0.00000   0.00000   0.00001   0.00001   2.07055
   R83        2.07164   0.00000  -0.00001   0.00001   0.00000   2.07165
   R84        2.06913   0.00000   0.00002  -0.00001   0.00001   2.06915
   R85        2.06968   0.00000  -0.00001   0.00000  -0.00001   2.06967
    A1        1.92464  -0.00001   0.00008  -0.00009  -0.00001   1.92463
    A2        1.93313   0.00000  -0.00014   0.00001  -0.00013   1.93301
    A3        1.95091  -0.00002   0.00007  -0.00013  -0.00006   1.95085
    A4        1.88898   0.00001   0.00000   0.00004   0.00003   1.88901
    A5        1.87748   0.00002  -0.00004   0.00016   0.00012   1.87760
    A6        1.88658   0.00001   0.00003   0.00001   0.00005   1.88663
    A7        1.98165   0.00002  -0.00012   0.00017   0.00005   1.98169
    A8        1.90730   0.00000  -0.00009  -0.00001  -0.00010   1.90720
    A9        1.90866  -0.00002   0.00009  -0.00010  -0.00001   1.90865
   A10        1.88359   0.00000  -0.00007   0.00007   0.00000   1.88359
   A11        1.92154  -0.00001   0.00013  -0.00012   0.00001   1.92156
   A12        1.85677   0.00000   0.00007  -0.00002   0.00004   1.85682
   A13        2.30778   0.00003  -0.00027   0.00007  -0.00020   2.30758
   A14        2.14462  -0.00004   0.00026  -0.00010   0.00016   2.14478
   A15        1.83056   0.00000   0.00000   0.00003   0.00003   1.83059
   A16        1.91815  -0.00003  -0.00004  -0.00007  -0.00011   1.91804
   A17        2.24117   0.00002  -0.00003  -0.00002  -0.00005   2.24112
   A18        2.12386   0.00002   0.00007   0.00009   0.00016   2.12402
   A19        1.89538   0.00000   0.00003   0.00001   0.00003   1.89541
   A20        2.19136   0.00000   0.00005  -0.00001   0.00004   2.19141
   A21        2.19644   0.00000  -0.00008   0.00000  -0.00007   2.19636
   A22        1.92323   0.00001  -0.00002  -0.00001  -0.00003   1.92319
   A23        2.16113   0.00001   0.00011   0.00002   0.00014   2.16127
   A24        2.19883  -0.00001  -0.00009  -0.00002  -0.00010   2.19873
   A25        1.85744   0.00002   0.00004   0.00004   0.00009   1.85753
   A26        2.23332  -0.00005  -0.00106  -0.00013  -0.00120   2.23212
   A27        2.18758   0.00004   0.00112  -0.00002   0.00112   2.18870
   A28        1.93999  -0.00001   0.00019  -0.00008   0.00011   1.94010
   A29        1.93544  -0.00001  -0.00008  -0.00001  -0.00010   1.93534
   A30        1.93080   0.00003  -0.00016   0.00013  -0.00003   1.93077
   A31        1.88940   0.00000  -0.00004  -0.00001  -0.00005   1.88936
   A32        1.88316  -0.00001   0.00003  -0.00004   0.00000   1.88316
   A33        1.88306   0.00000   0.00006   0.00001   0.00007   1.88313
   A34        1.97218  -0.00002   0.00025  -0.00009   0.00016   1.97235
   A35        1.91436   0.00001   0.00002  -0.00003  -0.00001   1.91435
   A36        1.91276   0.00001   0.00011   0.00000   0.00011   1.91287
   A37        1.89455   0.00001  -0.00023  -0.00001  -0.00023   1.89432
   A38        1.89445   0.00001  -0.00022   0.00014  -0.00008   1.89437
   A39        1.87279   0.00000   0.00004  -0.00001   0.00003   1.87283
   A40        1.93084  -0.00002  -0.00036  -0.00013  -0.00049   1.93034
   A41        1.93807   0.00001  -0.00026   0.00003  -0.00023   1.93784
   A42        1.90489   0.00002  -0.00055   0.00021  -0.00033   1.90456
   A43        1.90571   0.00000   0.00027  -0.00009   0.00018   1.90589
   A44        1.89189   0.00000   0.00034   0.00000   0.00035   1.89225
   A45        1.89143  -0.00001   0.00059  -0.00002   0.00056   1.89200
   A46        2.14141  -0.00002   0.00004  -0.00007  -0.00003   2.14139
   A47        2.01084  -0.00003   0.00009  -0.00002   0.00006   2.01091
   A48        2.12994   0.00004  -0.00015   0.00008  -0.00006   2.12988
   A49        1.77222   0.00005   0.00034  -0.00023   0.00011   1.77233
   A50        1.91288  -0.00008  -0.00029  -0.00026  -0.00056   1.91232
   A51        1.93725   0.00000  -0.00006   0.00004  -0.00002   1.93723
   A52        1.92175   0.00000   0.00000  -0.00002  -0.00002   1.92173
   A53        1.94222   0.00000  -0.00008   0.00004  -0.00004   1.94218
   A54        1.88870   0.00000   0.00011  -0.00004   0.00007   1.88877
   A55        1.89189   0.00000   0.00008  -0.00001   0.00007   1.89195
   A56        1.88022   0.00000  -0.00003  -0.00001  -0.00005   1.88017
   A57        1.97822   0.00000  -0.00021   0.00006  -0.00015   1.97807
   A58        1.90048   0.00000   0.00005   0.00004   0.00009   1.90057
   A59        1.90700   0.00000  -0.00006  -0.00001  -0.00007   1.90694
   A60        1.90213   0.00000   0.00015  -0.00003   0.00012   1.90225
   A61        1.91482   0.00000   0.00009  -0.00006   0.00003   1.91485
   A62        1.85723   0.00000   0.00000  -0.00001  -0.00001   1.85722
   A63        2.31790  -0.00002  -0.00048   0.00003  -0.00045   2.31745
   A64        2.13825   0.00001   0.00043   0.00004   0.00047   2.13872
   A65        1.82685   0.00000   0.00005  -0.00006  -0.00001   1.82684
   A66        1.91237   0.00000  -0.00005   0.00002  -0.00004   1.91233
   A67        2.24876   0.00001  -0.00005   0.00002  -0.00003   2.24873
   A68        2.12143  -0.00001   0.00010  -0.00002   0.00008   2.12151
   A69        1.90697   0.00003  -0.00002   0.00015   0.00013   1.90709
   A70        2.18811   0.00000   0.00004  -0.00002   0.00002   2.18813
   A71        2.18745  -0.00003  -0.00001  -0.00013  -0.00014   2.18731
   A72        1.90688  -0.00001   0.00000  -0.00011  -0.00011   1.90677
   A73        2.19781  -0.00001   0.00016  -0.00007   0.00008   2.19790
   A74        2.17694   0.00002  -0.00007   0.00021   0.00013   2.17707
   A75        1.87166  -0.00002   0.00002   0.00001   0.00003   1.87169
   A76        2.18286   0.00000   0.00016  -0.00041  -0.00025   2.18262
   A77        2.20161   0.00002  -0.00013   0.00054   0.00041   2.20202
   A78        1.94185   0.00001  -0.00001   0.00005   0.00004   1.94188
   A79        1.94143  -0.00002  -0.00013  -0.00006  -0.00019   1.94124
   A80        1.92484   0.00000   0.00003  -0.00003   0.00000   1.92484
   A81        1.89036   0.00001   0.00008   0.00002   0.00011   1.89046
   A82        1.87774   0.00000  -0.00003  -0.00001  -0.00005   1.87769
   A83        1.88544   0.00001   0.00007   0.00004   0.00011   1.88555
   A84        1.96300  -0.00002  -0.00023   0.00003  -0.00020   1.96280
   A85        1.90755   0.00000  -0.00002   0.00000  -0.00002   1.90753
   A86        1.90624   0.00001  -0.00002  -0.00002  -0.00003   1.90620
   A87        1.91133   0.00001   0.00012   0.00000   0.00012   1.91146
   A88        1.91596   0.00001   0.00019  -0.00005   0.00015   1.91611
   A89        1.85670   0.00000  -0.00003   0.00002  -0.00001   1.85670
   A90        2.30764  -0.00006  -0.00054  -0.00004  -0.00058   2.30706
   A91        2.14721   0.00006   0.00059   0.00002   0.00061   2.14783
   A92        1.82833   0.00000  -0.00005   0.00001  -0.00004   1.82829
   A93        1.91117   0.00001   0.00014  -0.00009   0.00005   1.91122
   A94        2.25488  -0.00002  -0.00014  -0.00006  -0.00020   2.25467
   A95        2.11708   0.00001  -0.00001   0.00016   0.00015   2.11723
   A96        1.90254   0.00002   0.00002   0.00010   0.00012   1.90265
   A97        2.18998   0.00000  -0.00012   0.00002  -0.00010   2.18988
   A98        2.19062  -0.00002   0.00010  -0.00013  -0.00003   2.19059
   A99        1.90944  -0.00004  -0.00002  -0.00018  -0.00019   1.90924
   A100       2.19887   0.00001   0.00013   0.00006   0.00020   2.19907
   A101       2.17484   0.00002  -0.00012   0.00012   0.00000   2.17484
   A102       1.87329   0.00001  -0.00009   0.00015   0.00006   1.87335
   A103       2.22654   0.00013   0.00184   0.00013   0.00196   2.22850
   A104       2.18064  -0.00013  -0.00163  -0.00015  -0.00178   2.17886
   A105       1.77858  -0.00007  -0.00055   0.00032  -0.00021   1.77837
   A106       2.00780  -0.00007  -0.00168  -0.00073  -0.00237   2.00543
   A107       2.28103   0.00012   0.00071   0.00100   0.00174   2.28277
   A108       2.00274   0.00006   0.00113  -0.00084   0.00026   2.00300
   A109       2.13015  -0.00003  -0.00011   0.00008  -0.00003   2.13012
   A110       2.12720   0.00000   0.00017  -0.00011   0.00006   2.12727
   A111       2.02569   0.00004  -0.00006   0.00002  -0.00004   2.02565
   A112       2.00908   0.00006   0.00091  -0.00123  -0.00032   2.00876
   A113       2.14387  -0.00001  -0.00019   0.00013  -0.00005   2.14382
   A114       2.07140   0.00000   0.00012  -0.00010   0.00002   2.07142
   A115       2.06788   0.00001   0.00008  -0.00003   0.00005   2.06792
   A116       1.97875   0.00002   0.00010   0.00010   0.00020   1.97895
   A117       1.89341  -0.00002   0.00009  -0.00021  -0.00012   1.89330
   A118       1.91212   0.00000  -0.00005   0.00001  -0.00003   1.91209
   A119       1.83902   0.00001  -0.00010   0.00030   0.00020   1.83923
   A120       1.94064  -0.00002  -0.00004  -0.00010  -0.00014   1.94050
   A121       1.89652   0.00000  -0.00001  -0.00012  -0.00013   1.89640
   A122       2.10663   0.00001   0.00024   0.00001   0.00024   2.10687
   A123       2.03275  -0.00003  -0.00018  -0.00003  -0.00021   2.03255
   A124       2.14322   0.00002  -0.00004   0.00005   0.00002   2.14324
   A125       2.04659  -0.00010  -0.00096  -0.00051  -0.00147   2.04511
   A126       2.06410   0.00000  -0.00021   0.00010  -0.00011   2.06399
   A127       2.16216   0.00003   0.00024   0.00001   0.00025   2.16241
   A128       2.04513  -0.00004  -0.00004  -0.00015  -0.00019   2.04494
   A129       1.92152  -0.00003  -0.00002  -0.00015  -0.00017   1.92135
   A130       1.89064   0.00001   0.00016   0.00001   0.00017   1.89081
   A131       1.91321   0.00000   0.00004   0.00005   0.00009   1.91330
   A132       1.91068   0.00001  -0.00012   0.00007  -0.00005   1.91063
   A133       1.92320  -0.00001  -0.00015  -0.00009  -0.00025   1.92295
   A134       1.90419   0.00002   0.00010   0.00012   0.00022   1.90442
   A135       1.90359  -0.00001   0.00000  -0.00005  -0.00005   1.90354
   A136       1.90482   0.00001   0.00010   0.00001   0.00011   1.90494
   A137       1.97887   0.00000  -0.00005   0.00003  -0.00002   1.97885
   A138       1.87327   0.00000  -0.00010   0.00000  -0.00010   1.87317
   A139       1.89567   0.00000  -0.00002  -0.00001  -0.00003   1.89563
   A140       1.90474   0.00000   0.00006   0.00003   0.00009   1.90483
   A141       1.88608  -0.00001   0.00080   0.00198   0.00278   1.88887
   A142       1.61010  -0.00001   0.00040   0.00014   0.00055   1.61065
   A143       1.70514  -0.00004  -0.00004  -0.00018  -0.00023   1.70491
   A144       1.76405   0.00002  -0.00057   0.00058   0.00001   1.76406
   A145       1.66955  -0.00007  -0.00113  -0.00078  -0.00189   1.66766
   A146       1.55157   0.00007  -0.00023   0.00037   0.00014   1.55171
   A147       1.34039   0.00002   0.00015  -0.00078  -0.00064   1.33975
   A148       1.39263   0.00001  -0.00101  -0.00028  -0.00127   1.39135
   A149       1.50737   0.00002   0.00144  -0.00012   0.00132   1.50869
   A150       1.56513   0.00004   0.00061   0.00016   0.00077   1.56590
   A151       1.46367   0.00001  -0.00032   0.00004  -0.00027   1.46339
   A152       1.30513  -0.00004  -0.00023  -0.00184  -0.00207   1.30306
   A153       3.15262  -0.00003   0.00047  -0.00019   0.00029   3.15291
   A154       3.22647   0.00001   0.00095   0.00120   0.00215   3.22862
   A155       3.65013   0.00001   0.00023   0.00256   0.00279   3.65293
   A156       3.31525  -0.00006   0.00036  -0.00003   0.00031   3.31556
   A157       3.33318   0.00001   0.00010  -0.00074  -0.00063   3.33255
   A158       3.00785  -0.00001  -0.00058  -0.00007  -0.00064   3.00721
   A159       3.08169   0.00006  -0.00055   0.00069   0.00014   3.08183
   A160       3.28215  -0.00002  -0.00113   0.00000  -0.00113   3.28102
    D1        3.12068   0.00000  -0.00035   0.00036   0.00002   3.12069
    D2        1.01703  -0.00001  -0.00011   0.00016   0.00005   1.01709
    D3       -1.00899   0.00000  -0.00020   0.00025   0.00006  -1.00893
    D4        1.03011   0.00000  -0.00031   0.00037   0.00006   1.03017
    D5       -1.07354  -0.00001  -0.00007   0.00017   0.00010  -1.07344
    D6       -3.09956   0.00000  -0.00016   0.00026   0.00010  -3.09945
    D7       -1.07484   0.00001  -0.00030   0.00043   0.00012  -1.07472
    D8        3.10470   0.00000  -0.00007   0.00023   0.00016   3.10486
    D9        1.07868   0.00000  -0.00015   0.00032   0.00017   1.07885
   D10       -1.96464   0.00000   0.00167   0.00340   0.00507  -1.95957
   D11        1.15034   0.00000   0.00100   0.00353   0.00453   1.15487
   D12        0.15233   0.00001   0.00143   0.00355   0.00498   0.15731
   D13       -3.01587   0.00002   0.00076   0.00368   0.00444  -3.01143
   D14        2.17209   0.00001   0.00153   0.00350   0.00504   2.17712
   D15       -0.99611   0.00001   0.00087   0.00363   0.00450  -0.99161
   D16        3.11553  -0.00001  -0.00055   0.00000  -0.00056   3.11498
   D17       -0.02863   0.00000  -0.00067  -0.00052  -0.00118  -0.02981
   D18       -0.00294  -0.00001   0.00002  -0.00011  -0.00009  -0.00303
   D19        3.13608   0.00000  -0.00009  -0.00063  -0.00072   3.13536
   D20       -3.12035   0.00000   0.00040  -0.00020   0.00020  -3.12015
   D21        0.02242   0.00000   0.00059   0.00025   0.00084   0.02326
   D22        0.00086   0.00000  -0.00012  -0.00010  -0.00022   0.00064
   D23       -3.13956   0.00001   0.00008   0.00035   0.00042  -3.13913
   D24        0.00396   0.00002   0.00008   0.00029   0.00037   0.00433
   D25       -3.03548   0.00000  -0.00116   0.00139   0.00023  -3.03525
   D26       -3.13526   0.00001   0.00019   0.00076   0.00095  -3.13431
   D27        0.10848  -0.00001  -0.00105   0.00186   0.00081   0.10929
   D28        0.00162   0.00001   0.00017   0.00029   0.00047   0.00209
   D29       -3.13916   0.00000   0.00007   0.00000   0.00007  -3.13909
   D30       -3.14115   0.00001  -0.00002  -0.00016  -0.00018  -3.14133
   D31        0.00125  -0.00001  -0.00012  -0.00045  -0.00057   0.00068
   D32       -0.00338  -0.00002  -0.00015  -0.00035  -0.00051  -0.00389
   D33        3.03950  -0.00001   0.00087  -0.00142  -0.00055   3.03895
   D34        3.13739   0.00000  -0.00005  -0.00005  -0.00010   3.13728
   D35       -0.10292   0.00000   0.00098  -0.00112  -0.00014  -0.10307
   D36        1.67579   0.00004  -0.00227  -0.00384  -0.00611   1.66968
   D37       -2.91973  -0.00004  -0.00325  -0.00446  -0.00770  -2.92743
   D38        0.08130  -0.00002  -0.00212  -0.00446  -0.00657   0.07473
   D39       -1.40590  -0.00002  -0.00171  -0.00453  -0.00625  -1.41215
   D40       -1.34562   0.00003  -0.00363  -0.00255  -0.00617  -1.35179
   D41        0.34205  -0.00005  -0.00461  -0.00316  -0.00777   0.33428
   D42       -2.94010  -0.00003  -0.00348  -0.00317  -0.00664  -2.94674
   D43        1.85588  -0.00003  -0.00307  -0.00324  -0.00631   1.84956
   D44        1.08586   0.00000   0.00098   0.00015   0.00113   1.08699
   D45       -3.08098   0.00000   0.00087   0.00006   0.00094  -3.08005
   D46       -1.02921   0.00000   0.00100   0.00004   0.00104  -1.02817
   D47       -1.01688   0.00001   0.00096   0.00023   0.00118  -1.01570
   D48        1.09946   0.00000   0.00085   0.00014   0.00099   1.10045
   D49       -3.13196   0.00000   0.00098   0.00011   0.00109  -3.13087
   D50       -3.10555   0.00000   0.00104   0.00014   0.00118  -3.10437
   D51       -0.98921   0.00000   0.00094   0.00005   0.00099  -0.98822
   D52        1.06256   0.00000   0.00106   0.00002   0.00109   1.06365
   D53       -1.04864   0.00000   0.00117   0.00014   0.00132  -1.04732
   D54        1.07034  -0.00001   0.00109  -0.00004   0.00105   1.07139
   D55       -3.12882   0.00000   0.00131   0.00008   0.00139  -3.12742
   D56        3.10704   0.00000   0.00114   0.00024   0.00138   3.10842
   D57       -1.05717   0.00000   0.00106   0.00006   0.00112  -1.05606
   D58        1.02686   0.00001   0.00128   0.00018   0.00146   1.02832
   D59        1.07677   0.00000   0.00133   0.00018   0.00151   1.07829
   D60       -3.08744  -0.00001   0.00125   0.00000   0.00125  -3.08619
   D61       -1.00340   0.00000   0.00147   0.00012   0.00159  -1.00181
   D62       -0.97671   0.00001  -0.00332  -0.00088  -0.00419  -0.98090
   D63        2.11814  -0.00002  -0.00381  -0.00111  -0.00493   2.11322
   D64       -3.11469   0.00001  -0.00293  -0.00077  -0.00370  -3.11839
   D65       -0.01984  -0.00001  -0.00343  -0.00100  -0.00443  -0.02427
   D66        1.11130   0.00002  -0.00399  -0.00069  -0.00467   1.10663
   D67       -2.07703   0.00000  -0.00448  -0.00092  -0.00541  -2.08244
   D68        2.95831  -0.00004   0.00051  -0.00122  -0.00073   2.95757
   D69       -0.13340  -0.00001   0.00103  -0.00097   0.00005  -0.13335
   D70       -2.98108   0.00000  -0.00147   0.00095  -0.00052  -2.98160
   D71        0.11411  -0.00002  -0.00196   0.00071  -0.00125   0.11286
   D72        0.05573   0.00001   0.00176   0.00113   0.00290   0.05864
   D73       -0.08153   0.00002   0.00293   0.00016   0.00311  -0.07843
   D74        2.26392  -0.00009  -0.00006   0.00064   0.00057   2.26449
   D75       -1.04052   0.00000  -0.00002   0.00013   0.00012  -1.04040
   D76        1.07964   0.00000   0.00007   0.00016   0.00024   1.07988
   D77        3.10148   0.00000   0.00006   0.00017   0.00024   3.10172
   D78       -3.13151   0.00000  -0.00011   0.00017   0.00006  -3.13145
   D79       -1.01135   0.00000  -0.00002   0.00020   0.00018  -1.01117
   D80        1.01050   0.00000  -0.00003   0.00021   0.00018   1.01068
   D81        1.06810   0.00000  -0.00001   0.00017   0.00016   1.06826
   D82       -3.09492   0.00000   0.00007   0.00020   0.00028  -3.09465
   D83       -1.07308   0.00000   0.00007   0.00021   0.00028  -1.07280
   D84       -0.21363  -0.00001  -0.00100  -0.00045  -0.00145  -0.21508
   D85        2.90444   0.00000  -0.00101   0.00014  -0.00088   2.90357
   D86       -2.33286  -0.00001  -0.00103  -0.00052  -0.00155  -2.33441
   D87        0.78521   0.00000  -0.00104   0.00007  -0.00097   0.78423
   D88        1.92322  -0.00001  -0.00117  -0.00046  -0.00162   1.92160
   D89       -1.24189   0.00000  -0.00118   0.00013  -0.00105  -1.24294
   D90        3.11696  -0.00001  -0.00009   0.00057   0.00048   3.11744
   D91        0.01365   0.00000   0.00008   0.00024   0.00033   0.01397
   D92       -0.00413  -0.00001  -0.00008   0.00006  -0.00003  -0.00415
   D93       -3.10744   0.00000   0.00009  -0.00027  -0.00018  -3.10762
   D94       -3.11569   0.00001   0.00023  -0.00035  -0.00012  -3.11581
   D95       -0.01153   0.00000   0.00049  -0.00039   0.00010  -0.01142
   D96        0.00806   0.00002   0.00021   0.00009   0.00031   0.00837
   D97        3.11223   0.00001   0.00048   0.00006   0.00053   3.11276
   D98       -0.00131   0.00001  -0.00008  -0.00019  -0.00027  -0.00158
   D99       -2.90713   0.00001  -0.00028  -0.00089  -0.00117  -2.90830
   D100       3.10530   0.00000  -0.00024   0.00011  -0.00013   3.10517
   D101       0.19948   0.00000  -0.00044  -0.00059  -0.00103   0.19845
   D102      -0.00926  -0.00001  -0.00027  -0.00022  -0.00049  -0.00975
   D103       3.07468   0.00001   0.00116   0.00028   0.00143   3.07611
   D104      -3.11344  -0.00001  -0.00054  -0.00018  -0.00072  -3.11416
   D105      -0.02950   0.00002   0.00089   0.00031   0.00120  -0.02830
   D106       0.00645   0.00000   0.00021   0.00025   0.00046   0.00691
   D107       2.90902   0.00000   0.00048   0.00079   0.00126   2.91028
   D108      -3.07834  -0.00002  -0.00120  -0.00023  -0.00143  -3.07977
   D109      -0.17577  -0.00003  -0.00094   0.00031  -0.00063  -0.17640
   D110      -0.44724  -0.00002   0.00189  -0.00098   0.00091  -0.44633
   D111      -2.09195   0.00002   0.00173  -0.00112   0.00063  -2.09133
   D112       1.25861  -0.00004   0.00178  -0.00100   0.00078   1.25939
   D113       2.82810  -0.00002   0.00247  -0.00091   0.00155   2.82965
   D114       2.97427  -0.00001   0.00162  -0.00171  -0.00009   2.97417
   D115       1.32956   0.00003   0.00146  -0.00184  -0.00038   1.32918
   D116      -1.60307  -0.00004   0.00150  -0.00172  -0.00023  -1.60329
   D117      -0.03358  -0.00001   0.00219  -0.00164   0.00055  -0.03303
   D118      -1.06305   0.00000  -0.00025  -0.00006  -0.00031  -1.06336
   D119       3.09338   0.00000  -0.00023  -0.00009  -0.00032   3.09306
   D120       1.06866   0.00000  -0.00017  -0.00011  -0.00028   1.06838
   D121       1.04623   0.00000  -0.00024  -0.00004  -0.00028   1.04595
   D122      -1.08052   0.00000  -0.00022  -0.00007  -0.00029  -1.08081
   D123      -3.10524   0.00000  -0.00017  -0.00009  -0.00025  -3.10549
   D124       3.13787   0.00000  -0.00022  -0.00005  -0.00027   3.13760
   D125       1.01112   0.00000  -0.00020  -0.00008  -0.00028   1.01084
   D126      -1.01360   0.00000  -0.00014  -0.00010  -0.00024  -1.01384
   D127       0.27321   0.00003   0.00353   0.00057   0.00410   0.27732
   D128      -2.87256   0.00002   0.00397  -0.00026   0.00371  -2.86884
   D129       2.39782   0.00002   0.00343   0.00060   0.00403   2.40185
   D130      -0.74795   0.00001   0.00386  -0.00023   0.00364  -0.74432
   D131      -1.85299   0.00003   0.00358   0.00060   0.00418  -1.84881
   D132       1.28443   0.00002   0.00401  -0.00022   0.00379   1.28822
   D133      -3.14050   0.00002  -0.00020   0.00019  -0.00001  -3.14050
   D134       0.01236   0.00001   0.00070  -0.00022   0.00049   0.01285
   D135       0.00472   0.00003  -0.00058   0.00090   0.00033   0.00505
   D136      -3.12561   0.00002   0.00033   0.00049   0.00082  -3.12478
   D137       3.13989  -0.00004  -0.00028  -0.00028  -0.00057   3.13933
   D138       0.00886   0.00000   0.00045   0.00007   0.00052   0.00938
   D139      -0.00490  -0.00005   0.00005  -0.00091  -0.00087  -0.00577
   D140      -3.13593  -0.00001   0.00078  -0.00056   0.00022  -3.13571
   D141      -0.00286   0.00000   0.00091  -0.00057   0.00033  -0.00253
   D142       3.06208   0.00000   0.00253   0.00114   0.00367   3.06575
   D143       3.12851   0.00001   0.00009  -0.00020  -0.00012   3.12840
   D144      -0.08973   0.00000   0.00171   0.00150   0.00322  -0.08651
   D145       0.00333   0.00005   0.00052   0.00060   0.00112   0.00445
   D146      -3.12925   0.00003   0.00063   0.00015   0.00079  -3.12846
   D147       3.13435   0.00001  -0.00021   0.00024   0.00003   3.13439
   D148       0.00177  -0.00001  -0.00010  -0.00020  -0.00030   0.00147
   D149      -0.00032  -0.00003  -0.00086  -0.00002  -0.00089  -0.00120
   D150      -3.06780  -0.00004  -0.00263  -0.00168  -0.00430  -3.07211
   D151       3.13242  -0.00001  -0.00097   0.00041  -0.00056   3.13186
   D152       0.06493  -0.00002  -0.00274  -0.00125  -0.00398   0.06095
   D153      -1.41967   0.00000   0.00131  -0.00160  -0.00029  -1.41996
   D154       0.47237  -0.00001   0.00208   0.00035   0.00244   0.47481
   D155       1.78943   0.00003   0.00232  -0.00033   0.00200   1.79142
   D156       3.10146  -0.00002   0.00187  -0.00217  -0.00031   3.10116
   D157       1.63264   0.00001   0.00331   0.00040   0.00371   1.63634
   D158      -2.75851  -0.00001   0.00408   0.00235   0.00643  -2.75208
   D159      -1.44146   0.00003   0.00431   0.00167   0.00599  -1.43546
   D160      -0.12942  -0.00001   0.00387  -0.00017   0.00369  -0.12573
   D161       0.04457   0.00000  -0.00232  -0.00050  -0.00282   0.04175
   D162      -2.51243  -0.00003  -0.00112  -0.00164  -0.00270  -2.51513
   D163       1.92524  -0.00003  -0.00048   0.00277   0.00229   1.92753
   D164       0.03886  -0.00003  -0.00126   0.00073  -0.00053   0.03833
   D165      -1.30159  -0.00005  -0.00140   0.00151   0.00011  -1.30147
   D166      -2.60577  -0.00001  -0.00110   0.00338   0.00229  -2.60349
   D167      -0.42374   0.00003   0.00221   0.00184   0.00404  -0.41970
   D168      -2.31012   0.00004   0.00143  -0.00021   0.00122  -2.30889
   D169       2.63262   0.00001   0.00129   0.00058   0.00187   2.63449
   D170       1.32843   0.00006   0.00159   0.00244   0.00404   1.33247
   D171       0.87360   0.00001  -0.00035  -0.00031  -0.00066   0.87293
   D172      -2.28657  -0.00001  -0.00043  -0.00054  -0.00097  -2.28754
   D173       0.03254   0.00001  -0.00009   0.00005  -0.00003   0.03251
   D174      -3.11921   0.00001   0.00152   0.00007   0.00158  -3.11763
   D175      -3.09149   0.00002  -0.00002   0.00027   0.00025  -3.09124
   D176       0.03994   0.00002   0.00158   0.00029   0.00187   0.04181
   D177      -1.14164   0.00001   0.00054   0.00053   0.00107  -1.14057
   D178       0.89992   0.00000   0.00048   0.00051   0.00099   0.90090
   D179       3.02698   0.00001   0.00060   0.00057   0.00117   3.02815
   D180       1.98243  -0.00001   0.00047   0.00031   0.00078   1.98321
   D181      -2.25920  -0.00001   0.00041   0.00029   0.00070  -2.25851
   D182      -0.13214   0.00000   0.00053   0.00035   0.00088  -0.13126
   D183       3.08765  -0.00002   0.00183   0.00003   0.00187   3.08952
   D184       1.37120   0.00006   0.00278   0.00060   0.00338   1.37459
   D185      -1.64316   0.00004   0.00145   0.00038   0.00183  -1.64132
   D186      -0.18185   0.00004   0.00095   0.00033   0.00129  -0.18056
   D187      -1.68930   0.00000   0.00099  -0.00068   0.00031  -1.68899
   D188       0.34703   0.00001   0.00099  -0.00039   0.00061   0.34764
   D189       2.41485   0.00000   0.00101  -0.00064   0.00037   2.41522
   D190       1.46243  -0.00001  -0.00061  -0.00070  -0.00130   1.46113
   D191      -2.78443   0.00000  -0.00061  -0.00040  -0.00101  -2.78543
   D192      -0.71660   0.00000  -0.00059  -0.00065  -0.00125  -0.71785
   D193       0.80092  -0.00004  -0.00061  -0.00102  -0.00163   0.79929
   D194      -2.37625   0.00001  -0.00001   0.00006   0.00004  -2.37621
   D195      -1.26710  -0.00003  -0.00072  -0.00101  -0.00173  -1.26883
   D196       1.83891   0.00002  -0.00012   0.00007  -0.00006   1.83886
   D197       2.96449  -0.00003  -0.00062  -0.00100  -0.00162   2.96286
   D198      -0.21268   0.00002  -0.00003   0.00008   0.00005  -0.21263
   D199       1.23003   0.00006   0.00077   0.00351   0.00428   1.23431
   D200      -1.87368   0.00001   0.00014   0.00237   0.00251  -1.87117
   D201      -0.00654  -0.00003  -0.00084  -0.00056  -0.00141  -0.00794
   D202      -2.97880  -0.00003  -0.00075  -0.00029  -0.00104  -2.97984
   D203       3.09866   0.00002  -0.00023   0.00053   0.00031   3.09897
   D204       0.12640   0.00002  -0.00013   0.00081   0.00068   0.12707
   D205       2.02048   0.00002   0.00011  -0.00121  -0.00110   2.01938
   D206      -2.66421   0.00001   0.00083  -0.00112  -0.00029  -2.66450
   D207       0.33320   0.00006   0.00016  -0.00099  -0.00081   0.33239
   D208      -1.26096   0.00001  -0.00058  -0.00135  -0.00192  -1.26288
   D209      -2.27537  -0.00002  -0.00080  -0.00021  -0.00101  -2.27638
   D210      -0.18659  -0.00002  -0.00087  -0.00020  -0.00107  -0.18766
   D211       1.88948   0.00001  -0.00063  -0.00002  -0.00065   1.88883
   D212       1.03386  -0.00002  -0.00070   0.00004  -0.00065   1.03320
   D213       3.12263  -0.00003  -0.00076   0.00005  -0.00071   3.12192
   D214      -1.08448   0.00001  -0.00052   0.00023  -0.00029  -1.08478
         Item               Value     Threshold  Converged?
 Maximum Force            0.000320     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.037138     0.001800     NO 
 RMS     Displacement     0.005620     0.001200     NO 
 Predicted change in Energy=-3.612006D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.548845   -3.117409   -2.613189
      2          6           0       -3.821789   -1.881183   -3.207958
      3          6           0       -2.462812   -1.639050   -2.611415
      4          6           0       -1.966216   -0.625948   -1.803333
      5          7           0       -1.385694   -2.522232   -2.785371
      6          6           0       -0.301104   -2.032144   -2.096792
      7          7           0       -0.621472   -0.882707   -1.486559
      8          6           0       -5.356401   -0.406214    0.158040
      9          6           0       -5.866281    0.847840    0.900947
     10          6           0       -5.117120    2.142522    0.489898
     11          6           0       -3.632578    2.019524    0.790325
     12          8           0       -3.190266    1.753931    1.940863
     13          8           0       -2.812628    2.158983   -0.281194
     14          6           0       -2.482453   -2.893217    4.067014
     15          6           0       -1.076144   -2.510991    4.579029
     16          6           0       -0.255377   -1.758295    3.563679
     17          6           0       -0.416062   -1.529542    2.206092
     18          7           0        0.926959   -1.076635    3.902179
     19          6           0        1.432305   -0.462294    2.782587
     20          7           0        0.636955   -0.726759    1.736278
     21          6           0        4.174753   -4.708059   -0.492217
     22          6           0        4.803453   -3.491408   -1.202750
     23          6           0        3.909086   -2.281757   -1.171052
     24          6           0        2.794973   -1.967360   -0.408095
     25          7           0        4.099430   -1.165545   -2.003398
     26          6           0        3.123098   -0.237335   -1.737258
     27          7           0        2.320762   -0.700848   -0.772642
     28          1           0       -5.539412   -3.231307   -3.069115
     29          1           0       -4.680189   -3.007120   -1.530994
     30          1           0       -3.990666   -4.045565   -2.796292
     31          1           0       -4.429770   -0.986623   -3.035613
     32          1           0       -3.740677   -1.995872   -4.299148
     33          1           0       -2.476416    0.252155   -1.439864
     34          1           0       -1.406270   -3.375501   -3.328749
     35          1           0        0.659648   -2.518645   -2.066064
     36          1           0       -4.302154   -0.602980    0.390426
     37          1           0       -5.451875   -0.283051   -0.929711
     38          1           0       -5.937082   -1.291295    0.449625
     39          1           0       -6.937767    0.986040    0.701459
     40          1           0       -5.751279    0.706816    1.982950
     41          1           0       -5.252543    2.353268   -0.576029
     42          1           0       -5.518438    2.988141    1.064217
     43          1           0       -3.055768   -2.000708    3.790525
     44          1           0       -3.035304   -3.427187    4.847814
     45          1           0       -2.422040   -3.551311    3.190886
     46          1           0       -1.181947   -1.892935    5.483095
     47          1           0       -0.541476   -3.422711    4.886426
     48          1           0       -1.212812   -1.850987    1.556548
     49          1           0        1.324265   -1.018470    4.831416
     50          1           0        2.299517    0.179393    2.749189
     51          1           0        3.983490   -4.495228    0.566649
     52          1           0        3.226856   -4.996376   -0.962494
     53          1           0        4.852279   -5.567657   -0.539895
     54          1           0        5.027174   -3.755886   -2.246999
     55          1           0        5.767841   -3.254040   -0.729338
     56          1           0        2.316362   -2.542445    0.366051
     57          1           0        4.831802   -1.066741   -2.695243
     58          1           0        3.004632    0.714614   -2.226429
     59          8           0       -0.642709    1.463762    0.548913
     60          1           0       -0.906910    1.328547    1.484146
     61          1           0       -1.758468    1.886447    0.011931
     62          6           0        3.636741    2.717466    0.994733
     63          8           0        3.009421    1.829329    1.632690
     64          7           0        2.988306    3.689000    0.266122
     65          6           0        1.531700    3.793925    0.205026
     66          6           0        0.924030    3.124027   -1.035420
     67          8           0        1.300539    1.958762   -1.397844
     68          7           0       -0.042424    3.814321   -1.679765
     69          1           0        1.108718    3.257533    1.061499
     70          1           0        1.236537    4.848105    0.270745
     71          1           0        3.543070    4.365254   -0.244281
     72          1           0       -0.313942    4.719574   -1.310199
     73          6           0       -0.871308    3.252990   -2.762069
     74          1           0       -0.880510    3.933584   -3.620495
     75          1           0       -0.442102    2.295168   -3.061737
     76          1           0       -1.891752    3.090575   -2.397586
     77          6           0        5.155508    2.792226    1.005057
     78          1           0        5.495483    3.028783    2.020075
     79          1           0        5.565128    1.810805    0.744426
     80          1           0        5.558340    3.543561    0.317502
     81         29           0        0.676375    0.230486   -0.105239
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0975256      0.0704340      0.0645584
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5156.7691843087 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33955 LenP2D=  123305.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000367   -0.000141   -0.000102 Ang=   0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47956661     A.U. after   16 cycles
            NFock= 16  Conv=0.16D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33955 LenP2D=  123305.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000021230    0.000021524   -0.000025876
      3        6          -0.000035196   -0.000004654   -0.000014878
      4        6           0.000015634   -0.000001799   -0.000025396
      5        7           0.000022202   -0.000020340    0.000007228
      6        6           0.000004631   -0.000004494    0.000018611
      7        7           0.000027801    0.000013723   -0.000044395
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000005087   -0.000055977   -0.000030703
     10        6          -0.000069206    0.000147307    0.000014573
     11        6           0.000072038   -0.000038644    0.000013517
     12        8           0.000044544    0.000018810   -0.000023300
     13        8          -0.000304372   -0.000063815    0.000024487
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000007821    0.000006156   -0.000001316
     16        6          -0.000013351   -0.000001779    0.000029966
     17        6          -0.000005608    0.000034626   -0.000028678
     18        7           0.000008712   -0.000002305   -0.000013578
     19        6           0.000023189    0.000046322    0.000028597
     20        7           0.000002385    0.000009151    0.000032256
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000004712   -0.000015667    0.000005371
     23        6           0.000000469   -0.000024896    0.000026675
     24        6          -0.000001532   -0.000019346   -0.000077746
     25        7           0.000021136    0.000078769    0.000036826
     26        6          -0.000040067   -0.000020950   -0.000060731
     27        7           0.000004117    0.000001000    0.000118717
     28        1          -0.000000276   -0.000016774   -0.000000916
     29        1           0.000005166   -0.000000788    0.000005921
     30        1           0.000005063   -0.000019471   -0.000009321
     31        1          -0.000002971   -0.000015739    0.000015748
     32        1           0.000010869    0.000018208    0.000009118
     33        1           0.000003386   -0.000001149    0.000013264
     34        1          -0.000002246   -0.000002980    0.000007920
     35        1          -0.000007485    0.000000213   -0.000006374
     36        1           0.000005890    0.000000912   -0.000008223
     37        1          -0.000001166   -0.000001692    0.000007741
     38        1           0.000010137    0.000007238    0.000009209
     39        1           0.000002825    0.000007889   -0.000001877
     40        1          -0.000003695    0.000007121    0.000008786
     41        1           0.000005895   -0.000019504    0.000003162
     42        1           0.000010826   -0.000045755    0.000009882
     43        1          -0.000008205    0.000000957    0.000001362
     44        1          -0.000004204   -0.000000881   -0.000004616
     45        1          -0.000006372   -0.000003953   -0.000001712
     46        1          -0.000000927   -0.000003984   -0.000003845
     47        1           0.000007207   -0.000004035   -0.000000413
     48        1           0.000000466   -0.000009317    0.000008098
     49        1          -0.000005919   -0.000014241   -0.000010819
     50        1           0.000006021   -0.000004829   -0.000022632
     51        1          -0.000000437    0.000003631    0.000000401
     52        1          -0.000000197   -0.000004184   -0.000000571
     53        1           0.000002886   -0.000003484   -0.000002660
     54        1           0.000005180   -0.000006934   -0.000002826
     55        1          -0.000004232    0.000005857   -0.000010571
     56        1          -0.000000696    0.000004228    0.000010173
     57        1          -0.000003445   -0.000008550    0.000000224
     58        1           0.000011290    0.000004757   -0.000002281
     59        8           0.000298146   -0.000022253    0.000101890
     60        1          -0.000175984    0.000023542    0.000001334
     61        1           0.000122866    0.000020374   -0.000059705
     62        6          -0.000036927   -0.000136952    0.000007057
     63        8           0.000058305    0.000010398   -0.000013018
     64        7           0.000006683    0.000089792   -0.000014188
     65        6           0.000007755    0.000022540    0.000009633
     66        6          -0.000106723   -0.000062435   -0.000023416
     67        8           0.000155499   -0.000049420    0.000087925
     68        7           0.000083552    0.000020553   -0.000081777
     69        1           0.000014844   -0.000012645   -0.000021764
     70        1           0.000002761   -0.000007548    0.000009185
     71        1           0.000004476   -0.000003092   -0.000007806
     72        1          -0.000009042   -0.000016850    0.000021650
     73        6          -0.000032100    0.000044236    0.000059357
     74        1          -0.000010061   -0.000011135   -0.000019700
     75        1           0.000016175   -0.000017474   -0.000000855
     76        1           0.000003662   -0.000006566   -0.000002587
     77        6           0.000008010    0.000021176   -0.000000071
     78        1          -0.000007356   -0.000002579   -0.000003043
     79        1          -0.000000854   -0.000003669   -0.000001128
     80        1           0.000003586   -0.000001645   -0.000003435
     81       29          -0.000235840    0.000074239   -0.000096686
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000304372 RMS     0.000046525

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000274663 RMS     0.000023838
 Search for a local minimum.
 Step number  28 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28
 DE= -3.76D-06 DEPred=-3.61D-06 R= 1.04D+00
 TightC=F SS=  1.41D+00  RLast= 3.62D-02 DXNew= 3.0321D+00 1.0846D-01
 Trust test= 1.04D+00 RLast= 3.62D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00105   0.00208   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00240   0.00349   0.00427   0.00459   0.00491
     Eigenvalues ---    0.00528   0.00545   0.00662   0.00722   0.00779
     Eigenvalues ---    0.00787   0.00899   0.01038   0.01272   0.01325
     Eigenvalues ---    0.01359   0.01406   0.01425   0.01462   0.01532
     Eigenvalues ---    0.01609   0.01709   0.01726   0.01800   0.01831
     Eigenvalues ---    0.01834   0.01875   0.01955   0.02020   0.02073
     Eigenvalues ---    0.02191   0.02209   0.02239   0.02270   0.02287
     Eigenvalues ---    0.02301   0.02462   0.02569   0.02708   0.02950
     Eigenvalues ---    0.03319   0.03458   0.03600   0.03656   0.03822
     Eigenvalues ---    0.03975   0.04035   0.04113   0.04314   0.04555
     Eigenvalues ---    0.04704   0.04919   0.05111   0.05287   0.05336
     Eigenvalues ---    0.05373   0.05378   0.05386   0.05400   0.05422
     Eigenvalues ---    0.05471   0.05489   0.05514   0.05517   0.05541
     Eigenvalues ---    0.05684   0.05927   0.06365   0.06868   0.07043
     Eigenvalues ---    0.07071   0.07383   0.07477   0.07541   0.07651
     Eigenvalues ---    0.07948   0.08321   0.08824   0.09075   0.09320
     Eigenvalues ---    0.09350   0.09492   0.09561   0.09816   0.10129
     Eigenvalues ---    0.10495   0.10603   0.11887   0.12239   0.12499
     Eigenvalues ---    0.12860   0.12951   0.13013   0.13394   0.13941
     Eigenvalues ---    0.14602   0.15865   0.15928   0.15949   0.15975
     Eigenvalues ---    0.15982   0.15988   0.15991   0.15996   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16006   0.16010   0.16012
     Eigenvalues ---    0.16026   0.16029   0.16052   0.16057   0.16252
     Eigenvalues ---    0.16452   0.16945   0.18530   0.19346   0.20223
     Eigenvalues ---    0.20950   0.21267   0.21956   0.22179   0.22208
     Eigenvalues ---    0.22351   0.22750   0.22999   0.23023   0.23428
     Eigenvalues ---    0.23511   0.23696   0.24383   0.24660   0.24738
     Eigenvalues ---    0.24967   0.25295   0.25367   0.25714   0.27323
     Eigenvalues ---    0.27762   0.28104   0.28128   0.28167   0.28201
     Eigenvalues ---    0.29541   0.30565   0.31425   0.31498   0.31679
     Eigenvalues ---    0.33088   0.33595   0.33629   0.33644   0.33687
     Eigenvalues ---    0.33694   0.33755   0.33764   0.33773   0.33846
     Eigenvalues ---    0.33861   0.33979   0.33981   0.34026   0.34041
     Eigenvalues ---    0.34049   0.34058   0.34079   0.34094   0.34102
     Eigenvalues ---    0.34127   0.34164   0.34171   0.34175   0.34221
     Eigenvalues ---    0.34230   0.34252   0.34260   0.34285   0.34404
     Eigenvalues ---    0.34603   0.35109   0.35322   0.35975   0.36307
     Eigenvalues ---    0.36316   0.36332   0.36348   0.36369   0.39077
     Eigenvalues ---    0.39333   0.39727   0.42396   0.42508   0.42691
     Eigenvalues ---    0.45107   0.45162   0.45296   0.45493   0.45595
     Eigenvalues ---    0.45607   0.45699   0.45702   0.48739   0.48962
     Eigenvalues ---    0.49013   0.49256   0.49669   0.54836   0.54993
     Eigenvalues ---    0.55206   0.55692   0.55771   0.71387   0.71913
     Eigenvalues ---    0.747501000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-6.56412748D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.28605   -0.09566   -0.34272    0.04485    0.10747
 Iteration  1 RMS(Cart)=  0.00334606 RMS(Int)=  0.00000516
 Iteration  2 RMS(Cart)=  0.00000813 RMS(Int)=  0.00000173
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000173
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00003   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977  -0.00004   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00000   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00001   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733  -0.00001   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473  -0.00003   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00000   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00000   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519  -0.00001   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231  -0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93402   0.00001   0.00008   0.00004   0.00012   2.93414
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07057  -0.00001   0.00000  -0.00001  -0.00001   2.07056
    R4        2.07575  -0.00001  -0.00001  -0.00003  -0.00004   2.07571
    R5        2.84170   0.00000   0.00003   0.00001   0.00004   2.84174
    R6        2.06973   0.00001   0.00000   0.00002   0.00002   2.06975
    R7        2.07907   0.00001   0.00000   0.00001   0.00000   2.07907
    R8        2.62256   0.00001   0.00008   0.00001   0.00009   2.62264
    R9        2.65266   0.00001  -0.00003   0.00002  -0.00001   2.65265
   R10        2.65546   0.00000   0.00000   0.00003   0.00003   2.65548
   R11        2.03835  -0.00001  -0.00004  -0.00001  -0.00005   2.03830
   R12        2.59840  -0.00001   0.00003  -0.00005  -0.00002   2.59838
   R13        1.91204   0.00000   0.00000   0.00001   0.00001   1.91205
   R14        2.53267   0.00000  -0.00005   0.00001  -0.00004   2.53264
   R15        2.03589  -0.00001   0.00000  -0.00002  -0.00001   2.03587
   R16        4.15381  -0.00005   0.00152  -0.00141   0.00011   4.15392
   R17        2.91811   0.00002  -0.00002   0.00000  -0.00002   2.91809
   R18        2.07367   0.00001  -0.00002   0.00002   0.00000   2.07368
   R19        2.07654   0.00001  -0.00001   0.00001   0.00000   2.07654
   R20        2.07490   0.00000   0.00000   0.00000   0.00001   2.07490
   R21        2.93145  -0.00004   0.00013  -0.00011   0.00003   2.93148
   R22        2.07610   0.00000  -0.00001   0.00000  -0.00001   2.07609
   R23        2.07340  -0.00001  -0.00001  -0.00001  -0.00001   2.07339
   R24        2.87167   0.00004  -0.00011   0.00010  -0.00001   2.87166
   R25        2.06919   0.00001  -0.00002   0.00002  -0.00001   2.06918
   R26        2.07523   0.00001  -0.00002   0.00001  -0.00001   2.07522
   R27        2.38279   0.00002  -0.00003   0.00003  -0.00001   2.38278
   R28        2.56329  -0.00002   0.00011  -0.00010   0.00001   2.56330
   R29        4.47321  -0.00004  -0.00227   0.00045  -0.00182   4.47139
   R30        2.13083   0.00027  -0.00034   0.00069   0.00035   2.13118
   R31        2.91898  -0.00001   0.00002  -0.00002   0.00000   2.91898
   R32        2.07156   0.00000  -0.00001   0.00001   0.00000   2.07156
   R33        2.07045   0.00000   0.00000   0.00001   0.00000   2.07046
   R34        2.07383   0.00000   0.00000  -0.00001  -0.00001   2.07382
   R35        2.84788   0.00000   0.00001   0.00000   0.00001   2.84788
   R36        2.07915   0.00000  -0.00001   0.00001   0.00000   2.07915
   R37        2.08007   0.00000   0.00000   0.00000   0.00000   2.08007
   R38        2.61929  -0.00001   0.00005   0.00000   0.00005   2.61934
   R39        2.65717   0.00001  -0.00010   0.00003  -0.00007   2.65710
   R40        2.65507   0.00002   0.00002   0.00003   0.00005   2.65512
   R41        2.03534   0.00000   0.00000   0.00001   0.00001   2.03534
   R42        2.59538  -0.00001  -0.00002  -0.00003  -0.00005   2.59534
   R43        1.91294   0.00000   0.00000   0.00001   0.00001   1.91295
   R44        2.53342   0.00002   0.00004   0.00003   0.00006   2.53349
   R45        2.03962   0.00001   0.00000   0.00004   0.00004   2.03966
   R46        3.92274   0.00003   0.00007  -0.00020  -0.00013   3.92262
   R47        2.91555   0.00001   0.00009  -0.00001   0.00008   2.91563
   R48        2.07274   0.00000  -0.00001   0.00000   0.00000   2.07274
   R49        2.07250   0.00000  -0.00003   0.00001  -0.00002   2.07248
   R50        2.07028   0.00000   0.00000   0.00000   0.00000   2.07028
   R51        2.84349   0.00000   0.00000   0.00002   0.00002   2.84351
   R52        2.07909   0.00000   0.00000  -0.00001  -0.00001   2.07908
   R53        2.07913   0.00000  -0.00002   0.00001  -0.00001   2.07912
   R54        2.61998   0.00002   0.00006   0.00006   0.00012   2.62010
   R55        2.65569  -0.00004  -0.00011  -0.00005  -0.00016   2.65554
   R56        2.64685   0.00000  -0.00019   0.00003  -0.00016   2.64669
   R57        2.03450   0.00000   0.00001  -0.00001   0.00000   2.03450
   R58        2.59494   0.00004   0.00001   0.00003   0.00005   2.59498
   R59        1.91300   0.00000   0.00000   0.00000   0.00001   1.91300
   R60        2.52762  -0.00003   0.00014  -0.00004   0.00010   2.52773
   R61        2.03488  -0.00001  -0.00001  -0.00001  -0.00002   2.03486
   R62        3.78739   0.00002   0.00025   0.00014   0.00039   3.78778
   R63        1.85419   0.00005   0.00009   0.00006   0.00015   1.85434
   R64        2.47253   0.00013   0.00156  -0.00078   0.00077   2.47330
   R65        3.62949  -0.00004   0.00019  -0.00016   0.00002   3.62951
   R66        2.38233   0.00002   0.00000   0.00001   0.00001   2.38235
   R67        2.60153  -0.00009   0.00000  -0.00007  -0.00007   2.60146
   R68        2.87360   0.00000  -0.00002   0.00003   0.00000   2.87360
   R69        6.27315   0.00007  -0.00019   0.00815   0.00796   6.28111
   R70        2.76213  -0.00001  -0.00003  -0.00004  -0.00007   2.76206
   R71        1.91376   0.00000   0.00000   0.00000   0.00001   1.91376
   R72        2.90104   0.00001   0.00002   0.00002   0.00004   2.90108
   R73        2.07025   0.00000  -0.00002  -0.00001  -0.00003   2.07021
   R74        2.07245   0.00000   0.00000   0.00001   0.00001   2.07245
   R75        2.41335   0.00008   0.00017   0.00004   0.00021   2.41355
   R76        2.55338  -0.00005  -0.00008  -0.00005  -0.00013   2.55325
   R77        4.24552   0.00012   0.00060   0.00101   0.00160   4.24712
   R78        1.91766   0.00000   0.00001   0.00000   0.00001   1.91768
   R79        2.78600   0.00004  -0.00003   0.00009   0.00006   2.78606
   R80        2.07025   0.00000   0.00000   0.00000   0.00000   2.07026
   R81        2.06270  -0.00001  -0.00001  -0.00001  -0.00002   2.06267
   R82        2.07055   0.00000   0.00000  -0.00001   0.00000   2.07055
   R83        2.07165   0.00000   0.00000   0.00000   0.00000   2.07165
   R84        2.06915   0.00000   0.00000  -0.00001   0.00000   2.06914
   R85        2.06967   0.00000   0.00000   0.00001   0.00000   2.06967
    A1        1.92463  -0.00002  -0.00004  -0.00005  -0.00009   1.92454
    A2        1.93301   0.00000  -0.00004   0.00000  -0.00004   1.93296
    A3        1.95085  -0.00002  -0.00003  -0.00009  -0.00012   1.95074
    A4        1.88901   0.00001   0.00003   0.00003   0.00006   1.88908
    A5        1.87760   0.00002   0.00005   0.00013   0.00018   1.87778
    A6        1.88663   0.00000   0.00003  -0.00001   0.00002   1.88665
    A7        1.98169   0.00004   0.00012   0.00010   0.00021   1.98190
    A8        1.90720  -0.00001  -0.00003   0.00003   0.00000   1.90721
    A9        1.90865  -0.00001  -0.00005  -0.00010  -0.00015   1.90850
   A10        1.88359  -0.00001   0.00000   0.00010   0.00010   1.88370
   A11        1.92156  -0.00002  -0.00005  -0.00012  -0.00016   1.92139
   A12        1.85682   0.00001   0.00001  -0.00002  -0.00001   1.85680
   A13        2.30758   0.00003  -0.00002   0.00012   0.00011   2.30769
   A14        2.14478  -0.00002   0.00002  -0.00009  -0.00007   2.14471
   A15        1.83059  -0.00001  -0.00001  -0.00003  -0.00004   1.83056
   A16        1.91804   0.00000  -0.00002   0.00000  -0.00002   1.91802
   A17        2.24112   0.00000   0.00002  -0.00005  -0.00003   2.24109
   A18        2.12402   0.00001   0.00000   0.00005   0.00005   2.12407
   A19        1.89541   0.00000   0.00000   0.00005   0.00004   1.89546
   A20        2.19141  -0.00001   0.00001  -0.00004  -0.00003   2.19138
   A21        2.19636   0.00000  -0.00001  -0.00001  -0.00002   2.19634
   A22        1.92319   0.00000   0.00002  -0.00002  -0.00001   1.92318
   A23        2.16127   0.00000   0.00005   0.00003   0.00008   2.16134
   A24        2.19873   0.00000  -0.00006   0.00000  -0.00007   2.19866
   A25        1.85753   0.00000   0.00001   0.00001   0.00002   1.85755
   A26        2.23212   0.00000  -0.00029  -0.00004  -0.00033   2.23179
   A27        2.18870  -0.00001   0.00031  -0.00004   0.00027   2.18897
   A28        1.94010  -0.00001   0.00004  -0.00005  -0.00001   1.94008
   A29        1.93534   0.00000  -0.00006   0.00003  -0.00003   1.93530
   A30        1.93077   0.00002   0.00003   0.00006   0.00009   1.93086
   A31        1.88936   0.00000   0.00001  -0.00001   0.00000   1.88936
   A32        1.88316  -0.00001  -0.00002  -0.00003  -0.00006   1.88310
   A33        1.88313  -0.00001   0.00001   0.00000   0.00001   1.88314
   A34        1.97235  -0.00004  -0.00007  -0.00009  -0.00016   1.97218
   A35        1.91435   0.00001   0.00002   0.00001   0.00002   1.91437
   A36        1.91287   0.00001   0.00007  -0.00002   0.00006   1.91293
   A37        1.89432   0.00002  -0.00006   0.00005   0.00000   1.89431
   A38        1.89437   0.00002   0.00000   0.00006   0.00007   1.89444
   A39        1.87283  -0.00001   0.00004  -0.00001   0.00003   1.87285
   A40        1.93034   0.00000  -0.00011   0.00002  -0.00009   1.93026
   A41        1.93784   0.00000  -0.00006   0.00000  -0.00006   1.93778
   A42        1.90456   0.00003  -0.00002   0.00014   0.00012   1.90468
   A43        1.90589  -0.00001   0.00002  -0.00008  -0.00006   1.90583
   A44        1.89225  -0.00002   0.00009  -0.00001   0.00008   1.89233
   A45        1.89200  -0.00002   0.00009  -0.00008   0.00001   1.89200
   A46        2.14139  -0.00002   0.00013  -0.00005   0.00008   2.14146
   A47        2.01091  -0.00001  -0.00009   0.00001  -0.00007   2.01083
   A48        2.12988   0.00003  -0.00004   0.00004  -0.00001   2.12987
   A49        1.77233   0.00003   0.00027  -0.00016   0.00011   1.77244
   A50        1.91232  -0.00002  -0.00006   0.00003  -0.00003   1.91229
   A51        1.93723   0.00001  -0.00001   0.00003   0.00002   1.93725
   A52        1.92173   0.00000  -0.00001  -0.00003  -0.00003   1.92170
   A53        1.94218   0.00001  -0.00002   0.00005   0.00003   1.94221
   A54        1.88877  -0.00001   0.00004  -0.00004  -0.00001   1.88876
   A55        1.89195  -0.00001   0.00002  -0.00002   0.00000   1.89195
   A56        1.88017   0.00000  -0.00002   0.00001  -0.00001   1.88016
   A57        1.97807   0.00001  -0.00002   0.00008   0.00006   1.97813
   A58        1.90057   0.00000   0.00003   0.00001   0.00004   1.90060
   A59        1.90694   0.00000  -0.00004   0.00001  -0.00003   1.90691
   A60        1.90225   0.00000   0.00004   0.00000   0.00004   1.90229
   A61        1.91485  -0.00001   0.00000  -0.00010  -0.00010   1.91475
   A62        1.85722   0.00000  -0.00001   0.00000  -0.00002   1.85721
   A63        2.31745   0.00002  -0.00016   0.00009  -0.00006   2.31739
   A64        2.13872  -0.00003   0.00017  -0.00014   0.00003   2.13875
   A65        1.82684   0.00001  -0.00001   0.00005   0.00004   1.82688
   A66        1.91233   0.00000  -0.00001  -0.00004  -0.00005   1.91227
   A67        2.24873   0.00001   0.00002   0.00005   0.00007   2.24880
   A68        2.12151  -0.00001   0.00000  -0.00002  -0.00002   2.12149
   A69        1.90709   0.00000   0.00007  -0.00004   0.00003   1.90712
   A70        2.18813   0.00000   0.00001   0.00003   0.00004   2.18817
   A71        2.18731   0.00000  -0.00007  -0.00001  -0.00007   2.18724
   A72        1.90677   0.00001  -0.00003   0.00003   0.00000   1.90677
   A73        2.19790  -0.00002   0.00004  -0.00015  -0.00011   2.19779
   A74        2.17707   0.00001   0.00003   0.00008   0.00011   2.17718
   A75        1.87169  -0.00001   0.00000   0.00000  -0.00001   1.87169
   A76        2.18262   0.00002   0.00014   0.00002   0.00016   2.18278
   A77        2.20202   0.00000  -0.00019   0.00015  -0.00004   2.20198
   A78        1.94188   0.00001   0.00001   0.00002   0.00004   1.94192
   A79        1.94124   0.00000  -0.00011   0.00001  -0.00009   1.94114
   A80        1.92484  -0.00001   0.00000  -0.00003  -0.00003   1.92481
   A81        1.89046   0.00000   0.00006  -0.00001   0.00004   1.89051
   A82        1.87769   0.00000  -0.00002  -0.00001  -0.00004   1.87765
   A83        1.88555   0.00001   0.00007   0.00002   0.00009   1.88564
   A84        1.96280   0.00002  -0.00011   0.00016   0.00004   1.96284
   A85        1.90753   0.00000  -0.00003   0.00000  -0.00002   1.90751
   A86        1.90620  -0.00001  -0.00001  -0.00006  -0.00007   1.90613
   A87        1.91146  -0.00001   0.00006  -0.00003   0.00004   1.91149
   A88        1.91611  -0.00001   0.00010  -0.00007   0.00002   1.91613
   A89        1.85670   0.00000  -0.00001  -0.00001  -0.00001   1.85669
   A90        2.30706   0.00002  -0.00029   0.00017  -0.00012   2.30694
   A91        2.14783  -0.00003   0.00030  -0.00018   0.00012   2.14795
   A92        1.82829   0.00000  -0.00001   0.00001   0.00000   1.82829
   A93        1.91122  -0.00001   0.00003   0.00000   0.00002   1.91125
   A94        2.25467   0.00000  -0.00008  -0.00002  -0.00010   2.25457
   A95        2.11723   0.00001   0.00005   0.00002   0.00007   2.11730
   A96        1.90265   0.00000   0.00005  -0.00002   0.00002   1.90268
   A97        2.18988   0.00001  -0.00003   0.00003   0.00001   2.18989
   A98        2.19059  -0.00001  -0.00002  -0.00001  -0.00003   2.19056
   A99        1.90924   0.00000  -0.00008   0.00005  -0.00003   1.90921
   A100       2.19907  -0.00001   0.00004  -0.00003   0.00002   2.19909
   A101       2.17484   0.00001   0.00003  -0.00002   0.00001   2.17485
   A102       1.87335   0.00001   0.00002  -0.00003  -0.00001   1.87334
   A103       2.22850  -0.00001   0.00094   0.00010   0.00103   2.22953
   A104       2.17886   0.00001  -0.00083  -0.00001  -0.00084   2.17802
   A105       1.77837  -0.00008  -0.00083   0.00003  -0.00080   1.77757
   A106       2.00543   0.00000  -0.00137  -0.00022  -0.00158   2.00385
   A107       2.28277   0.00007   0.00080   0.00063   0.00144   2.28421
   A108       2.00300   0.00009   0.00116  -0.00008   0.00107   2.00407
   A109       2.13012  -0.00001   0.00000   0.00008   0.00009   2.13021
   A110       2.12727  -0.00002   0.00000  -0.00009  -0.00009   2.12717
   A111       2.02565   0.00003   0.00000   0.00000   0.00000   2.02566
   A112       2.00876   0.00003   0.00030  -0.00062  -0.00032   2.00844
   A113       2.14382   0.00001   0.00001   0.00008   0.00010   2.14391
   A114       2.07142  -0.00001  -0.00002  -0.00005  -0.00007   2.07134
   A115       2.06792   0.00000   0.00001  -0.00003  -0.00002   2.06790
   A116       1.97895   0.00001   0.00009  -0.00002   0.00007   1.97902
   A117       1.89330  -0.00002   0.00002  -0.00007  -0.00005   1.89324
   A118       1.91209   0.00000  -0.00005  -0.00004  -0.00009   1.91200
   A119       1.83923   0.00002   0.00009   0.00027   0.00035   1.83958
   A120       1.94050  -0.00001  -0.00013  -0.00006  -0.00019   1.94031
   A121       1.89640   0.00000   0.00000  -0.00007  -0.00008   1.89632
   A122       2.10687   0.00000   0.00014  -0.00004   0.00010   2.10697
   A123       2.03255   0.00000  -0.00008  -0.00002  -0.00009   2.03246
   A124       2.14324   0.00000  -0.00004   0.00005   0.00001   2.14325
   A125       2.04511  -0.00005  -0.00109  -0.00021  -0.00130   2.04381
   A126       2.06399   0.00002  -0.00002   0.00009   0.00007   2.06406
   A127       2.16241  -0.00001   0.00013  -0.00002   0.00011   2.16252
   A128       2.04494  -0.00002  -0.00012  -0.00007  -0.00018   2.04475
   A129       1.92135  -0.00002  -0.00015  -0.00005  -0.00020   1.92115
   A130       1.89081  -0.00001   0.00010  -0.00005   0.00005   1.89086
   A131       1.91330   0.00000   0.00008  -0.00002   0.00006   1.91336
   A132       1.91063   0.00001  -0.00001   0.00006   0.00004   1.91067
   A133       1.92295   0.00000  -0.00016  -0.00003  -0.00019   1.92276
   A134       1.90442   0.00002   0.00016   0.00009   0.00025   1.90467
   A135       1.90354  -0.00001  -0.00007  -0.00004  -0.00011   1.90343
   A136       1.90494   0.00000   0.00009  -0.00001   0.00007   1.90501
   A137       1.97885   0.00001   0.00000   0.00005   0.00004   1.97889
   A138       1.87317   0.00000  -0.00003   0.00001  -0.00002   1.87314
   A139       1.89563   0.00000  -0.00004   0.00000  -0.00004   1.89560
   A140       1.90483   0.00000   0.00005   0.00000   0.00005   1.90488
   A141       1.88887  -0.00003  -0.00004   0.00134   0.00130   1.89016
   A142       1.61065  -0.00001  -0.00009   0.00005  -0.00004   1.61061
   A143       1.70491  -0.00003  -0.00006   0.00004  -0.00002   1.70489
   A144       1.76406   0.00004  -0.00019   0.00067   0.00049   1.76455
   A145       1.66766  -0.00001  -0.00078  -0.00025  -0.00102   1.66664
   A146       1.55171   0.00004   0.00054   0.00018   0.00072   1.55243
   A147       1.33975   0.00001   0.00030  -0.00084  -0.00053   1.33922
   A148       1.39135   0.00001  -0.00035  -0.00030  -0.00064   1.39071
   A149       1.50869  -0.00004   0.00047  -0.00053  -0.00005   1.50864
   A150       1.56590   0.00003   0.00048   0.00012   0.00060   1.56650
   A151       1.46339   0.00004  -0.00013   0.00016   0.00003   1.46342
   A152       1.30306  -0.00003  -0.00006  -0.00122  -0.00128   1.30178
   A153       3.15291  -0.00002  -0.00030  -0.00025  -0.00055   3.15236
   A154       3.22862  -0.00002   0.00026   0.00050   0.00076   3.22938
   A155       3.65293   0.00001  -0.00023   0.00201   0.00178   3.65471
   A156       3.31556  -0.00004  -0.00015   0.00009  -0.00006   3.31550
   A157       3.33255   0.00007   0.00049   0.00010   0.00059   3.33314
   A158       3.00721   0.00000  -0.00047  -0.00023  -0.00071   3.00650
   A159       3.08183   0.00006   0.00038   0.00065   0.00103   3.08286
   A160       3.28102   0.00000  -0.00030   0.00026  -0.00004   3.28098
    D1        3.12069   0.00000  -0.00016   0.00035   0.00019   3.12089
    D2        1.01709  -0.00001  -0.00022   0.00013  -0.00008   1.01700
    D3       -1.00893   0.00000  -0.00018   0.00019   0.00002  -1.00891
    D4        1.03017   0.00000  -0.00015   0.00035   0.00020   1.03037
    D5       -1.07344  -0.00001  -0.00020   0.00013  -0.00007  -1.07351
    D6       -3.09945   0.00000  -0.00016   0.00019   0.00003  -3.09943
    D7       -1.07472   0.00001  -0.00014   0.00043   0.00029  -1.07443
    D8        3.10486   0.00000  -0.00020   0.00021   0.00001   3.10487
    D9        1.07885   0.00000  -0.00016   0.00027   0.00011   1.07896
   D10       -1.95957   0.00001   0.00118   0.00239   0.00357  -1.95601
   D11        1.15487   0.00002   0.00132   0.00245   0.00378   1.15865
   D12        0.15731   0.00002   0.00122   0.00257   0.00378   0.16109
   D13       -3.01143   0.00002   0.00136   0.00263   0.00399  -3.00744
   D14        2.17712   0.00001   0.00120   0.00254   0.00374   2.18086
   D15       -0.99161   0.00002   0.00134   0.00261   0.00395  -0.98766
   D16        3.11498  -0.00001   0.00009  -0.00002   0.00007   3.11505
   D17       -0.02981   0.00000  -0.00018  -0.00037  -0.00055  -0.03036
   D18       -0.00303  -0.00001  -0.00004  -0.00007  -0.00011  -0.00314
   D19        3.13536   0.00000  -0.00030  -0.00042  -0.00073   3.13464
   D20       -3.12015   0.00000   0.00004  -0.00005   0.00000  -3.12015
   D21        0.02326   0.00000   0.00006   0.00015   0.00022   0.02348
   D22        0.00064   0.00001   0.00015   0.00000   0.00016   0.00080
   D23       -3.13913   0.00001   0.00017   0.00021   0.00038  -3.13875
   D24        0.00433   0.00001  -0.00010   0.00012   0.00002   0.00435
   D25       -3.03525   0.00002  -0.00050   0.00084   0.00034  -3.03491
   D26       -3.13431   0.00000   0.00015   0.00044   0.00059  -3.13373
   D27        0.10929   0.00001  -0.00025   0.00116   0.00091   0.11020
   D28        0.00209   0.00000  -0.00023   0.00007  -0.00016   0.00193
   D29       -3.13909  -0.00001  -0.00020  -0.00004  -0.00023  -3.13932
   D30       -3.14133   0.00000  -0.00024  -0.00013  -0.00038   3.14148
   D31        0.00068  -0.00001  -0.00021  -0.00024  -0.00045   0.00023
   D32       -0.00389  -0.00001   0.00020  -0.00011   0.00009  -0.00380
   D33        3.03895  -0.00001   0.00054  -0.00081  -0.00027   3.03868
   D34        3.13728   0.00000   0.00017   0.00000   0.00016   3.13744
   D35       -0.10307   0.00000   0.00051  -0.00070  -0.00019  -0.10326
   D36        1.66968   0.00003  -0.00111  -0.00232  -0.00343   1.66625
   D37       -2.92743   0.00000  -0.00195  -0.00246  -0.00442  -2.93185
   D38        0.07473   0.00000  -0.00165  -0.00272  -0.00438   0.07035
   D39       -1.41215  -0.00004  -0.00149  -0.00297  -0.00446  -1.41661
   D40       -1.35179   0.00003  -0.00155  -0.00148  -0.00303  -1.35482
   D41        0.33428   0.00001  -0.00240  -0.00162  -0.00402   0.33027
   D42       -2.94674   0.00000  -0.00210  -0.00188  -0.00397  -2.95071
   D43        1.84956  -0.00004  -0.00193  -0.00213  -0.00406   1.84550
   D44        1.08699   0.00000   0.00049   0.00006   0.00055   1.08755
   D45       -3.08005   0.00000   0.00038   0.00008   0.00046  -3.07959
   D46       -1.02817   0.00000   0.00048   0.00006   0.00054  -1.02764
   D47       -1.01570   0.00000   0.00050   0.00009   0.00058  -1.01512
   D48        1.10045   0.00000   0.00039   0.00010   0.00049   1.10094
   D49       -3.13087   0.00000   0.00049   0.00008   0.00057  -3.13030
   D50       -3.10437   0.00000   0.00050   0.00003   0.00053  -3.10384
   D51       -0.98822   0.00000   0.00040   0.00004   0.00044  -0.98778
   D52        1.06365   0.00000   0.00050   0.00002   0.00052   1.06417
   D53       -1.04732   0.00000   0.00014   0.00019   0.00033  -1.04699
   D54        1.07139   0.00000   0.00006   0.00011   0.00016   1.07155
   D55       -3.12742   0.00000   0.00011   0.00010   0.00021  -3.12721
   D56        3.10842   0.00001   0.00021   0.00020   0.00041   3.10883
   D57       -1.05606   0.00000   0.00012   0.00012   0.00024  -1.05582
   D58        1.02832   0.00000   0.00018   0.00011   0.00029   1.02861
   D59        1.07829   0.00000   0.00019   0.00015   0.00034   1.07863
   D60       -3.08619  -0.00001   0.00010   0.00007   0.00017  -3.08602
   D61       -1.00181  -0.00001   0.00016   0.00006   0.00022  -1.00159
   D62       -0.98090   0.00000  -0.00017  -0.00038  -0.00055  -0.98146
   D63        2.11322  -0.00002  -0.00026  -0.00043  -0.00070   2.11252
   D64       -3.11839   0.00000  -0.00004  -0.00035  -0.00038  -3.11877
   D65       -0.02427  -0.00002  -0.00013  -0.00039  -0.00053  -0.02480
   D66        1.10663   0.00003  -0.00020  -0.00020  -0.00041   1.10622
   D67       -2.08244   0.00002  -0.00030  -0.00025  -0.00055  -2.08299
   D68        2.95757  -0.00005   0.00001  -0.00077  -0.00077   2.95681
   D69       -0.13335  -0.00003   0.00011  -0.00072  -0.00061  -0.13396
   D70       -2.98160   0.00002  -0.00076   0.00059  -0.00018  -2.98178
   D71        0.11286   0.00000  -0.00085   0.00054  -0.00032   0.11255
   D72        0.05864   0.00001   0.00122   0.00039   0.00161   0.06025
   D73       -0.07843  -0.00001   0.00143  -0.00035   0.00108  -0.07735
   D74        2.26449  -0.00007  -0.00165  -0.00014  -0.00179   2.26270
   D75       -1.04040   0.00000   0.00007  -0.00017  -0.00010  -1.04050
   D76        1.07988   0.00000   0.00013  -0.00010   0.00003   1.07990
   D77        3.10172   0.00000   0.00011  -0.00010   0.00001   3.10173
   D78       -3.13145   0.00000   0.00004  -0.00011  -0.00008  -3.13152
   D79       -1.01117   0.00000   0.00010  -0.00005   0.00005  -1.01112
   D80        1.01068   0.00000   0.00007  -0.00005   0.00003   1.01070
   D81        1.06826   0.00000   0.00007  -0.00014  -0.00006   1.06820
   D82       -3.09465   0.00000   0.00014  -0.00008   0.00006  -3.09459
   D83       -1.07280   0.00000   0.00011  -0.00007   0.00004  -1.07276
   D84       -0.21508   0.00000  -0.00069  -0.00007  -0.00077  -0.21584
   D85        2.90357   0.00000  -0.00051   0.00011  -0.00040   2.90317
   D86       -2.33441   0.00000  -0.00074  -0.00014  -0.00088  -2.33530
   D87        0.78423   0.00000  -0.00056   0.00005  -0.00051   0.78372
   D88        1.92160   0.00001  -0.00076  -0.00008  -0.00083   1.92077
   D89       -1.24294   0.00000  -0.00057   0.00011  -0.00047  -1.24341
   D90        3.11744   0.00000   0.00033  -0.00012   0.00020   3.11765
   D91        0.01397   0.00000   0.00015   0.00021   0.00036   0.01433
   D92       -0.00415   0.00000   0.00017  -0.00028  -0.00012  -0.00427
   D93       -3.10762   0.00001  -0.00002   0.00005   0.00003  -3.10759
   D94       -3.11581  -0.00001  -0.00036  -0.00004  -0.00040  -3.11621
   D95       -0.01142  -0.00001  -0.00001  -0.00041  -0.00041  -0.01184
   D96        0.00837  -0.00001  -0.00022   0.00011  -0.00012   0.00825
   D97        3.11276  -0.00001   0.00013  -0.00026  -0.00013   3.11263
   D98       -0.00158   0.00001  -0.00005   0.00036   0.00031  -0.00126
   D99       -2.90830   0.00001   0.00017  -0.00034  -0.00018  -2.90848
   D100       3.10517   0.00000   0.00012   0.00006   0.00018   3.10535
   D101       0.19845   0.00000   0.00034  -0.00065  -0.00031   0.19814
   D102      -0.00975   0.00001   0.00020   0.00012   0.00032  -0.00943
   D103       3.07611   0.00000   0.00091  -0.00048   0.00043   3.07654
   D104      -3.11416   0.00001  -0.00015   0.00048   0.00033  -3.11383
   D105      -0.02830   0.00000   0.00056  -0.00011   0.00045  -0.02786
   D106       0.00691  -0.00001  -0.00010  -0.00029  -0.00038   0.00652
   D107       2.91028  -0.00001  -0.00026   0.00041   0.00015   2.91043
   D108      -3.07977   0.00000  -0.00080   0.00031  -0.00049  -3.08026
   D109      -0.17640   0.00001  -0.00096   0.00100   0.00004  -0.17636
   D110      -0.44633   0.00000   0.00012   0.00080   0.00092  -0.44541
   D111      -2.09133   0.00002   0.00048   0.00067   0.00115  -2.09018
   D112       1.25939  -0.00002   0.00023   0.00094   0.00117   1.26056
   D113       2.82965   0.00000   0.00059   0.00104   0.00163   2.83127
   D114       2.97417   0.00000   0.00034  -0.00001   0.00033   2.97450
   D115       1.32918   0.00002   0.00070  -0.00015   0.00056   1.32973
   D116      -1.60329  -0.00002   0.00045   0.00012   0.00058  -1.60272
   D117      -0.03303   0.00000   0.00081   0.00022   0.00104  -0.03200
   D118      -1.06336   0.00000  -0.00011   0.00002  -0.00009  -1.06345
   D119       3.09306   0.00000  -0.00010  -0.00005  -0.00015   3.09292
   D120       1.06838   0.00000  -0.00006  -0.00001  -0.00008   1.06830
   D121       1.04595   0.00000  -0.00010   0.00003  -0.00007   1.04588
   D122      -1.08081   0.00000  -0.00009  -0.00004  -0.00013  -1.08094
   D123      -3.10549   0.00000  -0.00006  -0.00001  -0.00006  -3.10556
   D124       3.13760   0.00000  -0.00008   0.00004  -0.00004   3.13756
   D125       1.01084   0.00000  -0.00007  -0.00003  -0.00010   1.01074
   D126      -1.01384   0.00000  -0.00004   0.00001  -0.00003  -1.01388
   D127       0.27732   0.00001   0.00277   0.00075   0.00352   0.28084
   D128      -2.86884   0.00001   0.00278   0.00054   0.00332  -2.86552
   D129       2.40185   0.00001   0.00271   0.00083   0.00355   2.40539
   D130      -0.74432   0.00001   0.00272   0.00063   0.00335  -0.74097
   D131      -1.84881   0.00001   0.00280   0.00077   0.00356  -1.84524
   D132       1.28822   0.00001   0.00280   0.00057   0.00337   1.29159
   D133      -3.14050   0.00000   0.00013  -0.00063  -0.00050  -3.14100
   D134       0.01285  -0.00001   0.00026  -0.00049  -0.00022   0.01262
   D135       0.00505   0.00000   0.00013  -0.00045  -0.00032   0.00472
   D136      -3.12478   0.00000   0.00026  -0.00031  -0.00005  -3.12484
   D137       3.13933   0.00001   0.00003   0.00065   0.00068   3.14000
   D138       0.00938   0.00000   0.00018   0.00017   0.00035   0.00973
   D139      -0.00577   0.00001   0.00004   0.00049   0.00053  -0.00524
   D140      -3.13571   0.00000   0.00018   0.00002   0.00020  -3.13551
   D141      -0.00253  -0.00001  -0.00024   0.00025   0.00001  -0.00252
   D142       3.06575   0.00000   0.00151   0.00105   0.00257   3.06832
   D143       3.12840   0.00000  -0.00037   0.00012  -0.00024   3.12815
   D144      -0.08651   0.00001   0.00139   0.00093   0.00232  -0.08419
   D145       0.00445  -0.00001  -0.00019  -0.00036  -0.00055   0.00390
   D146      -3.12846  -0.00001   0.00012  -0.00054  -0.00042  -3.12888
   D147       3.13439   0.00000  -0.00034   0.00012  -0.00022   3.13417
   D148       0.00147   0.00000  -0.00002  -0.00006  -0.00009   0.00138
   D149      -0.00120   0.00001   0.00026   0.00007   0.00033  -0.00087
   D150      -3.07211   0.00000  -0.00153  -0.00071  -0.00223  -3.07434
   D151       3.13186   0.00001  -0.00004   0.00025   0.00020   3.13206
   D152       0.06095   0.00000  -0.00184  -0.00053  -0.00236   0.05859
   D153      -1.41996   0.00001  -0.00037  -0.00008  -0.00045  -1.42040
   D154       0.47481  -0.00002  -0.00048   0.00126   0.00078   0.47559
   D155       1.79142   0.00000  -0.00006   0.00041   0.00035   1.79178
   D156       3.10116  -0.00002  -0.00020  -0.00073  -0.00093   3.10023
   D157       1.63634   0.00003   0.00173   0.00086   0.00259   1.63893
   D158      -2.75208  -0.00001   0.00161   0.00220   0.00381  -2.74827
   D159      -1.43546   0.00001   0.00204   0.00135   0.00339  -1.43208
   D160      -0.12573  -0.00001   0.00190   0.00020   0.00210  -0.12363
   D161       0.04175   0.00002  -0.00111   0.00022  -0.00090   0.04085
   D162      -2.51513   0.00000   0.00008  -0.00056  -0.00048  -2.51561
   D163       1.92753  -0.00004  -0.00175   0.00185   0.00009   1.92762
   D164       0.03833  -0.00001  -0.00178   0.00047  -0.00132   0.03701
   D165      -1.30147  -0.00003  -0.00208   0.00131  -0.00077  -1.30224
   D166      -2.60349   0.00001  -0.00196   0.00254   0.00059  -2.60290
   D167      -0.41970   0.00000   0.00097   0.00120   0.00216  -0.41753
   D168      -2.30889   0.00003   0.00094  -0.00018   0.00076  -2.30814
   D169       2.63449   0.00002   0.00064   0.00066   0.00130   2.63579
   D170       1.33247   0.00005   0.00076   0.00190   0.00266   1.33514
   D171       0.87293  -0.00002  -0.00063  -0.00055  -0.00118   0.87175
   D172      -2.28754  -0.00002  -0.00065  -0.00068  -0.00133  -2.28887
   D173       0.03251   0.00001   0.00003  -0.00005  -0.00003   0.03248
   D174      -3.11763   0.00000   0.00101  -0.00037   0.00064  -3.11699
   D175      -3.09124   0.00001   0.00004   0.00007   0.00011  -3.09113
   D176       0.04181   0.00000   0.00103  -0.00025   0.00078   0.04259
   D177      -1.14057   0.00000   0.00015   0.00030   0.00045  -1.14012
   D178       0.90090   0.00000   0.00012   0.00028   0.00040   0.90130
   D179       3.02815   0.00000   0.00025   0.00030   0.00054   3.02869
   D180       1.98321   0.00000   0.00013   0.00018   0.00031   1.98352
   D181      -2.25851   0.00000   0.00010   0.00016   0.00026  -2.25825
   D182      -0.13126   0.00000   0.00023   0.00018   0.00040  -0.13085
   D183       3.08952  -0.00002   0.00091   0.00046   0.00138   3.09090
   D184       1.37459   0.00000   0.00170   0.00046   0.00216   1.37675
   D185      -1.64132   0.00001   0.00136   0.00062   0.00198  -1.63935
   D186      -0.18056   0.00005   0.00109   0.00072   0.00181  -0.17875
   D187      -1.68899  -0.00001   0.00028  -0.00064  -0.00036  -1.68935
   D188       0.34764   0.00001   0.00045  -0.00037   0.00008   0.34772
   D189       2.41522   0.00000   0.00043  -0.00052  -0.00009   2.41513
   D190       1.46113  -0.00001  -0.00070  -0.00033  -0.00102   1.46010
   D191      -2.78543   0.00002  -0.00053  -0.00005  -0.00058  -2.78601
   D192      -0.71785   0.00001  -0.00055  -0.00020  -0.00076  -0.71861
   D193       0.79929   0.00000  -0.00046   0.00029  -0.00017   0.79913
   D194      -2.37621   0.00001   0.00017   0.00014   0.00031  -2.37590
   D195      -1.26883   0.00000  -0.00058   0.00021  -0.00037  -1.26920
   D196       1.83886   0.00001   0.00004   0.00007   0.00011   1.83896
   D197       2.96286  -0.00001  -0.00056   0.00018  -0.00038   2.96248
   D198      -0.21263   0.00000   0.00006   0.00003   0.00009  -0.21254
   D199       1.23431   0.00001   0.00059   0.00153   0.00212   1.23643
   D200      -1.87117   0.00000  -0.00007   0.00169   0.00162  -1.86956
   D201      -0.00794  -0.00001  -0.00061  -0.00007  -0.00069  -0.00863
   D202      -2.97984  -0.00001  -0.00054  -0.00006  -0.00060  -2.98044
   D203       3.09897   0.00000   0.00003  -0.00023  -0.00020   3.09877
   D204       0.12707  -0.00001   0.00010  -0.00021  -0.00011   0.12696
   D205       2.01938   0.00000  -0.00003  -0.00065  -0.00068   2.01871
   D206      -2.66450  -0.00002  -0.00001  -0.00074  -0.00075  -2.66525
   D207       0.33239   0.00002   0.00004  -0.00066  -0.00062   0.33177
   D208      -1.26288   0.00000  -0.00050  -0.00089  -0.00138  -1.26427
   D209      -2.27638  -0.00001  -0.00160  -0.00023  -0.00183  -2.27821
   D210      -0.18766  -0.00002  -0.00164  -0.00022  -0.00186  -0.18953
   D211       1.88883   0.00000  -0.00134  -0.00015  -0.00150   1.88733
   D212       1.03320  -0.00002  -0.00153  -0.00024  -0.00177   1.03144
   D213       3.12192  -0.00002  -0.00157  -0.00023  -0.00180   3.12012
   D214      -1.08478   0.00000  -0.00128  -0.00015  -0.00143  -1.08621
         Item               Value     Threshold  Converged?
 Maximum Force            0.000274     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.024649     0.001800     NO 
 RMS     Displacement     0.003346     0.001200     NO 
 Predicted change in Energy=-1.486651D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.551685   -3.117529   -2.609672
      2          6           0       -3.824753   -1.882279   -3.206789
      3          6           0       -2.465189   -1.639389   -2.611840
      4          6           0       -1.968569   -0.627061   -1.802725
      5          7           0       -1.387167   -2.520788   -2.789171
      6          6           0       -0.302137   -2.030626   -2.101357
      7          7           0       -0.622986   -0.882709   -1.488564
      8          6           0       -5.356409   -0.404504    0.160589
      9          6           0       -5.866085    0.849228    0.904160
     10          6           0       -5.117857    2.144189    0.492243
     11          6           0       -3.632884    2.021443    0.790625
     12          8           0       -3.188838    1.756342    1.940604
     13          8           0       -2.814542    2.160403   -0.282194
     14          6           0       -2.481933   -2.891126    4.069416
     15          6           0       -1.075460   -2.508201    4.580456
     16          6           0       -0.255395   -1.755818    3.564303
     17          6           0       -0.416481   -1.528521    2.206491
     18          7           0        0.926641   -1.073271    3.901898
     19          6           0        1.431588   -0.459927    2.781610
     20          7           0        0.636009   -0.725558    1.735727
     21          6           0        4.172066   -4.711908   -0.492130
     22          6           0        4.803962   -3.493443   -1.196786
     23          6           0        3.908894   -2.284242   -1.167353
     24          6           0        2.792677   -1.970532   -0.407077
     25          7           0        4.100730   -1.167844   -1.998966
     26          6           0        3.123666   -0.239856   -1.734622
     27          7           0        2.318994   -0.704090   -0.772227
     28          1           0       -5.542545   -3.231855   -3.064857
     29          1           0       -4.682311   -3.005539   -1.527572
     30          1           0       -3.993659   -4.045964   -2.791708
     31          1           0       -4.432507   -0.987355   -3.035482
     32          1           0       -3.744448   -1.998768   -4.297849
     33          1           0       -2.479160    0.249985   -1.437332
     34          1           0       -1.407423   -3.372943   -3.334315
     35          1           0        0.659258   -2.515975   -2.072871
     36          1           0       -4.301968   -0.601089    0.392249
     37          1           0       -5.452601   -0.281020   -0.927065
     38          1           0       -5.936641   -1.289853    0.452263
     39          1           0       -6.937828    0.986999    0.705795
     40          1           0       -5.749868    0.708213    1.986028
     41          1           0       -5.254721    2.354897   -0.573503
     42          1           0       -5.518607    2.989714    1.067084
     43          1           0       -3.055714   -1.998949    3.792829
     44          1           0       -3.034147   -3.424896    4.850808
     45          1           0       -2.421832   -3.549635    3.193583
     46          1           0       -1.180914   -1.889778    5.484312
     47          1           0       -0.540343   -3.419622    4.887958
     48          1           0       -1.213198   -1.850960    1.557392
     49          1           0        1.324065   -1.013871    4.831015
     50          1           0        2.298762    0.181810    2.747474
     51          1           0        3.975140   -4.501449    0.566171
     52          1           0        3.226807   -4.999562   -0.968058
     53          1           0        4.850255   -5.571078   -0.538054
     54          1           0        5.033405   -3.755674   -2.240355
     55          1           0        5.765693   -3.256676   -0.717719
     56          1           0        2.312477   -2.546101    0.365727
     57          1           0        4.834673   -1.068601   -2.689086
     58          1           0        3.006248    0.712339   -2.223541
     59          8           0       -0.643210    1.464964    0.545567
     60          1           0       -0.907374    1.329438    1.480848
     61          1           0       -1.759728    1.888230    0.009630
     62          6           0        3.639986    2.717418    0.993027
     63          8           0        3.013233    1.829343    1.631640
     64          7           0        2.991040    3.688382    0.264182
     65          6           0        1.534433    3.792920    0.203383
     66          6           0        0.926570    3.122753   -1.036850
     67          8           0        1.303328    1.957517   -1.399493
     68          7           0       -0.039895    3.812984   -1.681102
     69          1           0        1.111848    3.256886    1.060255
     70          1           0        1.239120    4.847080    0.268787
     71          1           0        3.545496    4.364193   -0.247148
     72          1           0       -0.311755    4.718059   -1.311328
     73          6           0       -0.868611    3.251897   -2.763702
     74          1           0       -0.879203    3.933797   -3.621078
     75          1           0       -0.438191    2.295146   -3.065001
     76          1           0       -1.888698    3.087766   -2.398991
     77          6           0        5.158728    2.792759    1.002997
     78          1           0        5.498732    3.029547    2.017951
     79          1           0        5.568739    1.811488    0.742424
     80          1           0        5.561157    3.544235    0.315360
     81         29           0        0.675016    0.229766   -0.106719
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0975160      0.0704100      0.0645369
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5156.2527304190 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33957 LenP2D=  123294.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000240   -0.000060    0.000199 Ang=   0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47956866     A.U. after   15 cycles
            NFock= 15  Conv=0.33D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33957 LenP2D=  123294.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000013502    0.000021340   -0.000014210
      3        6          -0.000029550   -0.000028995   -0.000025130
      4        6           0.000015535    0.000016783    0.000012120
      5        7           0.000024372    0.000005129   -0.000001891
      6        6           0.000021625    0.000000667    0.000026339
      7        7           0.000009937   -0.000015022   -0.000103983
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000009800   -0.000068004   -0.000022723
     10        6          -0.000063113    0.000147563    0.000013258
     11        6           0.000063762   -0.000049401    0.000025596
     12        8           0.000046545    0.000028028   -0.000034524
     13        8          -0.000125611   -0.000043348   -0.000017753
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000726    0.000009920   -0.000002368
     16        6          -0.000045060    0.000014103    0.000060224
     17        6          -0.000003463    0.000000768   -0.000065502
     18        7           0.000027213    0.000011109   -0.000011889
     19        6           0.000006698    0.000000180    0.000031062
     20        7          -0.000007128    0.000019289    0.000012814
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000002018   -0.000004483    0.000016527
     23        6          -0.000069973    0.000037785    0.000020611
     24        6           0.000032671    0.000028209   -0.000084633
     25        7           0.000037781    0.000019862   -0.000005384
     26        6          -0.000042804    0.000029008    0.000004556
     27        7           0.000034470   -0.000154282    0.000110823
     28        1           0.000000845   -0.000009489   -0.000001317
     29        1           0.000001082    0.000002793    0.000006151
     30        1           0.000003290   -0.000011385   -0.000006848
     31        1          -0.000001509   -0.000008819    0.000009481
     32        1           0.000007018    0.000007061    0.000007355
     33        1          -0.000001600   -0.000008170    0.000005366
     34        1          -0.000002539    0.000001942    0.000002398
     35        1          -0.000006289   -0.000001324    0.000002784
     36        1           0.000005024   -0.000000290   -0.000006908
     37        1          -0.000000851    0.000000993    0.000008057
     38        1           0.000006255    0.000003569    0.000005758
     39        1           0.000000116    0.000007662   -0.000002394
     40        1          -0.000003751    0.000009311    0.000005241
     41        1           0.000006156   -0.000019768    0.000003253
     42        1           0.000010918   -0.000039778    0.000005466
     43        1          -0.000007049   -0.000000601    0.000001459
     44        1          -0.000004651   -0.000001122   -0.000002887
     45        1          -0.000004393   -0.000003439   -0.000000275
     46        1          -0.000002733   -0.000006796   -0.000001445
     47        1           0.000005108   -0.000001564   -0.000004324
     48        1          -0.000001927   -0.000005030    0.000004011
     49        1          -0.000005098   -0.000004541   -0.000001939
     50        1          -0.000004930   -0.000009907   -0.000017041
     51        1          -0.000003538    0.000002167   -0.000000700
     52        1          -0.000003722    0.000003340   -0.000001569
     53        1           0.000001895   -0.000001128   -0.000001140
     54        1           0.000002583   -0.000007573   -0.000001951
     55        1          -0.000003127   -0.000003268   -0.000012526
     56        1          -0.000003646    0.000003335    0.000010526
     57        1          -0.000001791   -0.000008455   -0.000006599
     58        1           0.000011017    0.000000606   -0.000005560
     59        8           0.000251381    0.000058737    0.000046788
     60        1          -0.000184396   -0.000035921    0.000005971
     61        1           0.000038504    0.000024700   -0.000003558
     62        6          -0.000020140   -0.000097237   -0.000013518
     63        8           0.000036398   -0.000006195   -0.000005723
     64        7           0.000022376    0.000073841    0.000018606
     65        6          -0.000007096    0.000014541    0.000005237
     66        6          -0.000026292    0.000011928    0.000029309
     67        8           0.000086845   -0.000102556   -0.000007394
     68        7           0.000028546   -0.000012627   -0.000055481
     69        1           0.000006234   -0.000005535   -0.000010049
     70        1          -0.000001333   -0.000005614    0.000001873
     71        1           0.000000134   -0.000006666   -0.000019633
     72        1           0.000001451   -0.000012228    0.000016164
     73        6          -0.000017121    0.000024757    0.000037248
     74        1          -0.000008174   -0.000003707   -0.000012770
     75        1           0.000006580   -0.000005859   -0.000002040
     76        1          -0.000002844    0.000004934    0.000001146
     77        6           0.000009696    0.000015813   -0.000004573
     78        1          -0.000004349   -0.000002147   -0.000002037
     79        1          -0.000002491   -0.000003010    0.000001393
     80        1           0.000003018    0.000000162    0.000000873
     81       29          -0.000193795    0.000137510    0.000019459
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000251381 RMS     0.000038593

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000108544 RMS     0.000017366
 Search for a local minimum.
 Step number  29 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29
 DE= -2.05D-06 DEPred=-1.49D-06 R= 1.38D+00
 TightC=F SS=  1.41D+00  RLast= 2.32D-02 DXNew= 3.0321D+00 6.9696D-02
 Trust test= 1.38D+00 RLast= 2.32D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00104   0.00192   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00237   0.00343   0.00412   0.00450   0.00468
     Eigenvalues ---    0.00527   0.00542   0.00616   0.00719   0.00768
     Eigenvalues ---    0.00779   0.00906   0.01087   0.01272   0.01312
     Eigenvalues ---    0.01358   0.01406   0.01437   0.01460   0.01514
     Eigenvalues ---    0.01624   0.01707   0.01737   0.01800   0.01828
     Eigenvalues ---    0.01837   0.01874   0.01953   0.02023   0.02075
     Eigenvalues ---    0.02177   0.02208   0.02240   0.02268   0.02290
     Eigenvalues ---    0.02316   0.02464   0.02597   0.02721   0.02968
     Eigenvalues ---    0.03320   0.03375   0.03589   0.03707   0.03877
     Eigenvalues ---    0.03968   0.04036   0.04192   0.04261   0.04525
     Eigenvalues ---    0.04719   0.04898   0.05069   0.05300   0.05326
     Eigenvalues ---    0.05339   0.05374   0.05379   0.05400   0.05419
     Eigenvalues ---    0.05422   0.05488   0.05514   0.05517   0.05541
     Eigenvalues ---    0.05656   0.05952   0.06331   0.06723   0.06884
     Eigenvalues ---    0.07067   0.07387   0.07478   0.07593   0.07703
     Eigenvalues ---    0.07984   0.08323   0.08877   0.09087   0.09206
     Eigenvalues ---    0.09357   0.09484   0.09555   0.09979   0.10165
     Eigenvalues ---    0.10549   0.10889   0.11886   0.12321   0.12572
     Eigenvalues ---    0.12866   0.12952   0.13010   0.13355   0.14070
     Eigenvalues ---    0.14592   0.15821   0.15909   0.15932   0.15960
     Eigenvalues ---    0.15979   0.15988   0.15991   0.15996   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16007   0.16012   0.16013
     Eigenvalues ---    0.16026   0.16030   0.16047   0.16054   0.16184
     Eigenvalues ---    0.16394   0.16715   0.18475   0.19407   0.20062
     Eigenvalues ---    0.21187   0.21265   0.21922   0.22193   0.22280
     Eigenvalues ---    0.22561   0.22776   0.23025   0.23032   0.23447
     Eigenvalues ---    0.23540   0.24144   0.24382   0.24706   0.24804
     Eigenvalues ---    0.24984   0.25168   0.25437   0.25910   0.27337
     Eigenvalues ---    0.27873   0.28067   0.28132   0.28143   0.28206
     Eigenvalues ---    0.29454   0.30473   0.31031   0.31437   0.31650
     Eigenvalues ---    0.31810   0.33595   0.33629   0.33642   0.33689
     Eigenvalues ---    0.33695   0.33754   0.33763   0.33772   0.33810
     Eigenvalues ---    0.33860   0.33978   0.33980   0.34020   0.34031
     Eigenvalues ---    0.34043   0.34059   0.34078   0.34094   0.34102
     Eigenvalues ---    0.34127   0.34164   0.34173   0.34178   0.34180
     Eigenvalues ---    0.34228   0.34233   0.34260   0.34283   0.34288
     Eigenvalues ---    0.34603   0.35126   0.35180   0.35984   0.36305
     Eigenvalues ---    0.36308   0.36331   0.36345   0.36368   0.39098
     Eigenvalues ---    0.39419   0.39737   0.42397   0.42525   0.42690
     Eigenvalues ---    0.45124   0.45161   0.45292   0.45492   0.45595
     Eigenvalues ---    0.45607   0.45701   0.46048   0.48766   0.48896
     Eigenvalues ---    0.49018   0.49210   0.49273   0.54850   0.55026
     Eigenvalues ---    0.55195   0.55666   0.55743   0.71601   0.71971
     Eigenvalues ---    0.747151000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-4.02638782D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.52919   -0.35195   -0.33325    0.10847    0.04753
 Iteration  1 RMS(Cart)=  0.00286798 RMS(Int)=  0.00000300
 Iteration  2 RMS(Cart)=  0.00000535 RMS(Int)=  0.00000060
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000060
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00002   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977  -0.00001   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00000   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00001   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733  -0.00001   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473  -0.00002   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00000   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533  -0.00002   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00000   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231  -0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93414   0.00000   0.00009   0.00002   0.00011   2.93425
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07056  -0.00001  -0.00001  -0.00001  -0.00002   2.07054
    R4        2.07571  -0.00001  -0.00003  -0.00001  -0.00004   2.07567
    R5        2.84174   0.00000   0.00003  -0.00002   0.00001   2.84176
    R6        2.06975   0.00000   0.00001   0.00001   0.00002   2.06976
    R7        2.07907   0.00001   0.00001   0.00001   0.00001   2.07908
    R8        2.62264  -0.00001   0.00007  -0.00003   0.00004   2.62268
    R9        2.65265   0.00002   0.00000   0.00004   0.00003   2.65269
   R10        2.65548   0.00000   0.00000   0.00000   0.00000   2.65549
   R11        2.03830   0.00000  -0.00004   0.00001  -0.00003   2.03827
   R12        2.59838  -0.00001   0.00000  -0.00005  -0.00005   2.59833
   R13        1.91205   0.00000   0.00001   0.00001   0.00001   1.91206
   R14        2.53264   0.00002  -0.00002   0.00004   0.00001   2.53265
   R15        2.03587  -0.00001  -0.00001  -0.00002  -0.00003   2.03585
   R16        4.15392  -0.00009   0.00058  -0.00172  -0.00114   4.15278
   R17        2.91809   0.00001   0.00000   0.00001   0.00001   2.91810
   R18        2.07368   0.00001   0.00000   0.00001   0.00002   2.07369
   R19        2.07654   0.00001   0.00001   0.00001   0.00002   2.07656
   R20        2.07490   0.00000   0.00000   0.00000   0.00000   2.07491
   R21        2.93148  -0.00005  -0.00005  -0.00008  -0.00013   2.93135
   R22        2.07609   0.00000  -0.00002   0.00000  -0.00001   2.07607
   R23        2.07339   0.00000  -0.00001   0.00000  -0.00001   2.07338
   R24        2.87166   0.00003   0.00001   0.00007   0.00008   2.87175
   R25        2.06918   0.00001   0.00001   0.00001   0.00002   2.06920
   R26        2.07522   0.00001   0.00001   0.00001   0.00002   2.07524
   R27        2.38278   0.00002  -0.00005   0.00007   0.00001   2.38280
   R28        2.56330  -0.00002   0.00006  -0.00011  -0.00004   2.56326
   R29        4.47139  -0.00006  -0.00101  -0.00095  -0.00197   4.46942
   R30        2.13118   0.00011  -0.00036   0.00074   0.00038   2.13156
   R31        2.91898  -0.00001  -0.00001  -0.00002  -0.00003   2.91894
   R32        2.07156   0.00000   0.00000   0.00001   0.00001   2.07157
   R33        2.07046   0.00000   0.00000   0.00000   0.00001   2.07046
   R34        2.07382   0.00000  -0.00001   0.00000  -0.00001   2.07381
   R35        2.84788   0.00000   0.00000   0.00003   0.00002   2.84791
   R36        2.07915   0.00000   0.00000   0.00000   0.00000   2.07915
   R37        2.08007   0.00000   0.00000   0.00001   0.00001   2.08008
   R38        2.61934  -0.00003   0.00002  -0.00004  -0.00002   2.61932
   R39        2.65710   0.00002  -0.00004   0.00003  -0.00002   2.65708
   R40        2.65512   0.00002   0.00006   0.00004   0.00010   2.65521
   R41        2.03534   0.00000   0.00001   0.00001   0.00001   2.03536
   R42        2.59534   0.00001  -0.00004   0.00003  -0.00002   2.59532
   R43        1.91295   0.00000   0.00001   0.00000   0.00000   1.91295
   R44        2.53349  -0.00001   0.00005  -0.00001   0.00004   2.53352
   R45        2.03966   0.00001   0.00003   0.00002   0.00005   2.03972
   R46        3.92262   0.00002  -0.00012   0.00022   0.00010   3.92271
   R47        2.91563  -0.00001   0.00005  -0.00002   0.00003   2.91566
   R48        2.07274   0.00000   0.00000   0.00001   0.00000   2.07274
   R49        2.07248   0.00000  -0.00002   0.00000  -0.00001   2.07247
   R50        2.07028   0.00000   0.00000   0.00000   0.00000   2.07029
   R51        2.84351   0.00000   0.00000   0.00000   0.00000   2.84351
   R52        2.07908   0.00000   0.00000   0.00000  -0.00001   2.07907
   R53        2.07912   0.00000  -0.00001   0.00001   0.00000   2.07912
   R54        2.62010  -0.00001   0.00006  -0.00004   0.00003   2.62013
   R55        2.65554   0.00000  -0.00011   0.00003  -0.00008   2.65546
   R56        2.64669   0.00005  -0.00008   0.00007  -0.00001   2.64668
   R57        2.03450   0.00000   0.00000   0.00000   0.00000   2.03451
   R58        2.59498   0.00001   0.00004  -0.00001   0.00003   2.59502
   R59        1.91300   0.00000   0.00000   0.00000   0.00000   1.91300
   R60        2.52773  -0.00004   0.00005  -0.00002   0.00003   2.52775
   R61        2.03486   0.00000  -0.00002   0.00000  -0.00002   2.03484
   R62        3.78778   0.00002   0.00034   0.00014   0.00048   3.78826
   R63        1.85434   0.00003   0.00011   0.00004   0.00015   1.85449
   R64        2.47330   0.00006   0.00169  -0.00122   0.00047   2.47377
   R65        3.62951  -0.00007  -0.00018  -0.00025  -0.00043   3.62908
   R66        2.38235   0.00002   0.00002   0.00001   0.00003   2.38238
   R67        2.60146  -0.00006  -0.00007  -0.00004  -0.00011   2.60134
   R68        2.87360   0.00000   0.00000   0.00001   0.00002   2.87362
   R69        6.28111   0.00005   0.00430   0.00506   0.00936   6.29047
   R70        2.76206   0.00000  -0.00004   0.00002  -0.00003   2.76203
   R71        1.91376   0.00000   0.00001   0.00000   0.00001   1.91377
   R72        2.90108   0.00000   0.00002   0.00000   0.00002   2.90111
   R73        2.07021   0.00000  -0.00003   0.00000  -0.00003   2.07018
   R74        2.07245   0.00000   0.00001   0.00001   0.00002   2.07247
   R75        2.41355  -0.00001   0.00016  -0.00006   0.00010   2.41366
   R76        2.55325  -0.00001  -0.00010   0.00002  -0.00008   2.55317
   R77        4.24712   0.00010   0.00100   0.00135   0.00235   4.24947
   R78        1.91768   0.00000   0.00001   0.00000   0.00001   1.91768
   R79        2.78606   0.00003   0.00006   0.00006   0.00012   2.78618
   R80        2.07026   0.00000   0.00000  -0.00001  -0.00001   2.07025
   R81        2.06267   0.00000  -0.00001  -0.00001  -0.00002   2.06265
   R82        2.07055   0.00000   0.00000   0.00001   0.00001   2.07056
   R83        2.07165   0.00000   0.00001  -0.00001   0.00000   2.07164
   R84        2.06914   0.00000  -0.00001   0.00000   0.00000   2.06914
   R85        2.06967   0.00000   0.00000   0.00000   0.00000   2.06967
    A1        1.92454  -0.00001  -0.00008  -0.00003  -0.00011   1.92443
    A2        1.93296   0.00001  -0.00001   0.00002   0.00001   1.93298
    A3        1.95074  -0.00001  -0.00009  -0.00005  -0.00014   1.95059
    A4        1.88908   0.00000   0.00005   0.00000   0.00005   1.88912
    A5        1.87778   0.00001   0.00013   0.00007   0.00019   1.87798
    A6        1.88665   0.00000   0.00002  -0.00001   0.00001   1.88665
    A7        1.98190   0.00003   0.00020  -0.00001   0.00019   1.98209
    A8        1.90721  -0.00001   0.00001   0.00002   0.00003   1.90724
    A9        1.90850  -0.00001  -0.00014  -0.00001  -0.00014   1.90835
   A10        1.88370  -0.00001   0.00008   0.00006   0.00013   1.88383
   A11        1.92139  -0.00001  -0.00014  -0.00006  -0.00019   1.92120
   A12        1.85680   0.00000  -0.00002   0.00000  -0.00002   1.85678
   A13        2.30769   0.00002   0.00012   0.00005   0.00017   2.30786
   A14        2.14471  -0.00001  -0.00009  -0.00006  -0.00015   2.14456
   A15        1.83056   0.00000  -0.00003   0.00001  -0.00002   1.83053
   A16        1.91802   0.00000  -0.00001  -0.00002  -0.00003   1.91799
   A17        2.24109  -0.00001   0.00001  -0.00002  -0.00001   2.24108
   A18        2.12407   0.00000   0.00000   0.00003   0.00003   2.12411
   A19        1.89546   0.00000   0.00003   0.00002   0.00004   1.89550
   A20        2.19138   0.00000  -0.00003  -0.00001  -0.00003   2.19135
   A21        2.19634   0.00000   0.00000  -0.00001  -0.00001   2.19633
   A22        1.92318  -0.00001   0.00000  -0.00003  -0.00003   1.92315
   A23        2.16134   0.00000   0.00004   0.00001   0.00005   2.16139
   A24        2.19866   0.00001  -0.00004   0.00002  -0.00002   2.19864
   A25        1.85755   0.00000   0.00001   0.00002   0.00004   1.85759
   A26        2.23179   0.00001  -0.00003  -0.00015  -0.00018   2.23161
   A27        2.18897  -0.00001   0.00002   0.00007   0.00008   2.18905
   A28        1.94008  -0.00001  -0.00004  -0.00003  -0.00007   1.94001
   A29        1.93530   0.00000  -0.00003   0.00004   0.00001   1.93532
   A30        1.93086   0.00001   0.00010   0.00001   0.00012   1.93097
   A31        1.88936   0.00000   0.00001   0.00000   0.00001   1.88938
   A32        1.88310   0.00000  -0.00005  -0.00001  -0.00006   1.88304
   A33        1.88314  -0.00001  -0.00001   0.00000  -0.00001   1.88313
   A34        1.97218  -0.00002  -0.00018  -0.00003  -0.00020   1.97198
   A35        1.91437   0.00001   0.00002   0.00000   0.00002   1.91439
   A36        1.91293   0.00000   0.00003  -0.00004  -0.00001   1.91292
   A37        1.89431   0.00001   0.00002   0.00005   0.00007   1.89439
   A38        1.89444   0.00001   0.00009   0.00004   0.00013   1.89457
   A39        1.87285  -0.00001   0.00002  -0.00002   0.00000   1.87285
   A40        1.93026   0.00001   0.00000   0.00003   0.00003   1.93028
   A41        1.93778   0.00001   0.00002   0.00002   0.00004   1.93782
   A42        1.90468   0.00002   0.00019   0.00008   0.00027   1.90495
   A43        1.90583  -0.00001  -0.00009  -0.00007  -0.00015   1.90568
   A44        1.89233  -0.00002  -0.00002  -0.00002  -0.00004   1.89229
   A45        1.89200  -0.00001  -0.00011  -0.00004  -0.00015   1.89185
   A46        2.14146  -0.00002   0.00011  -0.00010   0.00001   2.14147
   A47        2.01083   0.00000  -0.00013   0.00006  -0.00007   2.01077
   A48        2.12987   0.00002   0.00002   0.00003   0.00004   2.12991
   A49        1.77244  -0.00001   0.00011  -0.00009   0.00002   1.77246
   A50        1.91229   0.00000  -0.00006   0.00006   0.00000   1.91229
   A51        1.93725   0.00001   0.00002   0.00001   0.00003   1.93728
   A52        1.92170   0.00000  -0.00002   0.00001  -0.00001   1.92169
   A53        1.94221   0.00000   0.00003   0.00001   0.00004   1.94224
   A54        1.88876  -0.00001  -0.00001  -0.00003  -0.00004   1.88872
   A55        1.89195  -0.00001  -0.00001  -0.00001  -0.00002   1.89193
   A56        1.88016   0.00000   0.00000   0.00000   0.00000   1.88016
   A57        1.97813   0.00001   0.00006   0.00005   0.00011   1.97824
   A58        1.90060   0.00000   0.00003  -0.00002   0.00001   1.90061
   A59        1.90691   0.00000  -0.00001   0.00000  -0.00001   1.90690
   A60        1.90229  -0.00001   0.00001  -0.00004  -0.00003   1.90226
   A61        1.91475   0.00000  -0.00008   0.00001  -0.00007   1.91468
   A62        1.85721   0.00000  -0.00001   0.00000  -0.00001   1.85719
   A63        2.31739   0.00004   0.00001   0.00011   0.00012   2.31750
   A64        2.13875  -0.00003  -0.00002  -0.00005  -0.00007   2.13868
   A65        1.82688  -0.00001   0.00002  -0.00006  -0.00004   1.82684
   A66        1.91227   0.00001  -0.00003   0.00006   0.00004   1.91231
   A67        2.24880   0.00000   0.00006  -0.00003   0.00003   2.24883
   A68        2.12149  -0.00001  -0.00003  -0.00002  -0.00005   2.12144
   A69        1.90712   0.00000   0.00003   0.00004   0.00007   1.90719
   A70        2.18817   0.00000   0.00002  -0.00003   0.00000   2.18817
   A71        2.18724   0.00000  -0.00006  -0.00001  -0.00007   2.18717
   A72        1.90677   0.00000   0.00000  -0.00002  -0.00002   1.90675
   A73        2.19779  -0.00001  -0.00007  -0.00005  -0.00012   2.19768
   A74        2.17718   0.00001   0.00009   0.00007   0.00016   2.17734
   A75        1.87169  -0.00001  -0.00001  -0.00003  -0.00004   1.87165
   A76        2.18278   0.00001   0.00013   0.00000   0.00013   2.18291
   A77        2.20198  -0.00001  -0.00013   0.00012   0.00000   2.20198
   A78        1.94192   0.00000   0.00003   0.00001   0.00003   1.94196
   A79        1.94114   0.00001  -0.00007   0.00004  -0.00003   1.94112
   A80        1.92481   0.00000  -0.00002  -0.00001  -0.00003   1.92478
   A81        1.89051   0.00000   0.00002  -0.00003   0.00000   1.89050
   A82        1.87765   0.00000  -0.00002  -0.00001  -0.00003   1.87762
   A83        1.88564   0.00000   0.00006   0.00000   0.00006   1.88570
   A84        1.96284   0.00004   0.00003   0.00010   0.00013   1.96297
   A85        1.90751   0.00000  -0.00001   0.00003   0.00002   1.90753
   A86        1.90613  -0.00001  -0.00004  -0.00003  -0.00007   1.90606
   A87        1.91149  -0.00001   0.00001   0.00000   0.00001   1.91151
   A88        1.91613  -0.00002   0.00001  -0.00012  -0.00011   1.91602
   A89        1.85669   0.00001   0.00000   0.00001   0.00001   1.85669
   A90        2.30694   0.00005  -0.00006   0.00013   0.00006   2.30700
   A91        2.14795  -0.00006   0.00006  -0.00014  -0.00007   2.14788
   A92        1.82829   0.00000   0.00000   0.00001   0.00001   1.82829
   A93        1.91125  -0.00002   0.00000  -0.00004  -0.00004   1.91121
   A94        2.25457   0.00001  -0.00006   0.00000  -0.00006   2.25452
   A95        2.11730   0.00001   0.00006   0.00004   0.00010   2.11741
   A96        1.90268   0.00001   0.00003   0.00003   0.00006   1.90274
   A97        2.18989   0.00000   0.00002   0.00001   0.00003   2.18991
   A98        2.19056  -0.00001  -0.00005  -0.00004  -0.00009   2.19048
   A99        1.90921  -0.00001  -0.00005  -0.00004  -0.00009   1.90913
   A100       2.19909   0.00000  -0.00001   0.00002   0.00002   2.19910
   A101       2.17485   0.00001   0.00005   0.00002   0.00008   2.17492
   A102       1.87334   0.00001   0.00002   0.00004   0.00006   1.87340
   A103       2.22953  -0.00009   0.00047  -0.00011   0.00036   2.22989
   A104       2.17802   0.00007  -0.00040   0.00012  -0.00028   2.17773
   A105       1.77757  -0.00007  -0.00079   0.00007  -0.00072   1.77685
   A106       2.00385   0.00006  -0.00103   0.00017  -0.00085   2.00300
   A107       2.28421   0.00001   0.00089   0.00018   0.00107   2.28528
   A108       2.00407   0.00009   0.00087   0.00022   0.00109   2.00516
   A109       2.13021  -0.00002   0.00007   0.00004   0.00011   2.13032
   A110       2.12717  -0.00001  -0.00008  -0.00007  -0.00015   2.12702
   A111       2.02566   0.00003   0.00001   0.00003   0.00004   2.02570
   A112       2.00844   0.00003  -0.00026  -0.00005  -0.00031   2.00813
   A113       2.14391   0.00000   0.00009   0.00006   0.00015   2.14406
   A114       2.07134   0.00000  -0.00007  -0.00003  -0.00010   2.07125
   A115       2.06790   0.00000  -0.00001  -0.00004  -0.00005   2.06785
   A116       1.97902   0.00001   0.00007   0.00000   0.00007   1.97909
   A117       1.89324  -0.00001  -0.00003  -0.00005  -0.00008   1.89316
   A118       1.91200   0.00000  -0.00005  -0.00001  -0.00006   1.91194
   A119       1.83958   0.00001   0.00020   0.00012   0.00032   1.83989
   A120       1.94031  -0.00001  -0.00013  -0.00002  -0.00015   1.94016
   A121       1.89632   0.00000  -0.00004  -0.00004  -0.00009   1.89623
   A122       2.10697   0.00000   0.00008  -0.00009  -0.00001   2.10697
   A123       2.03246   0.00000  -0.00005  -0.00002  -0.00007   2.03239
   A124       2.14325   0.00000  -0.00001   0.00010   0.00008   2.14333
   A125       2.04381  -0.00002  -0.00094  -0.00025  -0.00119   2.04262
   A126       2.06406   0.00002   0.00007   0.00005   0.00012   2.06418
   A127       2.16252  -0.00002   0.00006  -0.00004   0.00002   2.16254
   A128       2.04475   0.00000  -0.00013  -0.00003  -0.00016   2.04459
   A129       1.92115  -0.00001  -0.00017  -0.00004  -0.00020   1.92094
   A130       1.89086  -0.00001   0.00004  -0.00001   0.00003   1.89089
   A131       1.91336   0.00001   0.00005   0.00002   0.00007   1.91343
   A132       1.91067   0.00001   0.00005   0.00002   0.00007   1.91074
   A133       1.92276   0.00000  -0.00015  -0.00002  -0.00017   1.92259
   A134       1.90467   0.00000   0.00019   0.00002   0.00020   1.90487
   A135       1.90343  -0.00001  -0.00007  -0.00004  -0.00011   1.90332
   A136       1.90501   0.00000   0.00004   0.00001   0.00004   1.90506
   A137       1.97889   0.00000   0.00003   0.00002   0.00005   1.97894
   A138       1.87314   0.00000   0.00000   0.00001   0.00001   1.87315
   A139       1.89560   0.00000  -0.00003   0.00002  -0.00001   1.89559
   A140       1.90488   0.00000   0.00003  -0.00002   0.00001   1.90489
   A141       1.89016  -0.00003   0.00034   0.00087   0.00121   1.89138
   A142       1.61061   0.00000  -0.00018   0.00020   0.00002   1.61063
   A143       1.70489  -0.00001  -0.00002  -0.00003  -0.00006   1.70483
   A144       1.76455   0.00003   0.00032   0.00055   0.00087   1.76542
   A145       1.66664   0.00002  -0.00060   0.00001  -0.00059   1.66604
   A146       1.55243   0.00001   0.00067  -0.00001   0.00066   1.55309
   A147       1.33922   0.00002  -0.00013  -0.00041  -0.00055   1.33867
   A148       1.39071   0.00000  -0.00024  -0.00020  -0.00044   1.39027
   A149       1.50864  -0.00003  -0.00011  -0.00023  -0.00034   1.50830
   A150       1.56650   0.00001   0.00041  -0.00005   0.00036   1.56687
   A151       1.46342   0.00001   0.00003  -0.00013  -0.00010   1.46332
   A152       1.30178  -0.00003  -0.00057  -0.00101  -0.00158   1.30019
   A153       3.15236   0.00001  -0.00048   0.00044  -0.00004   3.15233
   A154       3.22938  -0.00001   0.00021   0.00046   0.00067   3.23005
   A155       3.65471   0.00001   0.00066   0.00143   0.00209   3.65679
   A156       3.31550  -0.00001  -0.00020   0.00017  -0.00004   3.31546
   A157       3.33314   0.00004   0.00029   0.00024   0.00053   3.33367
   A158       3.00650   0.00000  -0.00047   0.00005  -0.00042   3.00608
   A159       3.08286   0.00001   0.00081   0.00003   0.00084   3.08371
   A160       3.28098   0.00002   0.00008   0.00025   0.00033   3.28131
    D1        3.12089   0.00000   0.00008   0.00038   0.00046   3.12134
    D2        1.01700   0.00000  -0.00016   0.00030   0.00014   1.01714
    D3       -1.00891   0.00000  -0.00006   0.00029   0.00023  -1.00868
    D4        1.03037   0.00000   0.00008   0.00038   0.00046   1.03083
    D5       -1.07351   0.00000  -0.00016   0.00030   0.00014  -1.07337
    D6       -3.09943   0.00000  -0.00006   0.00030   0.00023  -3.09920
    D7       -1.07443   0.00000   0.00012   0.00041   0.00054  -1.07389
    D8        3.10487   0.00000  -0.00011   0.00033   0.00022   3.10509
    D9        1.07896   0.00000  -0.00002   0.00033   0.00031   1.07927
   D10       -1.95601   0.00001   0.00180   0.00179   0.00359  -1.95241
   D11        1.15865   0.00001   0.00214   0.00157   0.00371   1.16236
   D12        0.16109   0.00001   0.00199   0.00185   0.00384   0.16493
   D13       -3.00744   0.00002   0.00233   0.00163   0.00396  -3.00348
   D14        2.18086   0.00000   0.00194   0.00185   0.00379   2.18465
   D15       -0.98766   0.00001   0.00228   0.00163   0.00390  -0.98376
   D16        3.11505   0.00000   0.00018  -0.00015   0.00003   3.11507
   D17       -0.03036   0.00000  -0.00015  -0.00043  -0.00058  -0.03094
   D18       -0.00314   0.00000  -0.00012   0.00005  -0.00007  -0.00321
   D19        3.13464   0.00000  -0.00045  -0.00024  -0.00068   3.13396
   D20       -3.12015  -0.00001  -0.00027   0.00027   0.00001  -3.12014
   D21        0.02348   0.00000  -0.00001   0.00019   0.00018   0.02366
   D22        0.00080   0.00000  -0.00001   0.00010   0.00010   0.00090
   D23       -3.13875   0.00000   0.00025   0.00002   0.00027  -3.13848
   D24        0.00435   0.00001   0.00020  -0.00018   0.00002   0.00437
   D25       -3.03491   0.00001   0.00014   0.00045   0.00060  -3.03431
   D26       -3.13373   0.00001   0.00050   0.00008   0.00058  -3.13315
   D27        0.11020   0.00001   0.00045   0.00071   0.00116   0.11136
   D28        0.00193   0.00001   0.00013  -0.00022  -0.00009   0.00184
   D29       -3.13932   0.00000  -0.00007  -0.00014  -0.00021  -3.13953
   D30        3.14148   0.00000  -0.00013  -0.00014  -0.00026   3.14122
   D31        0.00023   0.00000  -0.00033  -0.00005  -0.00038  -0.00016
   D32       -0.00380  -0.00001  -0.00020   0.00025   0.00005  -0.00376
   D33        3.03868  -0.00001  -0.00015  -0.00038  -0.00054   3.03814
   D34        3.13744   0.00000   0.00001   0.00016   0.00017   3.13761
   D35       -0.10326   0.00000   0.00006  -0.00047  -0.00041  -0.10367
   D36        1.66625   0.00000  -0.00163  -0.00150  -0.00313   1.66311
   D37       -2.93185   0.00002  -0.00230  -0.00136  -0.00366  -2.93551
   D38        0.07035   0.00000  -0.00238  -0.00161  -0.00399   0.06636
   D39       -1.41661  -0.00001  -0.00244  -0.00153  -0.00398  -1.42059
   D40       -1.35482   0.00000  -0.00170  -0.00075  -0.00245  -1.35727
   D41        0.33027   0.00002  -0.00237  -0.00060  -0.00297   0.32730
   D42       -2.95071   0.00000  -0.00245  -0.00085  -0.00330  -2.95402
   D43        1.84550  -0.00001  -0.00251  -0.00078  -0.00329   1.84221
   D44        1.08755   0.00000   0.00027   0.00002   0.00028   1.08783
   D45       -3.07959   0.00000   0.00019   0.00006   0.00025  -3.07934
   D46       -1.02764   0.00000   0.00024   0.00002   0.00026  -1.02738
   D47       -1.01512   0.00000   0.00029   0.00001   0.00031  -1.01481
   D48        1.10094   0.00000   0.00022   0.00006   0.00027   1.10121
   D49       -3.13030   0.00000   0.00027   0.00001   0.00028  -3.13002
   D50       -3.10384   0.00000   0.00025  -0.00002   0.00024  -3.10360
   D51       -0.98778   0.00000   0.00018   0.00003   0.00020  -0.98758
   D52        1.06417   0.00000   0.00023  -0.00002   0.00021   1.06438
   D53       -1.04699   0.00000  -0.00007   0.00027   0.00020  -1.04679
   D54        1.07155   0.00000  -0.00017   0.00022   0.00005   1.07160
   D55       -3.12721   0.00000  -0.00017   0.00022   0.00006  -3.12715
   D56        3.10883   0.00000   0.00000   0.00025   0.00025   3.10909
   D57       -1.05582   0.00000  -0.00009   0.00020   0.00011  -1.05571
   D58        1.02861   0.00000  -0.00009   0.00021   0.00012   1.02872
   D59        1.07863   0.00000  -0.00008   0.00023   0.00015   1.07878
   D60       -3.08602  -0.00001  -0.00018   0.00018   0.00000  -3.08602
   D61       -1.00159   0.00000  -0.00018   0.00018   0.00001  -1.00159
   D62       -0.98146   0.00000   0.00071  -0.00010   0.00061  -0.98085
   D63        2.11252  -0.00001   0.00061  -0.00034   0.00027   2.11279
   D64       -3.11877   0.00000   0.00074  -0.00009   0.00065  -3.11812
   D65       -0.02480  -0.00001   0.00064  -0.00034   0.00030  -0.02449
   D66        1.10622   0.00003   0.00093   0.00000   0.00093   1.10716
   D67       -2.08299   0.00002   0.00083  -0.00024   0.00059  -2.08240
   D68        2.95681  -0.00003  -0.00050  -0.00060  -0.00110   2.95571
   D69       -0.13396  -0.00002  -0.00039  -0.00034  -0.00072  -0.13469
   D70       -2.98178   0.00003  -0.00003   0.00072   0.00070  -2.98108
   D71        0.11255   0.00001  -0.00012   0.00048   0.00035   0.11290
   D72        0.06025   0.00000   0.00087   0.00017   0.00104   0.06129
   D73       -0.07735  -0.00001   0.00054  -0.00017   0.00036  -0.07698
   D74        2.26270  -0.00001  -0.00172   0.00039  -0.00133   2.26137
   D75       -1.04050   0.00000  -0.00005   0.00005   0.00001  -1.04049
   D76        1.07990   0.00000   0.00002   0.00002   0.00004   1.07995
   D77        3.10173   0.00000   0.00002   0.00000   0.00002   3.10176
   D78       -3.13152   0.00000  -0.00003   0.00007   0.00004  -3.13148
   D79       -1.01112   0.00000   0.00004   0.00004   0.00008  -1.01104
   D80        1.01070   0.00000   0.00004   0.00002   0.00006   1.01077
   D81        1.06820   0.00000  -0.00003   0.00005   0.00002   1.06822
   D82       -3.09459   0.00000   0.00004   0.00002   0.00006  -3.09453
   D83       -1.07276   0.00000   0.00004   0.00000   0.00004  -1.07272
   D84       -0.21584   0.00000  -0.00052   0.00057   0.00006  -0.21579
   D85        2.90317   0.00000  -0.00015   0.00037   0.00022   2.90339
   D86       -2.33530   0.00000  -0.00060   0.00060   0.00000  -2.33530
   D87        0.78372   0.00000  -0.00023   0.00039   0.00016   0.78388
   D88        1.92077   0.00001  -0.00055   0.00062   0.00007   1.92083
   D89       -1.24341   0.00001  -0.00018   0.00042   0.00023  -1.24317
   D90        3.11765   0.00000   0.00022   0.00049   0.00071   3.11836
   D91        0.01433   0.00000   0.00024  -0.00007   0.00017   0.01450
   D92       -0.00427   0.00001  -0.00010   0.00067   0.00057  -0.00370
   D93       -3.10759   0.00000  -0.00008   0.00011   0.00003  -3.10756
   D94       -3.11621   0.00000  -0.00019  -0.00028  -0.00047  -3.11668
   D95       -0.01184  -0.00001  -0.00033  -0.00017  -0.00050  -0.01234
   D96        0.00825   0.00000   0.00009  -0.00043  -0.00035   0.00790
   D97        3.11263  -0.00001  -0.00005  -0.00032  -0.00038   3.11225
   D98       -0.00126  -0.00001   0.00009  -0.00068  -0.00059  -0.00186
   D99       -2.90848  -0.00001   0.00014  -0.00112  -0.00097  -2.90945
   D100       3.10535   0.00000   0.00007  -0.00017  -0.00010   3.10525
   D101       0.19814   0.00000   0.00013  -0.00060  -0.00048   0.19766
   D102      -0.00943   0.00000  -0.00004   0.00003  -0.00001  -0.00944
   D103       3.07654  -0.00001   0.00019   0.00016   0.00035   3.07689
   D104      -3.11383   0.00000   0.00010  -0.00009   0.00002  -3.11381
   D105      -0.02786   0.00000   0.00033   0.00004   0.00038  -0.02748
   D106       0.00652   0.00001  -0.00003   0.00039   0.00036   0.00689
   D107       2.91043   0.00001  -0.00004   0.00082   0.00077   2.91120
   D108      -3.08026   0.00001  -0.00025   0.00027   0.00002  -3.08024
   D109      -0.17636   0.00001  -0.00026   0.00069   0.00043  -0.17593
   D110      -0.44541   0.00000   0.00003  -0.00018  -0.00015  -0.44556
   D111      -2.09018   0.00000   0.00039  -0.00050  -0.00011  -2.09029
   D112       1.26056  -0.00001   0.00023  -0.00020   0.00004   1.26060
   D113       2.83127   0.00000   0.00050  -0.00023   0.00027   2.83154
   D114       2.97450   0.00000   0.00008  -0.00068  -0.00060   2.97390
   D115       1.32973   0.00000   0.00043  -0.00100  -0.00057   1.32917
   D116      -1.60272  -0.00001   0.00028  -0.00069  -0.00041  -1.60312
   D117      -0.03200   0.00000   0.00055  -0.00073  -0.00018  -0.03218
   D118      -1.06345   0.00000   0.00000   0.00012   0.00012  -1.06333
   D119       3.09292   0.00000  -0.00003   0.00003   0.00000   3.09291
   D120       1.06830   0.00000   0.00001   0.00001   0.00002   1.06832
   D121       1.04588   0.00000   0.00001   0.00011   0.00012   1.04600
   D122      -1.08094   0.00000  -0.00002   0.00002   0.00000  -1.08094
   D123      -3.10556   0.00000   0.00001   0.00000   0.00001  -3.10554
   D124       3.13756   0.00000   0.00003   0.00013   0.00016   3.13771
   D125       1.01074   0.00000  -0.00001   0.00004   0.00004   1.01077
   D126      -1.01388   0.00000   0.00003   0.00002   0.00005  -1.01383
   D127       0.28084   0.00001   0.00230   0.00100   0.00330   0.28414
   D128      -2.86552  -0.00001   0.00201   0.00026   0.00227  -2.86325
   D129       2.40539   0.00002   0.00232   0.00111   0.00343   2.40882
   D130      -0.74097   0.00000   0.00202   0.00037   0.00239  -0.73857
   D131      -1.84524   0.00001   0.00233   0.00105   0.00338  -1.84186
   D132       1.29159  -0.00001   0.00203   0.00031   0.00235   1.29393
   D133      -3.14100   0.00000  -0.00028  -0.00004  -0.00032  -3.14132
   D134       0.01262  -0.00001  -0.00015  -0.00059  -0.00074   0.01188
   D135       0.00472   0.00001  -0.00003   0.00060   0.00057   0.00530
   D136      -3.12484   0.00000   0.00010   0.00005   0.00015  -3.12469
   D137       3.14000   0.00000   0.00019   0.00007   0.00026   3.14026
   D138       0.00973   0.00000   0.00018   0.00018   0.00036   0.01010
   D139      -0.00524  -0.00001  -0.00004  -0.00049  -0.00053  -0.00577
   D140      -3.13551  -0.00001  -0.00005  -0.00038  -0.00043  -3.13594
   D141      -0.00252  -0.00001   0.00008  -0.00050  -0.00041  -0.00294
   D142       3.06832   0.00000   0.00143   0.00027   0.00170   3.07002
   D143       3.12815   0.00000  -0.00004   0.00001  -0.00003   3.12812
   D144      -0.08419   0.00001   0.00131   0.00077   0.00208  -0.08211
   D145       0.00390   0.00001   0.00009   0.00021   0.00030   0.00420
   D146      -3.12888   0.00000  -0.00013  -0.00007  -0.00020  -3.12908
   D147       3.13417   0.00001   0.00010   0.00009   0.00019   3.13436
   D148       0.00138   0.00000  -0.00012  -0.00018  -0.00030   0.00109
   D149      -0.00087   0.00000  -0.00011   0.00017   0.00007  -0.00080
   D150      -3.07434   0.00000  -0.00144  -0.00056  -0.00200  -3.07634
   D151       3.13206   0.00001   0.00011   0.00044   0.00055   3.13261
   D152       0.05859   0.00001  -0.00122  -0.00029  -0.00151   0.05708
   D153      -1.42040   0.00001  -0.00073  -0.00053  -0.00126  -1.42166
   D154       0.47559  -0.00002  -0.00045   0.00037  -0.00008   0.47551
   D155       1.79178   0.00000  -0.00049  -0.00009  -0.00058   1.79120
   D156       3.10023  -0.00003  -0.00105  -0.00107  -0.00212   3.09810
   D157       1.63893   0.00001   0.00086   0.00035   0.00121   1.64014
   D158      -2.74827  -0.00001   0.00114   0.00126   0.00239  -2.74588
   D159      -1.43208   0.00000   0.00109   0.00080   0.00189  -1.43018
   D160      -0.12363  -0.00002   0.00053  -0.00018   0.00035  -0.12328
   D161       0.04085   0.00001  -0.00048  -0.00005  -0.00053   0.04033
   D162      -2.51561   0.00001   0.00017  -0.00059  -0.00043  -2.51604
   D163       1.92762  -0.00003  -0.00094   0.00131   0.00036   1.92798
   D164       0.03701   0.00000  -0.00138   0.00043  -0.00095   0.03607
   D165      -1.30224  -0.00002  -0.00123   0.00084  -0.00040  -1.30264
   D166      -2.60290   0.00001  -0.00061   0.00185   0.00124  -2.60166
   D167      -0.41753  -0.00001   0.00101   0.00061   0.00162  -0.41591
   D168      -2.30814   0.00002   0.00058  -0.00027   0.00031  -2.30783
   D169       2.63579   0.00000   0.00072   0.00014   0.00086   2.63665
   D170       1.33514   0.00003   0.00134   0.00116   0.00250   1.33763
   D171       0.87175  -0.00002  -0.00074  -0.00064  -0.00137   0.87038
   D172      -2.28887  -0.00001  -0.00093  -0.00027  -0.00121  -2.29008
   D173       0.03248   0.00001   0.00008   0.00016   0.00025   0.03272
   D174      -3.11699   0.00000   0.00039  -0.00023   0.00016  -3.11683
   D175      -3.09113   0.00000   0.00026  -0.00018   0.00009  -3.09104
   D176       0.04259  -0.00001   0.00058  -0.00057   0.00000   0.04260
   D177      -1.14012   0.00000   0.00023  -0.00006   0.00017  -1.13995
   D178       0.90130   0.00000   0.00020  -0.00006   0.00014   0.90144
   D179       3.02869   0.00000   0.00029  -0.00007   0.00023   3.02892
   D180       1.98352   0.00000   0.00005   0.00028   0.00033   1.98385
   D181      -2.25825   0.00000   0.00002   0.00028   0.00030  -2.25794
   D182      -0.13085   0.00000   0.00011   0.00027   0.00039  -0.13047
   D183       3.09090   0.00000   0.00055   0.00091   0.00146   3.09235
   D184       1.37675  -0.00001   0.00109   0.00076   0.00184   1.37859
   D185      -1.63935   0.00001   0.00113   0.00091   0.00205  -1.63730
   D186      -0.17875   0.00002   0.00104   0.00076   0.00180  -0.17696
   D187      -1.68935  -0.00001  -0.00031  -0.00027  -0.00058  -1.68994
   D188       0.34772   0.00000  -0.00004  -0.00016  -0.00021   0.34751
   D189       2.41513   0.00000  -0.00015  -0.00024  -0.00039   2.41474
   D190       1.46010   0.00000  -0.00062   0.00012  -0.00050   1.45960
   D191      -2.78601   0.00001  -0.00035   0.00023  -0.00012  -2.78613
   D192      -0.71861   0.00001  -0.00046   0.00015  -0.00031  -0.71891
   D193       0.79913   0.00000  -0.00031   0.00006  -0.00025   0.79887
   D194      -2.37590   0.00000   0.00025  -0.00017   0.00008  -2.37582
   D195      -1.26920   0.00000  -0.00044   0.00004  -0.00040  -1.26959
   D196       1.83896   0.00000   0.00012  -0.00019  -0.00007   1.83890
   D197       2.96248   0.00000  -0.00043   0.00003  -0.00040   2.96208
   D198      -0.21254   0.00000   0.00013  -0.00020  -0.00007  -0.21261
   D199       1.23643   0.00002   0.00120   0.00127   0.00246   1.23889
   D200      -1.86956   0.00002   0.00060   0.00152   0.00211  -1.86744
   D201      -0.00863   0.00000  -0.00047   0.00011  -0.00036  -0.00899
   D202      -2.98044   0.00001  -0.00042   0.00024  -0.00018  -2.98062
   D203       3.09877   0.00000   0.00010  -0.00013  -0.00002   3.09875
   D204       0.12696   0.00000   0.00015   0.00000   0.00016   0.12712
   D205       2.01871  -0.00001  -0.00025  -0.00089  -0.00113   2.01757
   D206      -2.66525  -0.00002  -0.00047  -0.00076  -0.00123  -2.66648
   D207       0.33177   0.00000  -0.00020  -0.00078  -0.00098   0.33079
   D208      -1.26427   0.00000  -0.00069  -0.00089  -0.00157  -1.26584
   D209      -2.27821  -0.00001  -0.00154  -0.00067  -0.00221  -2.28042
   D210      -0.18953  -0.00001  -0.00155  -0.00068  -0.00223  -0.19175
   D211       1.88733  -0.00001  -0.00127  -0.00065  -0.00192   1.88542
   D212       1.03144  -0.00001  -0.00151  -0.00055  -0.00206   1.02938
   D213       3.12012  -0.00001  -0.00152  -0.00055  -0.00207   3.11805
   D214      -1.08621   0.00000  -0.00124  -0.00052  -0.00176  -1.08797
         Item               Value     Threshold  Converged?
 Maximum Force            0.000108     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.018162     0.001800     NO 
 RMS     Displacement     0.002867     0.001200     NO 
 Predicted change in Energy=-1.079943D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.554224   -3.117197   -2.605882
      2          6           0       -3.827329   -1.883125   -3.205618
      3          6           0       -2.467263   -1.639362   -2.612159
      4          6           0       -1.970612   -0.627673   -1.802228
      5          7           0       -1.388430   -2.519190   -2.792471
      6          6           0       -0.302984   -2.028889   -2.105471
      7          7           0       -0.624275   -0.882278   -1.490451
      8          6           0       -5.356320   -0.403184    0.164173
      9          6           0       -5.865808    0.850934    0.907237
     10          6           0       -5.118285    2.145632    0.493480
     11          6           0       -3.632920    2.023420    0.790348
     12          8           0       -3.187580    1.758709    1.939924
     13          8           0       -2.815847    2.162000   -0.283457
     14          6           0       -2.481050   -2.890261    4.072127
     15          6           0       -1.074077   -2.507087    4.581554
     16          6           0       -0.255125   -1.754676    3.564505
     17          6           0       -0.417517   -1.527354    2.206864
     18          7           0        0.927303   -1.072229    3.900892
     19          6           0        1.431480   -0.459280    2.780052
     20          7           0        0.635009   -0.725076    1.734863
     21          6           0        4.169842   -4.715128   -0.492317
     22          6           0        4.803832   -3.495306   -1.192770
     23          6           0        3.908143   -2.286521   -1.165188
     24          6           0        2.790785   -1.972826   -0.406559
     25          7           0        4.101292   -1.170088   -1.996378
     26          6           0        3.123497   -0.242299   -1.733958
     27          7           0        2.317316   -0.706642   -0.772858
     28          1           0       -5.545212   -3.232207   -3.060609
     29          1           0       -4.684513   -3.003127   -1.523969
     30          1           0       -3.996203   -4.045924   -2.786302
     31          1           0       -4.434861   -0.987768   -3.035735
     32          1           0       -3.747653   -2.001750   -4.296501
     33          1           0       -2.481527    0.248476   -1.435186
     34          1           0       -1.408445   -3.370419   -3.339083
     35          1           0        0.658970   -2.513215   -2.079002
     36          1           0       -4.301671   -0.599302    0.395325
     37          1           0       -5.453227   -0.280460   -0.923512
     38          1           0       -5.936049   -1.288556    0.456784
     39          1           0       -6.937764    0.988189    0.709702
     40          1           0       -5.748601    0.710779    1.989105
     41          1           0       -5.256193    2.355408   -0.572327
     42          1           0       -5.518474    2.991767    1.067834
     43          1           0       -3.055291   -1.998210    3.796072
     44          1           0       -3.032327   -3.423991    4.854213
     45          1           0       -2.421872   -3.548869    3.196311
     46          1           0       -1.178606   -1.888615    5.485486
     47          1           0       -0.538487   -3.418412    4.888534
     48          1           0       -1.214899   -1.849680    1.558517
     49          1           0        1.325507   -1.012594    4.829661
     50          1           0        2.298960    0.182047    2.745135
     51          1           0        3.968559   -4.506287    0.565486
     52          1           0        3.226666   -5.002650   -0.972427
     53          1           0        4.848755   -5.573810   -0.536708
     54          1           0        5.037599   -3.755934   -2.235776
     55          1           0        5.763504   -3.258710   -0.709504
     56          1           0        2.309506   -2.548437    0.365543
     57          1           0        4.836482   -1.070652   -2.685140
     58          1           0        3.006918    0.709931   -2.222986
     59          8           0       -0.643690    1.465553    0.542411
     60          1           0       -0.907992    1.330158    1.477753
     61          1           0       -1.760573    1.889510    0.007178
     62          6           0        3.642882    2.718042    0.992601
     63          8           0        3.016887    1.829633    1.631523
     64          7           0        2.993256    3.688359    0.263613
     65          6           0        1.536609    3.792266    0.203019
     66          6           0        0.928787    3.122140   -1.037272
     67          8           0        1.306174    1.957207   -1.400428
     68          7           0       -0.037975    3.812216   -1.681155
     69          1           0        1.114470    3.256165    1.060048
     70          1           0        1.240907    4.846323    0.268508
     71          1           0        3.547300    4.364294   -0.248004
     72          1           0       -0.310350    4.716986   -1.311007
     73          6           0       -0.866617    3.251221   -2.763947
     74          1           0       -0.879245    3.934638   -3.620079
     75          1           0       -0.434587    2.295840   -3.067247
     76          1           0       -1.886134    3.084701   -2.398707
     77          6           0        5.161593    2.794221    1.002294
     78          1           0        5.501540    3.031176    2.017228
     79          1           0        5.572140    1.813194    0.741656
     80          1           0        5.563532    3.545960    0.314656
     81         29           0        0.673569    0.228878   -0.108359
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974978      0.0703927      0.0645163
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5155.7602395159 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33955 LenP2D=  123288.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000130   -0.000085    0.000170 Ang=   0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47957009     A.U. after   15 cycles
            NFock= 15  Conv=0.30D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33955 LenP2D=  123288.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001312    0.000013362   -0.000000353
      3        6          -0.000015451   -0.000027543   -0.000020032
      4        6           0.000013018    0.000021430    0.000038009
      5        7           0.000014140    0.000017345   -0.000012655
      6        6           0.000022545   -0.000002129    0.000021164
      7        7          -0.000002263   -0.000018526   -0.000119191
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000009779   -0.000048187   -0.000010495
     10        6          -0.000033640    0.000081800    0.000002117
     11        6           0.000026337   -0.000009903    0.000032483
     12        8           0.000056677    0.000018667   -0.000034292
     13        8           0.000023710   -0.000014451   -0.000034380
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000001176   -0.000003854   -0.000009638
     16        6          -0.000063590   -0.000017302    0.000045415
     17        6           0.000040119    0.000029102   -0.000010459
     18        7           0.000050938    0.000016610   -0.000025111
     19        6           0.000022807    0.000018832    0.000042639
     20        7          -0.000076715   -0.000034018   -0.000046823
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000010932    0.000001637    0.000009890
     23        6          -0.000039112    0.000036083   -0.000052616
     24        6           0.000004420    0.000049107   -0.000010880
     25        7           0.000004311   -0.000013017    0.000047163
     26        6          -0.000002316    0.000067944   -0.000010570
     27        7           0.000014054   -0.000216787    0.000040607
     28        1           0.000000294   -0.000000151   -0.000000632
     29        1          -0.000000810    0.000002747    0.000003742
     30        1           0.000000700   -0.000000920   -0.000002202
     31        1          -0.000001010   -0.000001627    0.000002040
     32        1           0.000000379   -0.000002001    0.000001889
     33        1          -0.000004476   -0.000006941    0.000004999
     34        1          -0.000002451    0.000003857   -0.000002590
     35        1          -0.000001603   -0.000003820    0.000006407
     36        1           0.000002515   -0.000000572   -0.000003796
     37        1          -0.000000723    0.000002519    0.000004639
     38        1           0.000000985   -0.000000872    0.000000802
     39        1          -0.000001761    0.000003626   -0.000001198
     40        1          -0.000001430    0.000005696    0.000002217
     41        1           0.000002731   -0.000011718    0.000001273
     42        1           0.000002852   -0.000020943    0.000001671
     43        1          -0.000004354   -0.000000453    0.000000186
     44        1          -0.000001983   -0.000001775   -0.000000922
     45        1          -0.000001783   -0.000002183    0.000001687
     46        1          -0.000004796   -0.000004160   -0.000002333
     47        1           0.000004650   -0.000004341   -0.000003013
     48        1           0.000000462    0.000003497    0.000003270
     49        1          -0.000002091    0.000002307   -0.000000098
     50        1          -0.000014282   -0.000014816   -0.000011835
     51        1          -0.000003328    0.000000482   -0.000000843
     52        1          -0.000004534    0.000006082   -0.000001561
     53        1           0.000000212    0.000000542    0.000000155
     54        1          -0.000001262   -0.000005672   -0.000003077
     55        1           0.000001611   -0.000003309   -0.000007347
     56        1          -0.000010849   -0.000001481    0.000013605
     57        1          -0.000002552   -0.000000441    0.000002928
     58        1           0.000006448   -0.000005906   -0.000011639
     59        8           0.000159452    0.000113542   -0.000020055
     60        1          -0.000178070   -0.000080355    0.000019371
     61        1          -0.000024806    0.000003507    0.000008767
     62        6           0.000003076   -0.000019268   -0.000001854
     63        8           0.000006214   -0.000017940   -0.000005081
     64        7           0.000019522    0.000026210    0.000027164
     65        6          -0.000009794    0.000000619   -0.000004350
     66        6           0.000050995    0.000066801    0.000054569
     67        8           0.000026065   -0.000117769   -0.000057447
     68        7          -0.000027884   -0.000029742   -0.000011637
     69        1          -0.000001746    0.000000912    0.000000143
     70        1          -0.000000834   -0.000001651   -0.000004374
     71        1          -0.000003500   -0.000006862   -0.000019308
     72        1           0.000008611   -0.000003375    0.000006519
     73        6           0.000000232   -0.000000309    0.000006798
     74        1          -0.000003417    0.000001649   -0.000002929
     75        1           0.000001740    0.000001662    0.000000529
     76        1          -0.000001087    0.000006533    0.000002204
     77        6           0.000006632    0.000000192   -0.000015590
     78        1           0.000002414   -0.000001445   -0.000000916
     79        1          -0.000005629   -0.000001779    0.000002460
     80        1           0.000001719    0.000000656    0.000002990
     81       29          -0.000102627    0.000170369    0.000126395
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000216787 RMS     0.000034954

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000093016 RMS     0.000015338
 Search for a local minimum.
 Step number  30 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30
 DE= -1.43D-06 DEPred=-1.08D-06 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 2.17D-02 DXNew= 3.0321D+00 6.5143D-02
 Trust test= 1.33D+00 RLast= 2.17D-02 DXMaxT set to 1.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00093   0.00183   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00235   0.00336   0.00387   0.00448   0.00458
     Eigenvalues ---    0.00527   0.00538   0.00593   0.00719   0.00774
     Eigenvalues ---    0.00783   0.00908   0.01112   0.01272   0.01290
     Eigenvalues ---    0.01353   0.01406   0.01457   0.01470   0.01557
     Eigenvalues ---    0.01631   0.01711   0.01731   0.01807   0.01823
     Eigenvalues ---    0.01840   0.01887   0.01988   0.02024   0.02080
     Eigenvalues ---    0.02173   0.02214   0.02242   0.02272   0.02290
     Eigenvalues ---    0.02306   0.02474   0.02685   0.02749   0.02979
     Eigenvalues ---    0.03207   0.03338   0.03578   0.03688   0.03963
     Eigenvalues ---    0.03970   0.04044   0.04179   0.04245   0.04516
     Eigenvalues ---    0.04712   0.04761   0.04996   0.05304   0.05322
     Eigenvalues ---    0.05338   0.05375   0.05379   0.05399   0.05417
     Eigenvalues ---    0.05426   0.05487   0.05515   0.05518   0.05541
     Eigenvalues ---    0.05646   0.05922   0.06362   0.06724   0.06880
     Eigenvalues ---    0.07050   0.07390   0.07478   0.07609   0.07764
     Eigenvalues ---    0.08002   0.08312   0.08847   0.09023   0.09170
     Eigenvalues ---    0.09356   0.09479   0.09550   0.09924   0.10155
     Eigenvalues ---    0.10548   0.11585   0.11888   0.12388   0.12620
     Eigenvalues ---    0.12875   0.12953   0.13006   0.13298   0.14037
     Eigenvalues ---    0.14481   0.15190   0.15876   0.15937   0.15966
     Eigenvalues ---    0.15979   0.15988   0.15990   0.15995   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16005   0.16009   0.16011   0.16014
     Eigenvalues ---    0.16023   0.16029   0.16034   0.16057   0.16105
     Eigenvalues ---    0.16508   0.16527   0.18345   0.19315   0.20046
     Eigenvalues ---    0.21131   0.21267   0.21864   0.22184   0.22262
     Eigenvalues ---    0.22380   0.22760   0.23008   0.23063   0.23485
     Eigenvalues ---    0.23545   0.24015   0.24391   0.24473   0.24744
     Eigenvalues ---    0.24932   0.25090   0.25398   0.25661   0.27315
     Eigenvalues ---    0.27754   0.28084   0.28123   0.28171   0.28206
     Eigenvalues ---    0.29423   0.30529   0.31396   0.31448   0.31667
     Eigenvalues ---    0.32653   0.33595   0.33628   0.33642   0.33689
     Eigenvalues ---    0.33703   0.33752   0.33761   0.33769   0.33817
     Eigenvalues ---    0.33860   0.33977   0.33981   0.34025   0.34042
     Eigenvalues ---    0.34043   0.34063   0.34079   0.34093   0.34102
     Eigenvalues ---    0.34121   0.34164   0.34173   0.34177   0.34215
     Eigenvalues ---    0.34228   0.34232   0.34260   0.34284   0.34336
     Eigenvalues ---    0.34604   0.35095   0.35261   0.35988   0.36306
     Eigenvalues ---    0.36310   0.36334   0.36347   0.36368   0.39190
     Eigenvalues ---    0.39445   0.39767   0.42402   0.42586   0.42692
     Eigenvalues ---    0.45151   0.45166   0.45245   0.45493   0.45595
     Eigenvalues ---    0.45607   0.45700   0.45943   0.48737   0.48955
     Eigenvalues ---    0.49048   0.49252   0.49318   0.54837   0.55027
     Eigenvalues ---    0.55408   0.55552   0.55767   0.71801   0.72215
     Eigenvalues ---    0.748141000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-3.19300507D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.22539    0.22462   -0.57814    0.00885    0.11928
 Iteration  1 RMS(Cart)=  0.00230586 RMS(Int)=  0.00000159
 Iteration  2 RMS(Cart)=  0.00000312 RMS(Int)=  0.00000061
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000061
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00000   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977   0.00001   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00001   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00000   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733  -0.00001   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473  -0.00001   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831  -0.00001   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533  -0.00002   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00001   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93425  -0.00001   0.00005   0.00000   0.00005   2.93430
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07054   0.00000  -0.00001  -0.00001  -0.00002   2.07052
    R4        2.07567   0.00000  -0.00003  -0.00001  -0.00003   2.07563
    R5        2.84176   0.00000   0.00001  -0.00001  -0.00001   2.84175
    R6        2.06976   0.00000   0.00001   0.00000   0.00002   2.06978
    R7        2.07908   0.00000   0.00002   0.00000   0.00001   2.07910
    R8        2.62268  -0.00003   0.00004  -0.00004  -0.00001   2.62268
    R9        2.65269   0.00002   0.00001   0.00003   0.00004   2.65273
   R10        2.65549   0.00000  -0.00001   0.00001   0.00000   2.65549
   R11        2.03827   0.00000  -0.00002   0.00001  -0.00002   2.03826
   R12        2.59833   0.00000  -0.00002  -0.00005  -0.00007   2.59826
   R13        1.91206   0.00000   0.00001   0.00001   0.00001   1.91207
   R14        2.53265   0.00002   0.00000   0.00004   0.00004   2.53269
   R15        2.03585   0.00000  -0.00002  -0.00001  -0.00002   2.03582
   R16        4.15278  -0.00008   0.00000  -0.00185  -0.00186   4.15092
   R17        2.91810   0.00001   0.00001   0.00003   0.00004   2.91814
   R18        2.07369   0.00000   0.00001   0.00000   0.00002   2.07371
   R19        2.07656   0.00000   0.00001   0.00000   0.00002   2.07658
   R20        2.07491   0.00000   0.00000   0.00000   0.00000   2.07491
   R21        2.93135  -0.00003  -0.00017  -0.00002  -0.00019   2.93116
   R22        2.07607   0.00000  -0.00001   0.00000  -0.00001   2.07607
   R23        2.07338   0.00000  -0.00001   0.00001  -0.00001   2.07338
   R24        2.87175   0.00002   0.00009   0.00002   0.00011   2.87186
   R25        2.06920   0.00001   0.00002   0.00001   0.00003   2.06923
   R26        2.07524   0.00001   0.00004   0.00000   0.00004   2.07528
   R27        2.38280   0.00002  -0.00006   0.00008   0.00001   2.38281
   R28        2.56326   0.00000   0.00005  -0.00011  -0.00006   2.56320
   R29        4.46942  -0.00007  -0.00067  -0.00116  -0.00183   4.46759
   R30        2.13156  -0.00002  -0.00037   0.00050   0.00013   2.13169
   R31        2.91894   0.00000  -0.00003   0.00000  -0.00004   2.91891
   R32        2.07157   0.00000   0.00001   0.00000   0.00001   2.07158
   R33        2.07046   0.00000   0.00001   0.00000   0.00001   2.07047
   R34        2.07381   0.00000  -0.00001   0.00000   0.00000   2.07381
   R35        2.84791   0.00000   0.00001  -0.00001   0.00000   2.84791
   R36        2.07915   0.00000   0.00001   0.00000   0.00001   2.07916
   R37        2.08008   0.00000   0.00000   0.00000   0.00000   2.08008
   R38        2.61932  -0.00002   0.00000  -0.00004  -0.00004   2.61928
   R39        2.65708   0.00003   0.00001   0.00004   0.00005   2.65713
   R40        2.65521   0.00000   0.00006   0.00001   0.00007   2.65528
   R41        2.03536   0.00000   0.00001   0.00001   0.00002   2.03537
   R42        2.59532   0.00000  -0.00003   0.00002  -0.00001   2.59531
   R43        1.91295   0.00000   0.00001   0.00000   0.00000   1.91296
   R44        2.53352  -0.00001   0.00003  -0.00001   0.00002   2.53355
   R45        2.03972   0.00000   0.00003   0.00002   0.00005   2.03976
   R46        3.92271   0.00001  -0.00010   0.00017   0.00007   3.92279
   R47        2.91566  -0.00001   0.00001  -0.00002  -0.00001   2.91565
   R48        2.07274   0.00000   0.00000   0.00001   0.00001   2.07275
   R49        2.07247   0.00000   0.00000   0.00000   0.00000   2.07247
   R50        2.07029   0.00000   0.00000   0.00000   0.00000   2.07029
   R51        2.84351   0.00000   0.00001  -0.00001   0.00000   2.84351
   R52        2.07907   0.00000   0.00000  -0.00001  -0.00001   2.07906
   R53        2.07912   0.00001   0.00000   0.00001   0.00001   2.07914
   R54        2.62013  -0.00002   0.00004  -0.00005  -0.00001   2.62012
   R55        2.65546   0.00002  -0.00007   0.00005  -0.00002   2.65544
   R56        2.64668   0.00005   0.00002   0.00006   0.00008   2.64675
   R57        2.03451   0.00000  -0.00001   0.00001   0.00000   2.03451
   R58        2.59502   0.00000   0.00005  -0.00002   0.00003   2.59504
   R59        1.91300   0.00000   0.00000   0.00000   0.00000   1.91300
   R60        2.52775  -0.00004  -0.00003  -0.00002  -0.00005   2.52771
   R61        2.03484   0.00000  -0.00002   0.00000  -0.00002   2.03483
   R62        3.78826  -0.00002   0.00028  -0.00013   0.00014   3.78840
   R63        1.85449  -0.00001   0.00009   0.00000   0.00009   1.85458
   R64        2.47377   0.00000   0.00161  -0.00132   0.00030   2.47406
   R65        3.62908  -0.00004  -0.00040  -0.00014  -0.00054   3.62854
   R66        2.38238   0.00000   0.00003  -0.00001   0.00002   2.38240
   R67        2.60134  -0.00002  -0.00009  -0.00001  -0.00010   2.60124
   R68        2.87362   0.00001   0.00002   0.00001   0.00003   2.87365
   R69        6.29047   0.00003   0.00358   0.00578   0.00936   6.29983
   R70        2.76203   0.00001  -0.00003   0.00003  -0.00001   2.76203
   R71        1.91377   0.00000   0.00001   0.00000   0.00000   1.91377
   R72        2.90111   0.00000   0.00001   0.00002   0.00003   2.90113
   R73        2.07018   0.00000  -0.00001  -0.00001  -0.00003   2.07016
   R74        2.07247   0.00000   0.00001   0.00001   0.00002   2.07250
   R75        2.41366  -0.00007   0.00008  -0.00008   0.00000   2.41366
   R76        2.55317   0.00003  -0.00006   0.00004  -0.00002   2.55315
   R77        4.24947   0.00008   0.00100   0.00155   0.00255   4.25202
   R78        1.91768   0.00000   0.00000  -0.00001   0.00000   1.91768
   R79        2.78618   0.00001   0.00009   0.00001   0.00010   2.78628
   R80        2.07025   0.00000  -0.00001  -0.00001  -0.00001   2.07023
   R81        2.06265   0.00000  -0.00001   0.00001  -0.00001   2.06265
   R82        2.07056   0.00000   0.00000   0.00001   0.00001   2.07057
   R83        2.07164   0.00000   0.00000   0.00000   0.00000   2.07165
   R84        2.06914   0.00000  -0.00001   0.00000  -0.00001   2.06913
   R85        2.06967   0.00000   0.00001   0.00000   0.00001   2.06968
    A1        1.92443   0.00000  -0.00008   0.00000  -0.00008   1.92436
    A2        1.93298   0.00001   0.00002   0.00001   0.00003   1.93300
    A3        1.95059   0.00000  -0.00009  -0.00003  -0.00012   1.95048
    A4        1.88912   0.00000   0.00004  -0.00001   0.00003   1.88916
    A5        1.87798   0.00000   0.00011   0.00004   0.00015   1.87813
    A6        1.88665   0.00000   0.00000  -0.00001  -0.00001   1.88664
    A7        1.98209   0.00001   0.00017  -0.00007   0.00010   1.98220
    A8        1.90724   0.00000   0.00004   0.00000   0.00004   1.90728
    A9        1.90835   0.00000  -0.00013   0.00003  -0.00010   1.90825
   A10        1.88383   0.00000   0.00009   0.00004   0.00013   1.88396
   A11        1.92120   0.00000  -0.00015   0.00000  -0.00014   1.92106
   A12        1.85678   0.00000  -0.00003   0.00000  -0.00003   1.85675
   A13        2.30786   0.00000   0.00017  -0.00001   0.00016   2.30803
   A14        2.14456   0.00001  -0.00013  -0.00002  -0.00015   2.14441
   A15        1.83053   0.00000  -0.00003   0.00002  -0.00001   1.83052
   A16        1.91799   0.00001   0.00001  -0.00003  -0.00002   1.91797
   A17        2.24108  -0.00001   0.00001  -0.00004  -0.00004   2.24104
   A18        2.12411   0.00000  -0.00002   0.00007   0.00005   2.12416
   A19        1.89550   0.00000   0.00003   0.00001   0.00003   1.89553
   A20        2.19135   0.00000  -0.00004   0.00000  -0.00003   2.19132
   A21        2.19633   0.00000   0.00001  -0.00001   0.00000   2.19633
   A22        1.92315  -0.00001   0.00000  -0.00002  -0.00003   1.92312
   A23        2.16139   0.00000   0.00001   0.00001   0.00003   2.16142
   A24        2.19864   0.00001  -0.00001   0.00001   0.00000   2.19865
   A25        1.85759   0.00000   0.00000   0.00002   0.00002   1.85762
   A26        2.23161   0.00002   0.00018  -0.00013   0.00005   2.23166
   A27        2.18905  -0.00002  -0.00020   0.00009  -0.00011   2.18895
   A28        1.94001  -0.00001  -0.00007  -0.00003  -0.00009   1.93992
   A29        1.93532   0.00001   0.00001   0.00004   0.00004   1.93536
   A30        1.93097   0.00000   0.00010  -0.00001   0.00009   1.93107
   A31        1.88938   0.00000   0.00002   0.00000   0.00002   1.88939
   A32        1.88304   0.00000  -0.00005   0.00000  -0.00005   1.88299
   A33        1.88313   0.00000  -0.00002   0.00000  -0.00002   1.88311
   A34        1.97198   0.00000  -0.00020   0.00005  -0.00016   1.97182
   A35        1.91439   0.00000   0.00002  -0.00002   0.00000   1.91440
   A36        1.91292   0.00000  -0.00001  -0.00003  -0.00004   1.91288
   A37        1.89439   0.00000   0.00008   0.00000   0.00008   1.89447
   A38        1.89457   0.00001   0.00011   0.00002   0.00013   1.89471
   A39        1.87285   0.00000   0.00000  -0.00002  -0.00002   1.87284
   A40        1.93028   0.00001   0.00011  -0.00003   0.00008   1.93037
   A41        1.93782   0.00000   0.00007   0.00001   0.00007   1.93789
   A42        1.90495   0.00001   0.00026   0.00003   0.00029   1.90524
   A43        1.90568  -0.00001  -0.00013  -0.00004  -0.00017   1.90551
   A44        1.89229  -0.00001  -0.00009   0.00002  -0.00008   1.89221
   A45        1.89185  -0.00001  -0.00022   0.00001  -0.00021   1.89164
   A46        2.14147   0.00000   0.00007  -0.00006   0.00001   2.14148
   A47        2.01077   0.00000  -0.00011   0.00005  -0.00005   2.01072
   A48        2.12991   0.00000   0.00004   0.00001   0.00004   2.12995
   A49        1.77246  -0.00004   0.00004  -0.00010  -0.00006   1.77240
   A50        1.91229   0.00002   0.00009  -0.00014  -0.00006   1.91223
   A51        1.93728   0.00000   0.00003   0.00001   0.00004   1.93732
   A52        1.92169   0.00000  -0.00001   0.00001  -0.00001   1.92168
   A53        1.94224   0.00000   0.00004   0.00001   0.00005   1.94229
   A54        1.88872   0.00000  -0.00004  -0.00002  -0.00006   1.88866
   A55        1.89193   0.00000  -0.00003   0.00000  -0.00003   1.89190
   A56        1.88016   0.00000   0.00001   0.00000   0.00001   1.88017
   A57        1.97824   0.00000   0.00010   0.00000   0.00010   1.97834
   A58        1.90061   0.00000   0.00000   0.00001   0.00001   1.90062
   A59        1.90690   0.00000   0.00000   0.00000   0.00001   1.90690
   A60        1.90226   0.00000  -0.00002   0.00001  -0.00002   1.90225
   A61        1.91468   0.00000  -0.00008  -0.00003  -0.00011   1.91458
   A62        1.85719   0.00000  -0.00001   0.00001   0.00000   1.85719
   A63        2.31750   0.00002   0.00013   0.00004   0.00017   2.31767
   A64        2.13868  -0.00003  -0.00014  -0.00003  -0.00016   2.13852
   A65        1.82684   0.00000   0.00001  -0.00001   0.00000   1.82684
   A66        1.91231   0.00000  -0.00001  -0.00001  -0.00001   1.91230
   A67        2.24883   0.00000   0.00006  -0.00003   0.00003   2.24885
   A68        2.12144   0.00000  -0.00005   0.00002  -0.00003   2.12141
   A69        1.90719  -0.00001   0.00000   0.00002   0.00002   1.90721
   A70        2.18817   0.00000   0.00002  -0.00001   0.00000   2.18817
   A71        2.18717   0.00001  -0.00003  -0.00001  -0.00003   2.18713
   A72        1.90675   0.00000   0.00002  -0.00004  -0.00002   1.90672
   A73        2.19768   0.00000  -0.00010  -0.00001  -0.00011   2.19756
   A74        2.17734   0.00000   0.00007   0.00005   0.00012   2.17746
   A75        1.87165   0.00000  -0.00003   0.00004   0.00001   1.87166
   A76        2.18291   0.00002   0.00017   0.00004   0.00021   2.18313
   A77        2.20198  -0.00002  -0.00015   0.00020   0.00004   2.20202
   A78        1.94196   0.00000   0.00002   0.00000   0.00002   1.94198
   A79        1.94112   0.00001  -0.00001   0.00003   0.00002   1.94114
   A80        1.92478   0.00000  -0.00002   0.00000  -0.00002   1.92475
   A81        1.89050  -0.00001  -0.00001  -0.00002  -0.00003   1.89047
   A82        1.87762   0.00000  -0.00001  -0.00001  -0.00002   1.87760
   A83        1.88570   0.00000   0.00003   0.00000   0.00003   1.88573
   A84        1.96297   0.00002   0.00011   0.00003   0.00013   1.96310
   A85        1.90753   0.00000   0.00000   0.00004   0.00004   1.90757
   A86        1.90606  -0.00001  -0.00004  -0.00001  -0.00005   1.90601
   A87        1.91151  -0.00001  -0.00001  -0.00001  -0.00003   1.91148
   A88        1.91602  -0.00001  -0.00005  -0.00007  -0.00012   1.91590
   A89        1.85669   0.00000   0.00000   0.00002   0.00002   1.85671
   A90        2.30700   0.00005   0.00011   0.00008   0.00019   2.30719
   A91        2.14788  -0.00005  -0.00012  -0.00009  -0.00020   2.14768
   A92        1.82829   0.00000   0.00001   0.00000   0.00001   1.82830
   A93        1.91121  -0.00001  -0.00002  -0.00002  -0.00004   1.91117
   A94        2.25452   0.00001  -0.00001   0.00001  -0.00001   2.25451
   A95        2.11741   0.00000   0.00003   0.00001   0.00004   2.11745
   A96        1.90274   0.00000   0.00000   0.00002   0.00002   1.90276
   A97        2.18991   0.00000   0.00004  -0.00001   0.00003   2.18995
   A98        2.19048   0.00000  -0.00004  -0.00001  -0.00005   2.19042
   A99        1.90913   0.00001   0.00000  -0.00003  -0.00003   1.90910
   A100       2.19910   0.00000  -0.00005   0.00004   0.00000   2.19910
   A101       2.17492  -0.00001   0.00005  -0.00001   0.00003   2.17496
   A102       1.87340   0.00000   0.00000   0.00003   0.00003   1.87343
   A103       2.22989  -0.00009   0.00001  -0.00019  -0.00018   2.22971
   A104       2.17773   0.00009   0.00003   0.00019   0.00022   2.17795
   A105       1.77685  -0.00006  -0.00063  -0.00003  -0.00066   1.77618
   A106       2.00300   0.00008  -0.00040   0.00039  -0.00001   2.00298
   A107       2.28528  -0.00001   0.00054   0.00022   0.00076   2.28603
   A108       2.00516   0.00008   0.00075   0.00019   0.00094   2.00611
   A109       2.13032  -0.00001   0.00008  -0.00001   0.00008   2.13040
   A110       2.12702   0.00000  -0.00011  -0.00001  -0.00012   2.12690
   A111       2.02570   0.00001   0.00003   0.00002   0.00004   2.02574
   A112       2.00813   0.00003  -0.00023  -0.00012  -0.00035   2.00779
   A113       2.14406   0.00000   0.00011   0.00001   0.00012   2.14418
   A114       2.07125   0.00000  -0.00008   0.00000  -0.00007   2.07118
   A115       2.06785   0.00000  -0.00004  -0.00002  -0.00005   2.06780
   A116       1.97909   0.00001   0.00002   0.00003   0.00005   1.97914
   A117       1.89316   0.00000  -0.00002  -0.00006  -0.00008   1.89308
   A118       1.91194  -0.00001  -0.00005   0.00002  -0.00003   1.91191
   A119       1.83989  -0.00001   0.00019   0.00002   0.00021   1.84010
   A120       1.94016   0.00001  -0.00010   0.00003  -0.00007   1.94010
   A121       1.89623   0.00000  -0.00003  -0.00005  -0.00008   1.89615
   A122       2.10697   0.00000   0.00000  -0.00003  -0.00003   2.10694
   A123       2.03239   0.00000  -0.00001  -0.00005  -0.00006   2.03233
   A124       2.14333   0.00000   0.00001   0.00009   0.00010   2.14343
   A125       2.04262   0.00001  -0.00060  -0.00008  -0.00068   2.04193
   A126       2.06418   0.00001   0.00010   0.00001   0.00011   2.06429
   A127       2.16254  -0.00002  -0.00001  -0.00002  -0.00003   2.16251
   A128       2.04459   0.00001  -0.00009   0.00001  -0.00008   2.04451
   A129       1.92094   0.00000  -0.00012  -0.00002  -0.00014   1.92080
   A130       1.89089   0.00000   0.00000   0.00002   0.00001   1.89090
   A131       1.91343   0.00000   0.00003   0.00004   0.00007   1.91350
   A132       1.91074   0.00000   0.00006  -0.00001   0.00006   1.91080
   A133       1.92259   0.00000  -0.00009  -0.00003  -0.00012   1.92247
   A134       1.90487   0.00000   0.00013   0.00000   0.00014   1.90501
   A135       1.90332   0.00001  -0.00006   0.00003  -0.00003   1.90329
   A136       1.90506  -0.00001   0.00001  -0.00004  -0.00003   1.90502
   A137       1.97894   0.00000   0.00004   0.00000   0.00004   1.97898
   A138       1.87315   0.00000   0.00002   0.00000   0.00002   1.87317
   A139       1.89559   0.00000  -0.00001   0.00002   0.00001   1.89559
   A140       1.90489   0.00000   0.00001  -0.00001  -0.00001   1.90488
   A141       1.89138  -0.00001   0.00007   0.00106   0.00112   1.89250
   A142       1.61063   0.00001  -0.00021   0.00035   0.00013   1.61076
   A143       1.70483   0.00001   0.00002   0.00004   0.00006   1.70489
   A144       1.76542   0.00003   0.00047   0.00064   0.00110   1.76652
   A145       1.66604   0.00003  -0.00017  -0.00003  -0.00020   1.66584
   A146       1.55309  -0.00002   0.00057  -0.00015   0.00041   1.55350
   A147       1.33867   0.00000  -0.00017  -0.00054  -0.00071   1.33796
   A148       1.39027  -0.00001  -0.00003  -0.00031  -0.00034   1.38993
   A149       1.50830  -0.00004  -0.00047  -0.00024  -0.00071   1.50759
   A150       1.56687  -0.00001   0.00020  -0.00015   0.00006   1.56692
   A151       1.46332   0.00001   0.00007  -0.00008  -0.00002   1.46331
   A152       1.30019  -0.00002  -0.00043  -0.00115  -0.00158   1.29861
   A153       3.15233   0.00000  -0.00041   0.00020  -0.00021   3.15212
   A154       3.23005  -0.00001  -0.00010   0.00052   0.00041   3.23046
   A155       3.65679   0.00002   0.00054   0.00169   0.00223   3.65902
   A156       3.31546   0.00002  -0.00019   0.00038   0.00019   3.31565
   A157       3.33367   0.00001   0.00046  -0.00003   0.00044   3.33411
   A158       3.00608   0.00001  -0.00030   0.00009  -0.00020   3.00588
   A159       3.08371  -0.00001   0.00075   0.00000   0.00075   3.08445
   A160       3.28131   0.00002   0.00038   0.00016   0.00054   3.28185
    D1        3.12134   0.00000   0.00018   0.00026   0.00044   3.12178
    D2        1.01714   0.00000  -0.00007   0.00025   0.00018   1.01733
    D3       -1.00868   0.00000   0.00002   0.00023   0.00025  -1.00843
    D4        1.03083   0.00000   0.00017   0.00026   0.00043   1.03126
    D5       -1.07337   0.00000  -0.00008   0.00025   0.00017  -1.07320
    D6       -3.09920   0.00000   0.00001   0.00023   0.00024  -3.09896
    D7       -1.07389   0.00000   0.00022   0.00029   0.00050  -1.07339
    D8        3.10509   0.00000  -0.00004   0.00028   0.00024   3.10533
    D9        1.07927   0.00000   0.00005   0.00026   0.00031   1.07958
   D10       -1.95241   0.00000   0.00119   0.00156   0.00275  -1.94966
   D11        1.16236   0.00000   0.00154   0.00126   0.00280   1.16515
   D12        0.16493   0.00000   0.00141   0.00155   0.00296   0.16789
   D13       -3.00348   0.00000   0.00176   0.00125   0.00301  -3.00048
   D14        2.18465   0.00000   0.00135   0.00157   0.00292   2.18757
   D15       -0.98376   0.00000   0.00169   0.00127   0.00297  -0.98079
   D16        3.11507   0.00000   0.00023  -0.00035  -0.00012   3.11495
   D17       -0.03094   0.00000  -0.00003  -0.00046  -0.00049  -0.03144
   D18       -0.00321   0.00000  -0.00007  -0.00009  -0.00016  -0.00337
   D19        3.13396   0.00000  -0.00033  -0.00020  -0.00053   3.13343
   D20       -3.12014  -0.00001  -0.00022   0.00009  -0.00013  -3.12028
   D21        0.02366   0.00000  -0.00012   0.00028   0.00017   0.02382
   D22        0.00090  -0.00001   0.00004  -0.00014  -0.00009   0.00081
   D23       -3.13848   0.00000   0.00015   0.00005   0.00021  -3.13828
   D24        0.00437   0.00001   0.00007   0.00029   0.00036   0.00473
   D25       -3.03431   0.00001   0.00025   0.00051   0.00076  -3.03355
   D26       -3.13315   0.00001   0.00031   0.00039   0.00070  -3.13245
   D27        0.11136   0.00001   0.00049   0.00061   0.00110   0.11246
   D28        0.00184   0.00001   0.00000   0.00033   0.00033   0.00216
   D29       -3.13953   0.00001  -0.00010   0.00014   0.00004  -3.13950
   D30        3.14122   0.00001  -0.00011   0.00014   0.00003   3.14124
   D31       -0.00016   0.00000  -0.00021  -0.00006  -0.00026  -0.00042
   D32       -0.00376  -0.00001  -0.00004  -0.00038  -0.00042  -0.00417
   D33        3.03814  -0.00001  -0.00019  -0.00061  -0.00080   3.03735
   D34        3.13761  -0.00001   0.00006  -0.00018  -0.00012   3.13750
   D35       -0.10367   0.00000  -0.00009  -0.00041  -0.00050  -0.10417
   D36        1.66311  -0.00001  -0.00077  -0.00148  -0.00225   1.66086
   D37       -2.93551   0.00003  -0.00101  -0.00132  -0.00233  -2.93784
   D38        0.06636   0.00001  -0.00139  -0.00148  -0.00287   0.06350
   D39       -1.42059   0.00000  -0.00152  -0.00148  -0.00300  -1.42359
   D40       -1.35727  -0.00001  -0.00057  -0.00121  -0.00178  -1.35905
   D41        0.32730   0.00003  -0.00081  -0.00105  -0.00186   0.32543
   D42       -2.95402   0.00001  -0.00119  -0.00121  -0.00240  -2.95642
   D43        1.84221  -0.00001  -0.00132  -0.00121  -0.00253   1.83969
   D44        1.08783   0.00000   0.00002   0.00004   0.00006   1.08789
   D45       -3.07934   0.00000   0.00000   0.00005   0.00006  -3.07928
   D46       -1.02738   0.00000   0.00002   0.00000   0.00002  -1.02736
   D47       -1.01481   0.00000   0.00003   0.00003   0.00007  -1.01474
   D48        1.10121   0.00000   0.00002   0.00005   0.00007   1.10128
   D49       -3.13002   0.00000   0.00003   0.00000   0.00003  -3.12999
   D50       -3.10360   0.00000  -0.00001   0.00002   0.00000  -3.10360
   D51       -0.98758   0.00000  -0.00003   0.00003   0.00000  -0.98758
   D52        1.06438   0.00000  -0.00002  -0.00002  -0.00004   1.06434
   D53       -1.04679   0.00000  -0.00025   0.00023  -0.00002  -1.04682
   D54        1.07160   0.00000  -0.00030   0.00017  -0.00013   1.07147
   D55       -3.12715   0.00000  -0.00037   0.00020  -0.00016  -3.12732
   D56        3.10909   0.00000  -0.00020   0.00022   0.00002   3.10911
   D57       -1.05571   0.00000  -0.00025   0.00016  -0.00009  -1.05580
   D58        1.02872   0.00000  -0.00032   0.00020  -0.00012   1.02860
   D59        1.07878   0.00000  -0.00031   0.00023  -0.00008   1.07870
   D60       -3.08602   0.00000  -0.00036   0.00017  -0.00018  -3.08621
   D61       -1.00159   0.00000  -0.00043   0.00021  -0.00022  -1.00181
   D62       -0.98085   0.00000   0.00138  -0.00061   0.00077  -0.98008
   D63        2.11279   0.00000   0.00139  -0.00058   0.00080   2.11359
   D64       -3.11812  -0.00001   0.00132  -0.00058   0.00073  -3.11739
   D65       -0.02449   0.00000   0.00132  -0.00055   0.00077  -0.02373
   D66        1.10716   0.00001   0.00171  -0.00058   0.00113   1.10828
   D67       -2.08240   0.00001   0.00171  -0.00055   0.00116  -2.08124
   D68        2.95571  -0.00001  -0.00049  -0.00047  -0.00096   2.95475
   D69       -0.13469  -0.00001  -0.00049  -0.00051  -0.00100  -0.13569
   D70       -2.98108   0.00001   0.00029   0.00056   0.00085  -2.98023
   D71        0.11290   0.00002   0.00029   0.00059   0.00089   0.11379
   D72        0.06129   0.00000   0.00025   0.00018   0.00044   0.06173
   D73       -0.07698  -0.00002  -0.00023  -0.00034  -0.00057  -0.07755
   D74        2.26137   0.00003  -0.00155   0.00058  -0.00098   2.26039
   D75       -1.04049   0.00000  -0.00007  -0.00009  -0.00017  -1.04066
   D76        1.07995   0.00000  -0.00004  -0.00008  -0.00011   1.07983
   D77        3.10176   0.00000  -0.00004  -0.00006  -0.00010   3.10165
   D78       -3.13148   0.00000  -0.00004  -0.00007  -0.00011  -3.13159
   D79       -1.01104   0.00000   0.00000  -0.00006  -0.00006  -1.01110
   D80        1.01077   0.00000  -0.00001  -0.00004  -0.00005   1.01072
   D81        1.06822   0.00000  -0.00006  -0.00009  -0.00015   1.06807
   D82       -3.09453   0.00000  -0.00003  -0.00007  -0.00010  -3.09463
   D83       -1.07272   0.00000  -0.00003  -0.00006  -0.00009  -1.07281
   D84       -0.21579   0.00000  -0.00005   0.00039   0.00034  -0.21545
   D85        2.90339   0.00001   0.00014   0.00086   0.00100   2.90439
   D86       -2.33530   0.00000  -0.00010   0.00037   0.00027  -2.33502
   D87        0.78388   0.00001   0.00009   0.00085   0.00094   0.78482
   D88        1.92083   0.00000  -0.00003   0.00037   0.00034   1.92118
   D89       -1.24317   0.00001   0.00016   0.00085   0.00100  -1.24217
   D90        3.11836  -0.00001   0.00018  -0.00035  -0.00017   3.11819
   D91        0.01450   0.00000   0.00015   0.00010   0.00025   0.01475
   D92       -0.00370  -0.00002   0.00002  -0.00077  -0.00075  -0.00445
   D93       -3.10756   0.00000  -0.00001  -0.00031  -0.00032  -3.10788
   D94       -3.11668   0.00001  -0.00019   0.00015  -0.00004  -3.11673
   D95       -0.01234   0.00000  -0.00039  -0.00005  -0.00044  -0.01277
   D96        0.00790   0.00001  -0.00005   0.00051   0.00046   0.00837
   D97        3.11225   0.00000  -0.00025   0.00032   0.00007   3.11232
   D98       -0.00186   0.00002   0.00002   0.00076   0.00077  -0.00108
   D99       -2.90945   0.00001   0.00009  -0.00048  -0.00039  -2.90984
   D100       3.10525   0.00000   0.00005   0.00034   0.00039   3.10564
   D101       0.19766   0.00000   0.00012  -0.00089  -0.00077   0.19689
   D102      -0.00944   0.00000   0.00006  -0.00005   0.00000  -0.00944
   D103       3.07689  -0.00001  -0.00015  -0.00016  -0.00031   3.07658
   D104      -3.11381   0.00001   0.00026   0.00014   0.00040  -3.11342
   D105      -0.02748   0.00000   0.00005   0.00003   0.00008  -0.02740
   D106       0.00689  -0.00001  -0.00005  -0.00042  -0.00047   0.00642
   D107       2.91120   0.00001  -0.00006   0.00080   0.00074   2.91194
   D108      -3.08024   0.00000   0.00017  -0.00032  -0.00015  -3.08039
   D109      -0.17593   0.00002   0.00015   0.00091   0.00106  -0.17487
   D110      -0.44556   0.00001  -0.00008   0.00051   0.00043  -0.44513
   D111      -2.09029  -0.00001   0.00020   0.00003   0.00023  -2.09007
   D112       1.26060   0.00002   0.00014   0.00052   0.00067   1.26126
   D113       2.83154   0.00001   0.00022   0.00042   0.00064   2.83218
   D114       2.97390   0.00000  -0.00002  -0.00093  -0.00095   2.97295
   D115       1.32917  -0.00002   0.00026  -0.00141  -0.00115   1.32801
   D116      -1.60312   0.00000   0.00019  -0.00091  -0.00072  -1.60384
   D117      -0.03218   0.00000   0.00027  -0.00102  -0.00075  -0.03293
   D118      -1.06333   0.00000   0.00009   0.00003   0.00012  -1.06321
   D119       3.09291   0.00000   0.00004   0.00000   0.00004   3.09295
   D120       1.06832   0.00000   0.00007  -0.00004   0.00002   1.06834
   D121       1.04600   0.00000   0.00009   0.00002   0.00011   1.04611
   D122      -1.08094   0.00000   0.00004  -0.00001   0.00003  -1.08091
   D123      -3.10554   0.00000   0.00006  -0.00005   0.00001  -3.10553
   D124       3.13771   0.00000   0.00011   0.00003   0.00015   3.13786
   D125       1.01077   0.00000   0.00006   0.00000   0.00006   1.01083
   D126      -1.01383   0.00000   0.00008  -0.00004   0.00005  -1.01378
   D127       0.28414   0.00000   0.00149   0.00048   0.00197   0.28611
   D128      -2.86325   0.00000   0.00113   0.00044   0.00158  -2.86168
   D129       2.40882   0.00000   0.00155   0.00054   0.00209   2.41091
   D130      -0.73857   0.00000   0.00120   0.00050   0.00170  -0.73688
   D131      -1.84186   0.00000   0.00151   0.00052   0.00203  -1.83983
   D132       1.29393   0.00000   0.00116   0.00048   0.00163   1.29557
   D133      -3.14132  -0.00002  -0.00033  -0.00039  -0.00072   3.14114
   D134       0.01188  -0.00001  -0.00041  -0.00032  -0.00073   0.01115
   D135       0.00530  -0.00002  -0.00003  -0.00035  -0.00038   0.00492
   D136      -3.12469  -0.00001  -0.00010  -0.00028  -0.00038  -3.12507
   D137       3.14026   0.00002   0.00035   0.00046   0.00081   3.14107
   D138       0.01010   0.00000   0.00012   0.00016   0.00028   0.01037
   D139      -0.00577   0.00002   0.00008   0.00042   0.00050  -0.00527
   D140      -3.13594   0.00000  -0.00016   0.00013  -0.00003  -3.13597
   D141      -0.00294   0.00001  -0.00004   0.00015   0.00011  -0.00282
   D142       3.07002   0.00001   0.00069   0.00059   0.00127   3.07129
   D143       3.12812   0.00000   0.00003   0.00009   0.00012   3.12824
   D144      -0.08211   0.00001   0.00076   0.00053   0.00128  -0.08083
   D145       0.00420  -0.00001  -0.00011  -0.00035  -0.00046   0.00374
   D146      -3.12908  -0.00001  -0.00033  -0.00039  -0.00073  -3.12980
   D147       3.13436   0.00000   0.00013  -0.00005   0.00007   3.13443
   D148       0.00109   0.00000  -0.00010  -0.00010  -0.00020   0.00089
   D149      -0.00080   0.00000   0.00009   0.00012   0.00021  -0.00059
   D150      -3.07634   0.00001  -0.00060  -0.00028  -0.00089  -3.07723
   D151       3.13261   0.00000   0.00031   0.00017   0.00048   3.13309
   D152       0.05708   0.00001  -0.00038  -0.00024  -0.00062   0.05646
   D153      -1.42166   0.00001  -0.00067  -0.00003  -0.00070  -1.42236
   D154       0.47551   0.00000  -0.00064   0.00107   0.00043   0.47594
   D155       1.79120   0.00000  -0.00078   0.00048  -0.00030   1.79090
   D156       3.09810  -0.00002  -0.00114  -0.00064  -0.00178   3.09632
   D157       1.64014   0.00001   0.00017   0.00047   0.00064   1.64078
   D158      -2.74588   0.00000   0.00020   0.00157   0.00177  -2.74410
   D159      -1.43018  -0.00001   0.00006   0.00098   0.00104  -1.42915
   D160      -0.12328  -0.00002  -0.00030  -0.00014  -0.00044  -0.12372
   D161       0.04033   0.00001   0.00017   0.00010   0.00026   0.04059
   D162      -2.51604   0.00001   0.00051  -0.00062  -0.00012  -2.51616
   D163       1.92798  -0.00002  -0.00080   0.00146   0.00065   1.92864
   D164       0.03607   0.00000  -0.00095   0.00041  -0.00054   0.03553
   D165      -1.30264  -0.00001  -0.00078   0.00095   0.00017  -1.30247
   D166      -2.60166   0.00001  -0.00033   0.00209   0.00177  -2.59989
   D167      -0.41591  -0.00002   0.00033   0.00055   0.00088  -0.41503
   D168      -2.30783   0.00000   0.00018  -0.00049  -0.00031  -2.30814
   D169       2.63665   0.00000   0.00035   0.00004   0.00040   2.63705
   D170       1.33763   0.00002   0.00081   0.00118   0.00199   1.33962
   D171       0.87038  -0.00002  -0.00071  -0.00027  -0.00099   0.86939
   D172      -2.29008  -0.00001  -0.00075  -0.00042  -0.00117  -2.29125
   D173       0.03272   0.00001   0.00010   0.00014   0.00024   0.03297
   D174      -3.11683   0.00000  -0.00006  -0.00037  -0.00043  -3.11726
   D175      -3.09104   0.00000   0.00014   0.00028   0.00041  -3.09063
   D176       0.04260   0.00000  -0.00003  -0.00023  -0.00026   0.04233
   D177      -1.13995   0.00000   0.00000   0.00027   0.00026  -1.13969
   D178       0.90144   0.00000  -0.00001   0.00026   0.00025   0.90170
   D179       3.02892   0.00000   0.00003   0.00022   0.00025   3.02917
   D180       1.98385   0.00000  -0.00003   0.00013   0.00009   1.98394
   D181      -2.25794   0.00000  -0.00004   0.00013   0.00008  -2.25786
   D182      -0.13047   0.00000   0.00000   0.00008   0.00008  -0.13039
   D183       3.09235   0.00001   0.00037   0.00046   0.00082   3.09318
   D184       1.37859  -0.00003   0.00050   0.00029   0.00079   1.37938
   D185      -1.63730  -0.00001   0.00090   0.00033   0.00123  -1.63607
   D186      -0.17696   0.00000   0.00090   0.00026   0.00116  -0.17580
   D187      -1.68994   0.00000  -0.00046  -0.00024  -0.00070  -1.69064
   D188       0.34751   0.00000  -0.00023  -0.00024  -0.00047   0.34705
   D189       2.41474   0.00000  -0.00030  -0.00033  -0.00063   2.41411
   D190       1.45960   0.00001  -0.00029   0.00026  -0.00003   1.45958
   D191      -2.78613   0.00001  -0.00006   0.00027   0.00021  -2.78592
   D192      -0.71891   0.00001  -0.00014   0.00018   0.00005  -0.71887
   D193       0.79887   0.00001   0.00012  -0.00022  -0.00010   0.79877
   D194      -2.37582   0.00000   0.00019   0.00004   0.00023  -2.37559
   D195      -1.26959   0.00001   0.00002  -0.00018  -0.00016  -1.26976
   D196       1.83890   0.00000   0.00009   0.00008   0.00017   1.83907
   D197       2.96208   0.00001  -0.00001  -0.00014  -0.00015   2.96193
   D198      -0.21261   0.00000   0.00006   0.00012   0.00018  -0.21243
   D199       1.23889   0.00000   0.00060   0.00155   0.00215   1.24104
   D200      -1.86744   0.00001   0.00052   0.00128   0.00180  -1.86564
   D201      -0.00899   0.00001  -0.00011  -0.00010  -0.00021  -0.00920
   D202      -2.98062   0.00001  -0.00011  -0.00005  -0.00016  -2.98078
   D203       3.09875   0.00000  -0.00004   0.00016   0.00013   3.09887
   D204       0.12712   0.00000  -0.00004   0.00022   0.00017   0.12729
   D205       2.01757  -0.00001  -0.00026  -0.00076  -0.00102   2.01655
   D206      -2.66648  -0.00001  -0.00060  -0.00049  -0.00109  -2.66757
   D207       0.33079  -0.00002  -0.00026  -0.00073  -0.00099   0.32980
   D208      -1.26584   0.00000  -0.00050  -0.00073  -0.00123  -1.26707
   D209      -2.28042   0.00000  -0.00131  -0.00037  -0.00168  -2.28210
   D210      -0.19175   0.00000  -0.00131  -0.00038  -0.00169  -0.19344
   D211       1.88542   0.00000  -0.00114  -0.00035  -0.00148   1.88393
   D212       1.02938   0.00000  -0.00133  -0.00032  -0.00165   1.02773
   D213       3.11805   0.00000  -0.00133  -0.00033  -0.00166   3.11638
   D214      -1.08797   0.00000  -0.00116  -0.00030  -0.00145  -1.08943
         Item               Value     Threshold  Converged?
 Maximum Force            0.000093     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.011829     0.001800     NO 
 RMS     Displacement     0.002305     0.001200     NO 
 Predicted change in Energy=-8.070196D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.556734   -3.116765   -2.601992
      2          6           0       -3.829766   -1.883956   -3.204303
      3          6           0       -2.469301   -1.639435   -2.612081
      4          6           0       -1.972475   -0.627973   -1.801981
      5          7           0       -1.389994   -2.518335   -2.794260
      6          6           0       -0.304106   -2.027703   -2.108267
      7          7           0       -0.625654   -0.881934   -1.491769
      8          6           0       -5.356420   -0.401546    0.167579
      9          6           0       -5.865474    0.853430    0.909536
     10          6           0       -5.118223    2.147472    0.493621
     11          6           0       -3.632583    2.025678    0.789583
     12          8           0       -3.186415    1.761675    1.939009
     13          8           0       -2.816320    2.163860   -0.284851
     14          6           0       -2.480589   -2.888725    4.075055
     15          6           0       -1.073324   -2.504890    4.583118
     16          6           0       -0.255084   -1.753298    3.564888
     17          6           0       -0.418325   -1.526787    2.207235
     18          7           0        0.928113   -1.071466    3.899933
     19          6           0        1.431595   -0.459150    2.778443
     20          7           0        0.633932   -0.724763    1.734102
     21          6           0        4.167520   -4.717975   -0.491688
     22          6           0        4.802721   -3.497467   -1.189831
     23          6           0        3.906549   -2.289003   -1.163928
     24          6           0        2.788310   -1.975001   -0.406735
     25          7           0        4.100600   -1.172981   -1.995444
     26          6           0        3.122841   -0.244806   -1.734173
     27          7           0        2.315506   -0.708775   -0.773898
     28          1           0       -5.547802   -3.232474   -3.056367
     29          1           0       -4.686825   -3.000571   -1.520294
     30          1           0       -3.998755   -4.045831   -2.780677
     31          1           0       -4.437035   -0.988121   -3.035943
     32          1           0       -3.750574   -2.004730   -4.294993
     33          1           0       -2.483521    0.247739   -1.434101
     34          1           0       -1.409974   -3.369095   -3.341615
     35          1           0        0.658242   -2.511296   -2.083296
     36          1           0       -4.301605   -0.597290    0.398340
     37          1           0       -5.454002   -0.280117   -0.920201
     38          1           0       -5.935839   -1.286668    0.461562
     39          1           0       -6.937569    0.990393    0.712582
     40          1           0       -5.747535    0.714494    1.991478
     41          1           0       -5.256729    2.355895   -0.572390
     42          1           0       -5.517874    2.994601    1.066921
     43          1           0       -3.055244   -1.997015    3.798732
     44          1           0       -3.031189   -3.421905    4.857997
     45          1           0       -2.421996   -3.548012    3.199714
     46          1           0       -1.177283   -1.885637    5.486589
     47          1           0       -0.537360   -3.415859    4.890502
     48          1           0       -1.216282   -1.849194    1.559621
     49          1           0        1.327086   -1.011533    4.828354
     50          1           0        2.299316    0.181846    2.742683
     51          1           0        3.963337   -4.509814    0.565698
     52          1           0        3.225749   -5.005740   -0.974405
     53          1           0        4.847015   -5.576266   -0.534733
     54          1           0        5.039343   -3.757377   -2.232367
     55          1           0        5.761007   -3.260686   -0.703896
     56          1           0        2.305997   -2.550404    0.364876
     57          1           0        4.836578   -1.073811   -2.683401
     58          1           0        3.007263    0.707500   -2.223273
     59          8           0       -0.644010    1.465840    0.539798
     60          1           0       -0.908494    1.331316    1.475264
     61          1           0       -1.760901    1.890829    0.005017
     62          6           0        3.645883    2.717965    0.992656
     63          8           0        3.020128    1.829649    1.631966
     64          7           0        2.996107    3.687781    0.263238
     65          6           0        1.539461    3.791651    0.202650
     66          6           0        0.931588    3.121705   -1.037730
     67          8           0        1.309067    1.956870   -1.401108
     68          7           0       -0.034994    3.812048   -1.681576
     69          1           0        1.117428    3.255602    1.059747
     70          1           0        1.243758    4.845715    0.268222
     71          1           0        3.550092    4.363819   -0.248312
     72          1           0       -0.307390    4.716768   -1.311323
     73          6           0       -0.863595    3.251342   -2.764624
     74          1           0       -0.877332    3.935814   -3.619887
     75          1           0       -0.430659    2.296798   -3.069249
     76          1           0       -1.882815    3.083431   -2.399175
     77          6           0        5.164588    2.794572    1.002627
     78          1           0        5.504237    3.031886    2.017578
     79          1           0        5.575425    1.813582    0.742332
     80          1           0        5.566496    3.546226    0.314873
     81         29           0        0.672033    0.227759   -0.109915
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974769      0.0703794      0.0644999
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5155.3144138721 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33952 LenP2D=  123268.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000150   -0.000079    0.000226 Ang=   0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47957105     A.U. after   15 cycles
            NFock= 15  Conv=0.29D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33952 LenP2D=  123268.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000009350    0.000000503    0.000011034
      3        6           0.000001369   -0.000014774   -0.000007597
      4        6          -0.000000446    0.000033685    0.000028265
      5        7           0.000008601   -0.000001366   -0.000002306
      6        6           0.000005262    0.000033566   -0.000014699
      7        7          -0.000002700   -0.000051867   -0.000066557
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001530   -0.000015365    0.000004639
     10        6           0.000005180    0.000011349   -0.000004405
     11        6          -0.000022238   -0.000006900    0.000017644
     12        8           0.000063504    0.000021736   -0.000023709
     13        8           0.000108390    0.000013646   -0.000028052
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000007367    0.000000106   -0.000003688
     16        6           0.000005428    0.000036161    0.000044222
     17        6          -0.000010376   -0.000053904   -0.000032911
     18        7           0.000017196   -0.000002374   -0.000033950
     19        6          -0.000012904   -0.000010546    0.000026820
     20        7          -0.000016177    0.000018653   -0.000023872
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000005419    0.000006947    0.000009368
     23        6          -0.000046818    0.000040291   -0.000012426
     24        6           0.000017611    0.000036882   -0.000008255
     25        7           0.000013228   -0.000051905   -0.000006025
     26        6           0.000013633    0.000075616    0.000030876
     27        7          -0.000004163   -0.000178127   -0.000006977
     28        1           0.000000801    0.000007452   -0.000000355
     29        1          -0.000002716    0.000002014   -0.000000423
     30        1          -0.000001540    0.000007920    0.000002690
     31        1           0.000000197    0.000005443   -0.000005081
     32        1          -0.000004639   -0.000008450   -0.000003159
     33        1          -0.000002822   -0.000002328   -0.000003114
     34        1          -0.000000289    0.000001499   -0.000003791
     35        1           0.000000580   -0.000000787    0.000004287
     36        1           0.000000098   -0.000000382    0.000000519
     37        1          -0.000000714    0.000002037    0.000000115
     38        1          -0.000003682   -0.000004439   -0.000003655
     39        1          -0.000003444    0.000000265    0.000000049
     40        1           0.000001325    0.000000557   -0.000001251
     41        1          -0.000000488   -0.000000218   -0.000000533
     42        1          -0.000002871    0.000002584   -0.000002141
     43        1           0.000000246   -0.000000831   -0.000000706
     44        1           0.000000074   -0.000001340    0.000000795
     45        1           0.000001823    0.000000292    0.000001607
     46        1          -0.000005096   -0.000004057    0.000002267
     47        1           0.000000295    0.000000114   -0.000005832
     48        1          -0.000004744    0.000000429   -0.000005302
     49        1          -0.000002516    0.000004946    0.000001204
     50        1          -0.000017250   -0.000014202   -0.000006716
     51        1          -0.000001669   -0.000000739   -0.000000821
     52        1          -0.000002764    0.000004779   -0.000000486
     53        1          -0.000001467    0.000002316    0.000000341
     54        1          -0.000000178   -0.000000958   -0.000002062
     55        1           0.000000282   -0.000003690   -0.000001385
     56        1          -0.000006254   -0.000005675    0.000004601
     57        1           0.000002790    0.000002812   -0.000000721
     58        1          -0.000000687   -0.000008363   -0.000009540
     59        8           0.000083175    0.000115635   -0.000068653
     60        1          -0.000157117   -0.000088496    0.000028282
     61        1          -0.000048565   -0.000015393    0.000026813
     62        6           0.000019871    0.000032399   -0.000037878
     63        8          -0.000010263   -0.000025861    0.000014367
     64        7           0.000009286   -0.000019557    0.000029892
     65        6          -0.000015957   -0.000002332   -0.000008748
     66        6           0.000112299    0.000085336    0.000065040
     67        8          -0.000026682   -0.000115429   -0.000081708
     68        7          -0.000070447   -0.000032376    0.000026991
     69        1          -0.000006697    0.000008580    0.000001445
     70        1           0.000000902    0.000002408   -0.000004889
     71        1          -0.000005514   -0.000004031   -0.000009958
     72        1           0.000010521    0.000004052   -0.000002454
     73        6           0.000014353   -0.000016245   -0.000025316
     74        1          -0.000000495    0.000003942    0.000005412
     75        1          -0.000002529    0.000005139    0.000002497
     76        1          -0.000001515    0.000008096    0.000003492
     77        6           0.000001533   -0.000006869   -0.000005482
     78        1           0.000001579   -0.000000203    0.000001717
     79        1          -0.000000533    0.000000434    0.000002577
     80        1           0.000000071    0.000001307    0.000004231
     81       29          -0.000028456    0.000158838    0.000174956
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000178127 RMS     0.000033168

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000095376 RMS     0.000014754
 Search for a local minimum.
 Step number  31 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31
 DE= -9.51D-07 DEPred=-8.07D-07 R= 1.18D+00
 Trust test= 1.18D+00 RLast= 1.80D-02 DXMaxT set to 1.80D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00085   0.00181   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00234   0.00322   0.00372   0.00450   0.00461
     Eigenvalues ---    0.00528   0.00541   0.00576   0.00720   0.00760
     Eigenvalues ---    0.00784   0.00905   0.01060   0.01269   0.01293
     Eigenvalues ---    0.01359   0.01408   0.01454   0.01503   0.01571
     Eigenvalues ---    0.01627   0.01710   0.01729   0.01802   0.01825
     Eigenvalues ---    0.01840   0.01897   0.01998   0.02033   0.02067
     Eigenvalues ---    0.02152   0.02217   0.02238   0.02272   0.02288
     Eigenvalues ---    0.02306   0.02514   0.02651   0.02903   0.03025
     Eigenvalues ---    0.03167   0.03341   0.03579   0.03810   0.03975
     Eigenvalues ---    0.04024   0.04049   0.04223   0.04266   0.04545
     Eigenvalues ---    0.04638   0.04720   0.04987   0.05309   0.05322
     Eigenvalues ---    0.05359   0.05376   0.05380   0.05399   0.05420
     Eigenvalues ---    0.05434   0.05488   0.05515   0.05518   0.05540
     Eigenvalues ---    0.05624   0.05922   0.06391   0.06734   0.06877
     Eigenvalues ---    0.07060   0.07392   0.07478   0.07590   0.07706
     Eigenvalues ---    0.08002   0.08289   0.08678   0.09013   0.09149
     Eigenvalues ---    0.09354   0.09474   0.09545   0.09824   0.10148
     Eigenvalues ---    0.10570   0.11171   0.11867   0.12322   0.12508
     Eigenvalues ---    0.12854   0.12954   0.13004   0.13442   0.13793
     Eigenvalues ---    0.14485   0.14795   0.15874   0.15936   0.15970
     Eigenvalues ---    0.15978   0.15984   0.15989   0.15995   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16003   0.16004   0.16007   0.16010   0.16015
     Eigenvalues ---    0.16016   0.16029   0.16038   0.16057   0.16094
     Eigenvalues ---    0.16504   0.16571   0.18297   0.19261   0.20203
     Eigenvalues ---    0.20982   0.21268   0.21801   0.22084   0.22208
     Eigenvalues ---    0.22341   0.22756   0.23001   0.23058   0.23472
     Eigenvalues ---    0.23546   0.23647   0.24387   0.24463   0.24744
     Eigenvalues ---    0.24950   0.25109   0.25365   0.25825   0.27320
     Eigenvalues ---    0.27726   0.28089   0.28122   0.28171   0.28202
     Eigenvalues ---    0.29507   0.30552   0.31422   0.31490   0.31668
     Eigenvalues ---    0.33134   0.33595   0.33630   0.33642   0.33688
     Eigenvalues ---    0.33697   0.33754   0.33763   0.33766   0.33838
     Eigenvalues ---    0.33863   0.33977   0.33981   0.34026   0.34043
     Eigenvalues ---    0.34054   0.34063   0.34083   0.34093   0.34102
     Eigenvalues ---    0.34123   0.34164   0.34173   0.34176   0.34224
     Eigenvalues ---    0.34230   0.34250   0.34261   0.34286   0.34440
     Eigenvalues ---    0.34605   0.35123   0.35507   0.35994   0.36307
     Eigenvalues ---    0.36316   0.36340   0.36346   0.36369   0.39197
     Eigenvalues ---    0.39325   0.39747   0.42400   0.42564   0.42693
     Eigenvalues ---    0.45132   0.45165   0.45259   0.45493   0.45595
     Eigenvalues ---    0.45607   0.45700   0.45760   0.48731   0.48990
     Eigenvalues ---    0.49037   0.49264   0.49805   0.54829   0.55030
     Eigenvalues ---    0.55392   0.55649   0.55972   0.71821   0.72100
     Eigenvalues ---    0.749261000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-2.79801645D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.22805    0.34555   -0.83638    0.09021    0.17257
 Iteration  1 RMS(Cart)=  0.00251291 RMS(Int)=  0.00000143
 Iteration  2 RMS(Cart)=  0.00000282 RMS(Int)=  0.00000063
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000063
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442  -0.00001   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977   0.00003   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00001   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385  -0.00001   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00000   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473   0.00000   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00000   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533  -0.00001   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00001   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93430  -0.00001   0.00001  -0.00001   0.00000   2.93430
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07052   0.00000  -0.00001   0.00000  -0.00002   2.07050
    R4        2.07563   0.00001  -0.00002   0.00000  -0.00002   2.07562
    R5        2.84175   0.00000  -0.00002   0.00001   0.00000   2.84174
    R6        2.06978   0.00000   0.00001   0.00000   0.00001   2.06980
    R7        2.07910   0.00000   0.00002  -0.00001   0.00001   2.07910
    R8        2.62268  -0.00003  -0.00002  -0.00003  -0.00005   2.62262
    R9        2.65273   0.00001   0.00004   0.00001   0.00005   2.65278
   R10        2.65549   0.00000  -0.00001   0.00001   0.00000   2.65549
   R11        2.03826   0.00000   0.00000  -0.00001  -0.00001   2.03825
   R12        2.59826   0.00000  -0.00004  -0.00002  -0.00006   2.59820
   R13        1.91207   0.00000   0.00001   0.00000   0.00001   1.91208
   R14        2.53269   0.00001   0.00004   0.00001   0.00005   2.53274
   R15        2.03582   0.00000  -0.00002   0.00000  -0.00002   2.03581
   R16        4.15092  -0.00006  -0.00109  -0.00120  -0.00229   4.14863
   R17        2.91814   0.00000   0.00003   0.00001   0.00004   2.91818
   R18        2.07371   0.00000   0.00002   0.00000   0.00002   2.07373
   R19        2.07658   0.00000   0.00002   0.00000   0.00002   2.07659
   R20        2.07491   0.00000   0.00000   0.00000   0.00000   2.07491
   R21        2.93116  -0.00001  -0.00021   0.00004  -0.00018   2.93098
   R22        2.07607   0.00000   0.00000   0.00000   0.00000   2.07607
   R23        2.07338   0.00000  -0.00001   0.00000   0.00000   2.07337
   R24        2.87186  -0.00001   0.00012  -0.00004   0.00009   2.87194
   R25        2.06923   0.00000   0.00003  -0.00001   0.00003   2.06926
   R26        2.07528   0.00000   0.00004  -0.00001   0.00003   2.07531
   R27        2.38281   0.00001  -0.00001   0.00006   0.00004   2.38286
   R28        2.56320   0.00002  -0.00002  -0.00004  -0.00006   2.56314
   R29        4.46759  -0.00007  -0.00072  -0.00255  -0.00328   4.46432
   R30        2.13169  -0.00009  -0.00010   0.00022   0.00012   2.13181
   R31        2.91891   0.00000  -0.00004   0.00002  -0.00002   2.91889
   R32        2.07158   0.00000   0.00001   0.00000   0.00001   2.07160
   R33        2.07047   0.00000   0.00001   0.00000   0.00000   2.07047
   R34        2.07381   0.00000   0.00000   0.00000   0.00000   2.07381
   R35        2.84791   0.00000   0.00002  -0.00001   0.00001   2.84792
   R36        2.07916   0.00000   0.00001   0.00000   0.00001   2.07918
   R37        2.08008   0.00000   0.00000   0.00000   0.00000   2.08008
   R38        2.61928  -0.00001  -0.00004   0.00001  -0.00004   2.61924
   R39        2.65713   0.00002   0.00006   0.00001   0.00007   2.65720
   R40        2.65528  -0.00002   0.00006  -0.00004   0.00002   2.65530
   R41        2.03537   0.00000   0.00001   0.00000   0.00001   2.03538
   R42        2.59531   0.00001   0.00000   0.00001   0.00002   2.59532
   R43        1.91296   0.00000   0.00000   0.00000   0.00000   1.91296
   R44        2.53355  -0.00002   0.00000   0.00000   0.00000   2.53355
   R45        2.03976   0.00000   0.00003   0.00000   0.00003   2.03979
   R46        3.92279   0.00001   0.00009   0.00007   0.00016   3.92295
   R47        2.91565  -0.00001  -0.00003   0.00000  -0.00003   2.91562
   R48        2.07275   0.00000   0.00001   0.00000   0.00001   2.07276
   R49        2.07247   0.00000   0.00001   0.00000   0.00001   2.07247
   R50        2.07029   0.00000   0.00000   0.00000   0.00000   2.07029
   R51        2.84351   0.00001   0.00000   0.00003   0.00003   2.84353
   R52        2.07906   0.00000   0.00000  -0.00001  -0.00001   2.07905
   R53        2.07914   0.00000   0.00001   0.00000   0.00001   2.07915
   R54        2.62012  -0.00001  -0.00003   0.00001  -0.00002   2.62010
   R55        2.65544   0.00003   0.00002   0.00002   0.00003   2.65547
   R56        2.64675   0.00003   0.00011   0.00002   0.00014   2.64689
   R57        2.03451   0.00000  -0.00001   0.00000  -0.00001   2.03450
   R58        2.59504  -0.00002   0.00002  -0.00003   0.00000   2.59504
   R59        1.91300   0.00000   0.00000   0.00000   0.00000   1.91300
   R60        2.52771  -0.00002  -0.00008   0.00000  -0.00008   2.52763
   R61        2.03483   0.00001  -0.00001   0.00001   0.00000   2.03483
   R62        3.78840  -0.00002   0.00015  -0.00024  -0.00009   3.78832
   R63        1.85458  -0.00003   0.00005   0.00000   0.00006   1.85463
   R64        2.47406  -0.00003   0.00056  -0.00065  -0.00009   2.47397
   R65        3.62854  -0.00002  -0.00052  -0.00003  -0.00056   3.62798
   R66        2.38240  -0.00001   0.00003  -0.00001   0.00001   2.38241
   R67        2.60124   0.00002  -0.00008   0.00002  -0.00006   2.60118
   R68        2.87365   0.00000   0.00002   0.00001   0.00003   2.87368
   R69        6.29983   0.00001   0.00361   0.00299   0.00661   6.30644
   R70        2.76203   0.00001   0.00001  -0.00001   0.00000   2.76203
   R71        1.91377   0.00000   0.00000   0.00000   0.00000   1.91377
   R72        2.90113   0.00000   0.00000   0.00003   0.00002   2.90116
   R73        2.07016   0.00001   0.00000   0.00000   0.00000   2.07016
   R74        2.07250   0.00000   0.00002   0.00000   0.00001   2.07251
   R75        2.41366  -0.00010  -0.00004  -0.00008  -0.00012   2.41354
   R76        2.55315   0.00006   0.00001   0.00006   0.00007   2.55322
   R77        4.25202   0.00006   0.00127   0.00138   0.00265   4.25467
   R78        1.91768  -0.00001   0.00000  -0.00001  -0.00001   1.91767
   R79        2.78628  -0.00002   0.00009  -0.00005   0.00005   2.78633
   R80        2.07023   0.00000  -0.00001   0.00000  -0.00001   2.07022
   R81        2.06265   0.00000  -0.00001   0.00001   0.00000   2.06265
   R82        2.07057   0.00000   0.00001   0.00000   0.00001   2.07058
   R83        2.07165   0.00000   0.00000   0.00000   0.00000   2.07165
   R84        2.06913   0.00000  -0.00001   0.00000  -0.00001   2.06912
   R85        2.06968   0.00000   0.00001   0.00000   0.00001   2.06968
    A1        1.92436   0.00001  -0.00005   0.00003  -0.00002   1.92433
    A2        1.93300   0.00000   0.00005  -0.00002   0.00003   1.93303
    A3        1.95048   0.00001  -0.00007   0.00000  -0.00007   1.95041
    A4        1.88916   0.00000   0.00001  -0.00001   0.00000   1.88916
    A5        1.87813  -0.00001   0.00008   0.00000   0.00008   1.87820
    A6        1.88664   0.00000  -0.00001   0.00000  -0.00002   1.88663
    A7        1.98220  -0.00001   0.00007  -0.00005   0.00001   1.98221
    A8        1.90728   0.00000   0.00004  -0.00002   0.00002   1.90730
    A9        1.90825   0.00001  -0.00006   0.00004  -0.00003   1.90822
   A10        1.88396   0.00000   0.00008   0.00000   0.00008   1.88403
   A11        1.92106   0.00001  -0.00010   0.00005  -0.00006   1.92100
   A12        1.85675   0.00000  -0.00002   0.00000  -0.00002   1.85673
   A13        2.30803  -0.00002   0.00014  -0.00006   0.00008   2.30811
   A14        2.14441   0.00002  -0.00013   0.00007  -0.00006   2.14434
   A15        1.83052   0.00000  -0.00001  -0.00001  -0.00002   1.83050
   A16        1.91797   0.00001   0.00001   0.00001   0.00001   1.91799
   A17        2.24104  -0.00001   0.00000  -0.00006  -0.00006   2.24098
   A18        2.12416  -0.00001  -0.00001   0.00005   0.00005   2.12420
   A19        1.89553   0.00000   0.00002   0.00002   0.00003   1.89557
   A20        2.19132   0.00000  -0.00003   0.00000  -0.00002   2.19129
   A21        2.19633   0.00000   0.00001  -0.00002  -0.00001   2.19632
   A22        1.92312  -0.00001  -0.00002  -0.00001  -0.00003   1.92309
   A23        2.16142   0.00000  -0.00001   0.00002   0.00001   2.16143
   A24        2.19865   0.00001   0.00003  -0.00001   0.00002   2.19866
   A25        1.85762   0.00000   0.00001   0.00000   0.00000   1.85762
   A26        2.23166   0.00001   0.00020  -0.00016   0.00004   2.23170
   A27        2.18895  -0.00001  -0.00024   0.00014  -0.00010   2.18885
   A28        1.93992   0.00000  -0.00008   0.00002  -0.00006   1.93986
   A29        1.93536   0.00000   0.00004   0.00001   0.00005   1.93542
   A30        1.93107  -0.00001   0.00007  -0.00004   0.00003   1.93110
   A31        1.88939   0.00000   0.00002   0.00000   0.00002   1.88941
   A32        1.88299   0.00000  -0.00003   0.00001  -0.00002   1.88297
   A33        1.88311   0.00000  -0.00002   0.00001  -0.00002   1.88309
   A34        1.97182   0.00001  -0.00014   0.00008  -0.00006   1.97176
   A35        1.91440   0.00000   0.00001  -0.00002  -0.00001   1.91439
   A36        1.91288   0.00000  -0.00005  -0.00001  -0.00006   1.91283
   A37        1.89447   0.00000   0.00010  -0.00004   0.00006   1.89453
   A38        1.89471   0.00000   0.00010  -0.00001   0.00009   1.89480
   A39        1.87284   0.00000  -0.00002  -0.00001  -0.00002   1.87282
   A40        1.93037   0.00000   0.00014  -0.00003   0.00011   1.93047
   A41        1.93789   0.00000   0.00009  -0.00002   0.00008   1.93797
   A42        1.90524  -0.00001   0.00025  -0.00006   0.00019   1.90543
   A43        1.90551   0.00000  -0.00014   0.00001  -0.00013   1.90538
   A44        1.89221   0.00000  -0.00012   0.00004  -0.00008   1.89214
   A45        1.89164   0.00000  -0.00023   0.00006  -0.00017   1.89146
   A46        2.14148   0.00000  -0.00001  -0.00001  -0.00002   2.14146
   A47        2.01072   0.00001  -0.00004   0.00004   0.00000   2.01072
   A48        2.12995  -0.00001   0.00005  -0.00003   0.00002   2.12997
   A49        1.77240  -0.00004  -0.00005   0.00005   0.00000   1.77240
   A50        1.91223   0.00003   0.00009  -0.00013  -0.00004   1.91219
   A51        1.93732   0.00000   0.00002   0.00000   0.00002   1.93734
   A52        1.92168   0.00000   0.00001  -0.00001   0.00000   1.92168
   A53        1.94229   0.00000   0.00003   0.00000   0.00003   1.94232
   A54        1.88866   0.00000  -0.00005  -0.00001  -0.00005   1.88860
   A55        1.89190   0.00000  -0.00003   0.00001  -0.00002   1.89187
   A56        1.88017   0.00000   0.00001   0.00000   0.00002   1.88019
   A57        1.97834   0.00000   0.00009  -0.00002   0.00007   1.97841
   A58        1.90062   0.00000  -0.00002   0.00000  -0.00002   1.90059
   A59        1.90690   0.00000   0.00002   0.00001   0.00003   1.90693
   A60        1.90225   0.00000  -0.00005   0.00000  -0.00005   1.90219
   A61        1.91458   0.00000  -0.00004   0.00000  -0.00004   1.91454
   A62        1.85719   0.00000   0.00000   0.00001   0.00001   1.85720
   A63        2.31767   0.00001   0.00020  -0.00004   0.00016   2.31784
   A64        2.13852  -0.00001  -0.00017   0.00000  -0.00017   2.13835
   A65        1.82684   0.00000  -0.00003   0.00003   0.00000   1.82684
   A66        1.91230   0.00001   0.00004   0.00000   0.00003   1.91233
   A67        2.24885  -0.00001   0.00001  -0.00003  -0.00001   2.24884
   A68        2.12141   0.00000  -0.00004   0.00003  -0.00001   2.12139
   A69        1.90721  -0.00002   0.00002  -0.00005  -0.00004   1.90717
   A70        2.18817   0.00000  -0.00002   0.00002   0.00000   2.18817
   A71        2.18713   0.00001  -0.00001   0.00003   0.00003   2.18716
   A72        1.90672   0.00001   0.00000   0.00004   0.00004   1.90676
   A73        2.19756   0.00000  -0.00008  -0.00003  -0.00011   2.19746
   A74        2.17746  -0.00001   0.00007  -0.00002   0.00005   2.17751
   A75        1.87166   0.00000  -0.00002  -0.00001  -0.00003   1.87163
   A76        2.18313   0.00002   0.00013   0.00007   0.00020   2.18332
   A77        2.20202  -0.00002  -0.00005   0.00000  -0.00006   2.20196
   A78        1.94198   0.00000   0.00001   0.00000   0.00001   1.94199
   A79        1.94114   0.00001   0.00005   0.00000   0.00004   1.94118
   A80        1.92475   0.00000  -0.00001   0.00002   0.00000   1.92475
   A81        1.89047   0.00000  -0.00004   0.00000  -0.00004   1.89043
   A82        1.87760   0.00000   0.00000  -0.00001  -0.00002   1.87758
   A83        1.88573   0.00000   0.00000   0.00001   0.00001   1.88573
   A84        1.96310   0.00001   0.00013   0.00005   0.00018   1.96329
   A85        1.90757   0.00000   0.00003   0.00001   0.00004   1.90761
   A86        1.90601   0.00000  -0.00003  -0.00002  -0.00005   1.90596
   A87        1.91148   0.00000  -0.00003   0.00000  -0.00003   1.91145
   A88        1.91590  -0.00001  -0.00012  -0.00003  -0.00015   1.91575
   A89        1.85671   0.00000   0.00001  -0.00001   0.00000   1.85671
   A90        2.30719   0.00003   0.00021   0.00006   0.00027   2.30747
   A91        2.14768  -0.00002  -0.00023  -0.00006  -0.00029   2.14738
   A92        1.82830   0.00000   0.00001   0.00000   0.00001   1.82832
   A93        1.91117   0.00000  -0.00005   0.00001  -0.00004   1.91113
   A94        2.25451   0.00001   0.00003   0.00001   0.00004   2.25455
   A95        2.11745  -0.00001   0.00002  -0.00002   0.00000   2.11745
   A96        1.90276  -0.00001   0.00001  -0.00002  -0.00001   1.90275
   A97        2.18995   0.00000   0.00004  -0.00002   0.00002   2.18997
   A98        2.19042   0.00001  -0.00005   0.00004  -0.00001   2.19041
   A99        1.90910   0.00002  -0.00002   0.00004   0.00003   1.90913
   A100       2.19910   0.00000  -0.00003   0.00003   0.00000   2.19909
   A101       2.17496  -0.00001   0.00005  -0.00007  -0.00002   2.17494
   A102       1.87343  -0.00001   0.00003  -0.00003   0.00000   1.87343
   A103       2.22971  -0.00007  -0.00044   0.00004  -0.00040   2.22930
   A104       2.17795   0.00007   0.00042   0.00001   0.00043   2.17839
   A105       1.77618  -0.00005  -0.00032  -0.00033  -0.00065   1.77553
   A106       2.00298   0.00009   0.00033   0.00039   0.00072   2.00371
   A107       2.28603  -0.00003   0.00011   0.00022   0.00033   2.28636
   A108       2.00611   0.00007   0.00051   0.00073   0.00125   2.00736
   A109       2.13040  -0.00001   0.00006  -0.00003   0.00003   2.13043
   A110       2.12690   0.00002  -0.00010   0.00004  -0.00006   2.12684
   A111       2.02574   0.00000   0.00004  -0.00002   0.00002   2.02577
   A112       2.00779   0.00003  -0.00012   0.00025   0.00013   2.00791
   A113       2.14418  -0.00001   0.00010  -0.00005   0.00005   2.14423
   A114       2.07118   0.00001  -0.00006   0.00004  -0.00001   2.07116
   A115       2.06780   0.00000  -0.00005   0.00001  -0.00004   2.06776
   A116       1.97914   0.00000   0.00000   0.00000   0.00000   1.97914
   A117       1.89308   0.00001  -0.00003  -0.00001  -0.00004   1.89304
   A118       1.91191  -0.00001  -0.00001  -0.00002  -0.00004   1.91187
   A119       1.84010  -0.00001   0.00010   0.00001   0.00011   1.84021
   A120       1.94010   0.00001  -0.00003   0.00004   0.00001   1.94010
   A121       1.89615   0.00000  -0.00003  -0.00002  -0.00004   1.89611
   A122       2.10694   0.00001  -0.00008   0.00003  -0.00005   2.10689
   A123       2.03233  -0.00001   0.00001  -0.00007  -0.00006   2.03227
   A124       2.14343   0.00000   0.00007   0.00004   0.00011   2.14353
   A125       2.04193   0.00001  -0.00024  -0.00006  -0.00031   2.04163
   A126       2.06429   0.00000   0.00009  -0.00003   0.00006   2.06435
   A127       2.16251  -0.00001  -0.00007   0.00001  -0.00005   2.16246
   A128       2.04451   0.00001  -0.00003   0.00003   0.00000   2.04451
   A129       1.92080   0.00001  -0.00007   0.00001  -0.00006   1.92074
   A130       1.89090   0.00000  -0.00002   0.00002   0.00000   1.89090
   A131       1.91350   0.00000   0.00002   0.00004   0.00007   1.91357
   A132       1.91080   0.00000   0.00005  -0.00004   0.00001   1.91081
   A133       1.92247   0.00000  -0.00003  -0.00004  -0.00007   1.92239
   A134       1.90501  -0.00001   0.00004   0.00001   0.00006   1.90506
   A135       1.90329   0.00000  -0.00003   0.00003   0.00000   1.90329
   A136       1.90502   0.00000  -0.00002  -0.00002  -0.00004   1.90498
   A137       1.97898   0.00000   0.00003  -0.00001   0.00002   1.97901
   A138       1.87317   0.00000   0.00003   0.00000   0.00003   1.87320
   A139       1.89559   0.00000   0.00001   0.00001   0.00002   1.89561
   A140       1.90488   0.00000  -0.00002  -0.00001  -0.00003   1.90485
   A141       1.89250   0.00000   0.00013   0.00073   0.00086   1.89335
   A142       1.61076   0.00002  -0.00004   0.00042   0.00037   1.61113
   A143       1.70489   0.00001   0.00003   0.00006   0.00009   1.70498
   A144       1.76652   0.00002   0.00062   0.00045   0.00108   1.76760
   A145       1.66584   0.00004   0.00021   0.00009   0.00029   1.66614
   A146       1.55350  -0.00003   0.00026  -0.00020   0.00006   1.55356
   A147       1.33796   0.00000  -0.00023  -0.00040  -0.00062   1.33734
   A148       1.38993  -0.00001   0.00006  -0.00043  -0.00038   1.38955
   A149       1.50759  -0.00002  -0.00057  -0.00027  -0.00084   1.50675
   A150       1.56692  -0.00002  -0.00007  -0.00010  -0.00017   1.56675
   A151       1.46331  -0.00001  -0.00002  -0.00008  -0.00010   1.46320
   A152       1.29861  -0.00002  -0.00057  -0.00076  -0.00133   1.29728
   A153       3.15212   0.00001   0.00002  -0.00010  -0.00008   3.15204
   A154       3.23046  -0.00001  -0.00009   0.00033   0.00023   3.23070
   A155       3.65902   0.00002   0.00075   0.00118   0.00193   3.66096
   A156       3.31565   0.00003  -0.00002   0.00048   0.00046   3.31611
   A157       3.33411   0.00000   0.00036   0.00044   0.00079   3.33490
   A158       3.00588   0.00001   0.00001   0.00003   0.00004   3.00592
   A159       3.08445  -0.00003   0.00036  -0.00011   0.00025   3.08470
   A160       3.28185   0.00002   0.00052   0.00020   0.00072   3.28257
    D1        3.12178   0.00000   0.00031   0.00006   0.00037   3.12216
    D2        1.01733   0.00000   0.00013   0.00012   0.00025   1.01758
    D3       -1.00843   0.00000   0.00017   0.00011   0.00028  -1.00814
    D4        1.03126   0.00000   0.00030   0.00006   0.00036   1.03162
    D5       -1.07320   0.00000   0.00012   0.00012   0.00024  -1.07296
    D6       -3.09896   0.00000   0.00016   0.00011   0.00028  -3.09868
    D7       -1.07339   0.00000   0.00033   0.00008   0.00041  -1.07298
    D8        3.10533   0.00000   0.00015   0.00014   0.00029   3.10562
    D9        1.07958   0.00000   0.00019   0.00013   0.00032   1.07990
   D10       -1.94966   0.00000   0.00087   0.00096   0.00183  -1.94783
   D11        1.16515   0.00000   0.00099   0.00072   0.00171   1.16686
   D12        0.16789   0.00000   0.00103   0.00089   0.00192   0.16981
   D13       -3.00048  -0.00001   0.00114   0.00065   0.00179  -2.99868
   D14        2.18757   0.00000   0.00099   0.00091   0.00190   2.18947
   D15       -0.98079  -0.00001   0.00110   0.00067   0.00178  -0.97902
   D16        3.11495   0.00000   0.00006  -0.00016  -0.00010   3.11485
   D17       -0.03144   0.00000  -0.00010  -0.00033  -0.00043  -0.03187
   D18       -0.00337   0.00001  -0.00003   0.00004   0.00001  -0.00336
   D19        3.13343   0.00000  -0.00020  -0.00012  -0.00032   3.13310
   D20       -3.12028   0.00000  -0.00006   0.00019   0.00013  -3.12015
   D21        0.02382   0.00000  -0.00006   0.00020   0.00014   0.02397
   D22        0.00081   0.00000   0.00003   0.00000   0.00003   0.00084
   D23       -3.13828   0.00000   0.00003   0.00002   0.00005  -3.13823
   D24        0.00473  -0.00001   0.00002  -0.00008  -0.00005   0.00468
   D25       -3.03355   0.00000   0.00039   0.00013   0.00052  -3.03303
   D26       -3.13245   0.00000   0.00017   0.00008   0.00025  -3.13219
   D27        0.11246   0.00000   0.00054   0.00029   0.00083   0.11329
   D28        0.00216   0.00000  -0.00002  -0.00005  -0.00007   0.00210
   D29       -3.13950   0.00000  -0.00006   0.00006  -0.00001  -3.13951
   D30        3.14124   0.00000  -0.00002  -0.00007  -0.00009   3.14116
   D31       -0.00042   0.00000  -0.00006   0.00004  -0.00002  -0.00044
   D32       -0.00417   0.00001   0.00000   0.00008   0.00007  -0.00410
   D33        3.03735   0.00000  -0.00032  -0.00015  -0.00047   3.03688
   D34        3.13750   0.00000   0.00004  -0.00003   0.00001   3.13750
   D35       -0.10417   0.00000  -0.00028  -0.00026  -0.00054  -0.10471
   D36        1.66086  -0.00002  -0.00036  -0.00077  -0.00112   1.65974
   D37       -2.93784   0.00002  -0.00014  -0.00048  -0.00062  -2.93846
   D38        0.06350   0.00000  -0.00066  -0.00067  -0.00134   0.06216
   D39       -1.42359   0.00001  -0.00071  -0.00066  -0.00137  -1.42496
   D40       -1.35905  -0.00002   0.00005  -0.00051  -0.00046  -1.35950
   D41        0.32543   0.00003   0.00027  -0.00022   0.00005   0.32548
   D42       -2.95642   0.00001  -0.00025  -0.00042  -0.00067  -2.95708
   D43        1.83969   0.00001  -0.00031  -0.00040  -0.00071   1.83898
   D44        1.08789   0.00000  -0.00016   0.00012  -0.00004   1.08785
   D45       -3.07928   0.00000  -0.00012   0.00012  -0.00001  -3.07928
   D46       -1.02736   0.00000  -0.00017   0.00009  -0.00007  -1.02743
   D47       -1.01474   0.00000  -0.00016   0.00011  -0.00006  -1.01480
   D48        1.10128   0.00000  -0.00013   0.00010  -0.00002   1.10126
   D49       -3.12999   0.00000  -0.00017   0.00008  -0.00009  -3.13008
   D50       -3.10360   0.00000  -0.00021   0.00012  -0.00009  -3.10369
   D51       -0.98758   0.00000  -0.00017   0.00011  -0.00006  -0.98764
   D52        1.06434   0.00000  -0.00021   0.00009  -0.00012   1.06422
   D53       -1.04682   0.00000  -0.00021   0.00014  -0.00007  -1.04689
   D54        1.07147   0.00000  -0.00023   0.00011  -0.00011   1.07136
   D55       -3.12732   0.00000  -0.00030   0.00014  -0.00016  -3.12748
   D56        3.10911   0.00000  -0.00020   0.00013  -0.00006   3.10904
   D57       -1.05580   0.00000  -0.00021   0.00011  -0.00010  -1.05590
   D58        1.02860   0.00000  -0.00029   0.00014  -0.00015   1.02845
   D59        1.07870   0.00000  -0.00029   0.00017  -0.00012   1.07858
   D60       -3.08621   0.00000  -0.00030   0.00014  -0.00016  -3.08637
   D61       -1.00181   0.00000  -0.00038   0.00017  -0.00021  -1.00202
   D62       -0.98008   0.00000   0.00140  -0.00063   0.00076  -0.97931
   D63        2.11359   0.00000   0.00137  -0.00055   0.00082   2.11441
   D64       -3.11739   0.00000   0.00128  -0.00059   0.00069  -3.11671
   D65       -0.02373   0.00000   0.00125  -0.00051   0.00075  -0.02298
   D66        1.10828   0.00000   0.00171  -0.00069   0.00101   1.10929
   D67       -2.08124   0.00000   0.00168  -0.00061   0.00107  -2.08016
   D68        2.95475   0.00000  -0.00052  -0.00024  -0.00076   2.95399
   D69       -0.13569   0.00000  -0.00049  -0.00033  -0.00082  -0.13651
   D70       -2.98023   0.00001   0.00073  -0.00002   0.00071  -2.97952
   D71        0.11379   0.00001   0.00070   0.00007   0.00077   0.11456
   D72        0.06173  -0.00001  -0.00023   0.00031   0.00008   0.06180
   D73       -0.07755  -0.00001  -0.00074  -0.00001  -0.00075  -0.07830
   D74        2.26039   0.00005  -0.00061   0.00022  -0.00040   2.25999
   D75       -1.04066   0.00000  -0.00003  -0.00005  -0.00008  -1.04074
   D76        1.07983   0.00000  -0.00005  -0.00007  -0.00012   1.07972
   D77        3.10165   0.00000  -0.00005  -0.00005  -0.00011   3.10155
   D78       -3.13159   0.00000   0.00001  -0.00004  -0.00003  -3.13162
   D79       -1.01110   0.00000  -0.00001  -0.00005  -0.00006  -1.01117
   D80        1.01072   0.00000  -0.00001  -0.00004  -0.00005   1.01066
   D81        1.06807   0.00000  -0.00003  -0.00004  -0.00007   1.06800
   D82       -3.09463   0.00000  -0.00005  -0.00006  -0.00011  -3.09473
   D83       -1.07281   0.00000  -0.00006  -0.00004  -0.00010  -1.07290
   D84       -0.21545   0.00001   0.00056   0.00070   0.00126  -0.21418
   D85        2.90439   0.00000   0.00061   0.00025   0.00086   2.90526
   D86       -2.33502   0.00001   0.00056   0.00072   0.00128  -2.33374
   D87        0.78482   0.00000   0.00061   0.00027   0.00088   0.78570
   D88        1.92118   0.00001   0.00062   0.00071   0.00132   1.92250
   D89       -1.24217   0.00000   0.00067   0.00026   0.00093  -1.24124
   D90        3.11819   0.00001   0.00023  -0.00010   0.00014   3.11832
   D91        0.01475   0.00000   0.00000  -0.00014  -0.00013   0.01462
   D92       -0.00445   0.00002   0.00019   0.00029   0.00048  -0.00396
   D93       -3.10788   0.00000  -0.00004   0.00025   0.00021  -3.10767
   D94       -3.11673   0.00000  -0.00016   0.00015  -0.00001  -3.11674
   D95       -0.01277   0.00000  -0.00030   0.00007  -0.00022  -0.01300
   D96        0.00837  -0.00001  -0.00012  -0.00019  -0.00031   0.00806
   D97        3.11232  -0.00001  -0.00026  -0.00027  -0.00052   3.11180
   D98       -0.00108  -0.00002  -0.00020  -0.00029  -0.00049  -0.00158
   D99       -2.90984  -0.00001  -0.00040  -0.00054  -0.00094  -2.91078
   D100       3.10564  -0.00001   0.00001  -0.00025  -0.00025   3.10540
   D101       0.19689   0.00000  -0.00019  -0.00050  -0.00069   0.19619
   D102      -0.00944   0.00000   0.00000   0.00002   0.00001  -0.00942
   D103       3.07658   0.00000  -0.00023  -0.00014  -0.00037   3.07621
   D104      -3.11342  -0.00001   0.00014   0.00009   0.00023  -3.11319
   D105      -0.02740  -0.00001  -0.00009  -0.00007  -0.00016  -0.02756
   D106       0.00642   0.00001   0.00012   0.00016   0.00029   0.00670
   D107       2.91194   0.00001   0.00036   0.00043   0.00078   2.91272
   D108      -3.08039   0.00002   0.00035   0.00032   0.00067  -3.07971
   D109      -0.17487   0.00001   0.00058   0.00059   0.00117  -0.17370
   D110      -0.44513   0.00001  -0.00039   0.00096   0.00057  -0.44455
   D111      -2.09007  -0.00002  -0.00042   0.00040  -0.00002  -2.09009
   D112       1.26126   0.00002  -0.00027   0.00098   0.00071   1.26198
   D113       2.83218   0.00000  -0.00039   0.00093   0.00053   2.83271
   D114       2.97295   0.00002  -0.00063   0.00066   0.00003   2.97298
   D115       1.32801  -0.00002  -0.00067   0.00010  -0.00057   1.32744
   D116      -1.60384   0.00002  -0.00051   0.00068   0.00017  -1.60367
   D117      -0.03293   0.00001  -0.00064   0.00063  -0.00001  -0.03294
   D118      -1.06321   0.00000   0.00017   0.00000   0.00017  -1.06304
   D119       3.09295   0.00000   0.00010  -0.00004   0.00007   3.09302
   D120       1.06834   0.00000   0.00008  -0.00002   0.00007   1.06841
   D121       1.04611   0.00000   0.00016  -0.00001   0.00015   1.04626
   D122      -1.08091   0.00000   0.00009  -0.00005   0.00004  -1.08087
   D123      -3.10553   0.00000   0.00007  -0.00002   0.00005  -3.10548
   D124       3.13786   0.00000   0.00018   0.00001   0.00019   3.13804
   D125       1.01083   0.00000   0.00011  -0.00003   0.00008   1.01091
   D126      -1.01378   0.00000   0.00009  -0.00001   0.00008  -1.01370
   D127       0.28611   0.00000   0.00071   0.00120   0.00191   0.28803
   D128      -2.86168  -0.00001   0.00015   0.00091   0.00106  -2.86062
   D129       2.41091   0.00000   0.00082   0.00124   0.00206   2.41297
   D130      -0.73688   0.00000   0.00025   0.00095   0.00120  -0.73567
   D131      -1.83983   0.00000   0.00074   0.00121   0.00196  -1.83787
   D132       1.29557  -0.00001   0.00018   0.00092   0.00110   1.29667
   D133       3.14114   0.00000  -0.00022  -0.00030  -0.00052   3.14062
   D134       0.01115   0.00000  -0.00062  -0.00022  -0.00084   0.01031
   D135       0.00492   0.00000   0.00027  -0.00005   0.00022   0.00515
   D136      -3.12507   0.00000  -0.00013   0.00004  -0.00009  -3.12516
   D137       3.14107   0.00000   0.00025   0.00011   0.00036   3.14143
   D138       0.01037   0.00000   0.00009   0.00022   0.00031   0.01068
   D139      -0.00527  -0.00001  -0.00018  -0.00011  -0.00029  -0.00556
   D140      -3.13597   0.00000  -0.00034   0.00000  -0.00035  -3.13631
   D141      -0.00282   0.00000  -0.00027   0.00020  -0.00007  -0.00290
   D142       3.07129   0.00000  -0.00004   0.00053   0.00048   3.07177
   D143       3.12824   0.00000   0.00009   0.00012   0.00021   3.12846
   D144      -0.08083   0.00000   0.00032   0.00045   0.00077  -0.08006
   D145       0.00374   0.00001   0.00002   0.00024   0.00026   0.00401
   D146      -3.12980   0.00000  -0.00030  -0.00008  -0.00038  -3.13018
   D147       3.13443   0.00000   0.00018   0.00013   0.00031   3.13475
   D148       0.00089   0.00000  -0.00014  -0.00019  -0.00033   0.00056
   D149      -0.00059  -0.00001   0.00015  -0.00027  -0.00012  -0.00071
   D150      -3.07723   0.00000  -0.00002  -0.00059  -0.00061  -3.07784
   D151       3.13309   0.00000   0.00047   0.00005   0.00052   3.13361
   D152       0.05646   0.00001   0.00030  -0.00027   0.00002   0.05648
   D153      -1.42236   0.00001  -0.00072   0.00079   0.00007  -1.42229
   D154       0.47594   0.00001  -0.00057   0.00157   0.00100   0.47694
   D155       1.79090   0.00000  -0.00084   0.00108   0.00024   1.79114
   D156       3.09632  -0.00001  -0.00133   0.00037  -0.00096   3.09536
   D157       1.64078   0.00001  -0.00048   0.00117   0.00070   1.64148
   D158      -2.74410   0.00001  -0.00033   0.00196   0.00162  -2.74248
   D159      -1.42915   0.00000  -0.00060   0.00147   0.00087  -1.42828
   D160      -0.12372  -0.00002  -0.00109   0.00075  -0.00034  -0.12406
   D161       0.04059   0.00001   0.00048   0.00007   0.00055   0.04114
   D162      -2.51616   0.00001   0.00032  -0.00030   0.00002  -2.51613
   D163       1.92864  -0.00001  -0.00006   0.00060   0.00054   1.92917
   D164       0.03553  -0.00001  -0.00023  -0.00011  -0.00034   0.03519
   D165      -1.30247   0.00000  -0.00001   0.00029   0.00029  -1.30218
   D166      -2.59989   0.00001   0.00056   0.00104   0.00161  -2.59829
   D167      -0.41503  -0.00002  -0.00014   0.00029   0.00015  -0.41488
   D168      -2.30814  -0.00001  -0.00030  -0.00042  -0.00072  -2.30886
   D169       2.63705  -0.00001  -0.00008  -0.00002  -0.00010   2.63695
   D170       1.33962   0.00000   0.00049   0.00074   0.00122   1.34085
   D171       0.86939  -0.00001  -0.00059  -0.00031  -0.00090   0.86849
   D172      -2.29125   0.00000  -0.00044  -0.00047  -0.00091  -2.29215
   D173       0.03297   0.00000   0.00021   0.00001   0.00022   0.03318
   D174      -3.11726   0.00000  -0.00045  -0.00019  -0.00064  -3.11790
   D175      -3.09063   0.00000   0.00007   0.00016   0.00023  -3.09040
   D176       0.04233  -0.00001  -0.00059  -0.00004  -0.00063   0.04170
   D177      -1.13969   0.00000  -0.00015   0.00018   0.00003  -1.13965
   D178       0.90170   0.00000  -0.00014   0.00018   0.00004   0.90174
   D179       3.02917  -0.00001  -0.00016   0.00015  -0.00001   3.02916
   D180       1.98394   0.00000  -0.00001   0.00003   0.00002   1.98397
   D181      -2.25786   0.00000   0.00000   0.00003   0.00003  -2.25783
   D182      -0.13039   0.00000  -0.00002   0.00000  -0.00002  -0.13041
   D183       3.09318   0.00002   0.00034   0.00071   0.00105   3.09422
   D184       1.37938  -0.00003   0.00008   0.00042   0.00050   1.37988
   D185      -1.63607  -0.00001   0.00062   0.00053   0.00115  -1.63492
   D186      -0.17580  -0.00001   0.00060   0.00045   0.00105  -0.17475
   D187      -1.69064   0.00000  -0.00045  -0.00002  -0.00048  -1.69111
   D188       0.34705   0.00000  -0.00035  -0.00001  -0.00036   0.34669
   D189       2.41411   0.00000  -0.00041  -0.00005  -0.00046   2.41365
   D190       1.45958   0.00001   0.00020   0.00018   0.00038   1.45995
   D191      -2.78592   0.00000   0.00031   0.00018   0.00049  -2.78543
   D192      -0.71887   0.00000   0.00025   0.00014   0.00039  -0.71847
   D193       0.79877   0.00002   0.00016   0.00025   0.00041   0.79918
   D194      -2.37559   0.00000   0.00001   0.00021   0.00022  -2.37537
   D195      -1.26976   0.00001   0.00013   0.00026   0.00039  -1.26937
   D196       1.83907   0.00000  -0.00002   0.00021   0.00020   1.83926
   D197       2.96193   0.00001   0.00012   0.00025   0.00037   2.96230
   D198      -0.21243   0.00000  -0.00003   0.00021   0.00018  -0.21225
   D199       1.24104   0.00000   0.00061   0.00063   0.00123   1.24227
   D200      -1.86564   0.00001   0.00077   0.00067   0.00144  -1.86420
   D201      -0.00920   0.00001   0.00017  -0.00006   0.00011  -0.00909
   D202      -2.98078   0.00001   0.00020  -0.00013   0.00007  -2.98071
   D203       3.09887   0.00000   0.00001  -0.00010  -0.00008   3.09879
   D204       0.12729   0.00000   0.00004  -0.00017  -0.00013   0.12716
   D205       2.01655  -0.00001  -0.00052  -0.00046  -0.00097   2.01558
   D206      -2.66757   0.00000  -0.00071  -0.00011  -0.00082  -2.66839
   D207       0.32980  -0.00002  -0.00049  -0.00046  -0.00095   0.32885
   D208      -1.26707   0.00000  -0.00049  -0.00047  -0.00096  -1.26802
   D209      -2.28210   0.00000  -0.00100  -0.00027  -0.00126  -2.28336
   D210      -0.19344   0.00000  -0.00099  -0.00030  -0.00128  -0.19473
   D211       1.88393  -0.00001  -0.00093  -0.00025  -0.00118   1.88275
   D212       1.02773   0.00000  -0.00098  -0.00033  -0.00131   1.02641
   D213       3.11638   0.00000  -0.00097  -0.00036  -0.00133   3.11505
   D214      -1.08943   0.00000  -0.00092  -0.00031  -0.00123  -1.09065
         Item               Value     Threshold  Converged?
 Maximum Force            0.000095     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.010639     0.001800     NO 
 RMS     Displacement     0.002512     0.001200     NO 
 Predicted change in Energy=-6.522053D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.558949   -3.115165   -2.599594
      2          6           0       -3.831124   -1.883876   -3.203979
      3          6           0       -2.470479   -1.639304   -2.612199
      4          6           0       -1.973329   -0.627880   -1.802295
      5          7           0       -1.391280   -2.518322   -2.794634
      6          6           0       -0.305175   -2.027823   -2.108953
      7          7           0       -0.626442   -0.881945   -1.492454
      8          6           0       -5.356417   -0.400050    0.170718
      9          6           0       -5.864786    0.856060    0.911266
     10          6           0       -5.117556    2.149261    0.493055
     11          6           0       -3.631701    2.027742    0.788282
     12          8           0       -3.184893    1.764591    1.937681
     13          8           0       -2.816057    2.165243   -0.286669
     14          6           0       -2.480318   -2.889187    4.076750
     15          6           0       -1.073346   -2.503661    4.584308
     16          6           0       -0.255732   -1.752404    3.565323
     17          6           0       -0.419646   -1.526178    2.207724
     18          7           0        0.927463   -1.070177    3.899720
     19          6           0        1.430448   -0.458265    2.777778
     20          7           0        0.632512   -0.724475    1.733798
     21          6           0        4.165331   -4.720680   -0.492672
     22          6           0        4.801715   -3.499267   -1.188112
     23          6           0        3.905304   -2.290944   -1.163085
     24          6           0        2.786422   -1.976677   -0.406968
     25          7           0        4.100704   -1.174774   -1.994117
     26          6           0        3.122850   -0.246412   -1.733881
     27          7           0        2.314376   -0.710207   -0.774540
     28          1           0       -5.549951   -3.231143   -3.054046
     29          1           0       -4.689281   -2.996931   -1.518155
     30          1           0       -4.001373   -4.044820   -2.776406
     31          1           0       -4.437809   -0.987335   -3.037227
     32          1           0       -3.751969   -2.006600   -4.294458
     33          1           0       -2.484155    0.248017   -1.434559
     34          1           0       -1.411495   -3.369084   -3.341985
     35          1           0        0.657117   -2.511517   -2.084220
     36          1           0       -4.301470   -0.595587    0.401097
     37          1           0       -5.454691   -0.280184   -0.917181
     38          1           0       -5.935731   -1.284694    0.466338
     39          1           0       -6.936988    0.992915    0.714818
     40          1           0       -5.746199    0.718530    1.993316
     41          1           0       -5.256558    2.356203   -0.573194
     42          1           0       -5.516638    2.997464    1.065194
     43          1           0       -3.055798   -1.998245    3.799640
     44          1           0       -3.030399   -3.422063    4.860265
     45          1           0       -2.421276   -3.549252    3.202026
     46          1           0       -1.177781   -1.883549    5.487142
     47          1           0       -0.536576   -3.413848    4.892602
     48          1           0       -1.217910   -1.848771    1.560572
     49          1           0        1.326615   -1.009614    4.828025
     50          1           0        2.297866    0.183146    2.741605
     51          1           0        3.958560   -4.513634    0.564434
     52          1           0        3.224798   -5.008351   -0.977859
     53          1           0        4.845259   -5.578671   -0.534927
     54          1           0        5.040858   -3.758010   -2.230356
     55          1           0        5.758789   -3.262680   -0.699685
     56          1           0        2.302996   -2.552086    0.363937
     57          1           0        4.837601   -1.075606   -2.681089
     58          1           0        3.008334    0.706174   -2.222688
     59          8           0       -0.644157    1.465762    0.537594
     60          1           0       -0.909247    1.332599    1.473115
     61          1           0       -1.760552    1.891719    0.002664
     62          6           0        3.647680    2.717805    0.993548
     63          8           0        3.021886    1.829312    1.632590
     64          7           0        2.998012    3.687362    0.263754
     65          6           0        1.541374    3.791003    0.202560
     66          6           0        0.934155    3.121343   -1.038310
     67          8           0        1.311695    1.956558   -1.401571
     68          7           0       -0.032097    3.811922   -1.682475
     69          1           0        1.119100    3.254695    1.059378
     70          1           0        1.245498    4.845013    0.268325
     71          1           0        3.552074    4.363879   -0.247081
     72          1           0       -0.304614    4.716597   -1.312219
     73          6           0       -0.860202    3.251442   -2.766054
     74          1           0       -0.874503    3.936707   -3.620663
     75          1           0       -0.426399    2.297566   -3.071543
     76          1           0       -1.879323    3.082349   -2.400856
     77          6           0        5.166372    2.794852    1.004355
     78          1           0        5.505395    3.032289    2.019485
     79          1           0        5.577592    1.813963    0.744295
     80          1           0        5.568468    3.546572    0.316777
     81         29           0        0.670824    0.226485   -0.111118
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974547      0.0703740      0.0644912
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5155.0261349995 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33950 LenP2D=  123254.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000098   -0.000009    0.000200 Ang=   0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47957223     A.U. after   14 cycles
            NFock= 14  Conv=0.39D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33950 LenP2D=  123254.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000014055   -0.000011375    0.000013259
      3        6           0.000020493    0.000002586    0.000008165
      4        6          -0.000008477    0.000003602    0.000020946
      5        7          -0.000005153    0.000005188   -0.000008226
      6        6           0.000000375    0.000020604   -0.000011474
      7        7          -0.000025226   -0.000024402   -0.000028501
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000006620    0.000018522    0.000013441
     10        6           0.000035869   -0.000048829   -0.000007326
     11        6          -0.000050493   -0.000000786    0.000004043
     12        8           0.000065175    0.000019708   -0.000011521
     13        8           0.000128217    0.000014507   -0.000006848
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000002213   -0.000006200   -0.000000638
     16        6          -0.000001610    0.000000511   -0.000012512
     17        6           0.000014131   -0.000012561    0.000015399
     18        7           0.000000116    0.000002011    0.000002121
     19        6          -0.000004717   -0.000015119   -0.000001451
     20        7          -0.000021709   -0.000005008   -0.000057237
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000003403    0.000006580   -0.000000467
     23        6           0.000001968    0.000017428   -0.000032898
     24        6           0.000005247    0.000019465    0.000037997
     25        7          -0.000025733   -0.000043421    0.000001817
     26        6           0.000055894    0.000032931    0.000012699
     27        7          -0.000018933   -0.000079585   -0.000035247
     28        1           0.000001102    0.000010159    0.000000160
     29        1          -0.000002973    0.000000863   -0.000003000
     30        1          -0.000003066    0.000012039    0.000005922
     31        1           0.000000663    0.000007435   -0.000011035
     32        1          -0.000006297   -0.000010840   -0.000006427
     33        1          -0.000002480    0.000003247   -0.000010637
     34        1           0.000001529    0.000002213   -0.000004897
     35        1           0.000005253   -0.000002725    0.000004354
     36        1          -0.000001031   -0.000001395    0.000004180
     37        1           0.000000423    0.000000995   -0.000002280
     38        1          -0.000005705   -0.000005110   -0.000005431
     39        1          -0.000002945   -0.000002651    0.000001241
     40        1           0.000002913   -0.000004244   -0.000003687
     41        1          -0.000002627    0.000008561   -0.000001974
     42        1          -0.000006288    0.000018888   -0.000004108
     43        1           0.000003616   -0.000000906   -0.000002218
     44        1           0.000001374   -0.000000550    0.000001959
     45        1           0.000004493    0.000001801    0.000000985
     46        1          -0.000005275    0.000000193    0.000002772
     47        1          -0.000002542    0.000000223   -0.000003740
     48        1           0.000001905    0.000009830   -0.000003290
     49        1           0.000004172    0.000008877    0.000006774
     50        1           0.000000716    0.000003256    0.000008712
     51        1           0.000000127   -0.000001727   -0.000000533
     52        1          -0.000000563    0.000002083    0.000001324
     53        1          -0.000002154    0.000001680    0.000000843
     54        1          -0.000001753    0.000002104    0.000000304
     55        1           0.000001060   -0.000001563    0.000003615
     56        1          -0.000001059   -0.000003003   -0.000006059
     57        1          -0.000000555    0.000007295    0.000005127
     58        1          -0.000006306   -0.000002882   -0.000004205
     59        8           0.000024517    0.000073718   -0.000091066
     60        1          -0.000127901   -0.000068580    0.000037243
     61        1          -0.000057589   -0.000012174    0.000023377
     62        6           0.000030221    0.000063273   -0.000050176
     63        8          -0.000012534   -0.000043917    0.000021384
     64        7           0.000003918   -0.000045112    0.000016886
     65        6          -0.000013490   -0.000013658   -0.000008834
     66        6           0.000093664    0.000091368    0.000030874
     67        8          -0.000043520   -0.000101397   -0.000063122
     68        7          -0.000073935   -0.000028506    0.000050929
     69        1          -0.000008644    0.000007933    0.000008580
     70        1          -0.000000110    0.000004456   -0.000003442
     71        1          -0.000003261    0.000000925    0.000002645
     72        1           0.000009130    0.000006718   -0.000007950
     73        6           0.000024735   -0.000019838   -0.000043620
     74        1          -0.000000219    0.000004822    0.000009095
     75        1          -0.000005085    0.000005579    0.000004385
     76        1          -0.000004181    0.000004396    0.000002778
     77        6          -0.000004852   -0.000009349    0.000001723
     78        1           0.000002195    0.000001016    0.000002643
     79        1           0.000002622    0.000002201    0.000000485
     80        1          -0.000002415    0.000001287    0.000003214
     81       29           0.000024822    0.000120921    0.000167278
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000167278 RMS     0.000028790

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000102176 RMS     0.000013000
 Search for a local minimum.
 Step number  32 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
 DE= -1.19D-06 DEPred=-6.52D-07 R= 1.82D+00
 TightC=F SS=  1.41D+00  RLast= 1.37D-02 DXNew= 3.0321D+00 4.1064D-02
 Trust test= 1.82D+00 RLast= 1.37D-02 DXMaxT set to 1.80D+00
 ITU=  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00087   0.00179   0.00229   0.00230   0.00231
     Eigenvalues ---    0.00233   0.00304   0.00365   0.00447   0.00466
     Eigenvalues ---    0.00528   0.00544   0.00565   0.00722   0.00765
     Eigenvalues ---    0.00785   0.00886   0.01027   0.01263   0.01282
     Eigenvalues ---    0.01371   0.01410   0.01452   0.01514   0.01545
     Eigenvalues ---    0.01631   0.01688   0.01731   0.01786   0.01826
     Eigenvalues ---    0.01841   0.01889   0.01930   0.02033   0.02051
     Eigenvalues ---    0.02185   0.02219   0.02235   0.02277   0.02299
     Eigenvalues ---    0.02363   0.02488   0.02593   0.02780   0.03019
     Eigenvalues ---    0.03332   0.03477   0.03595   0.03800   0.03969
     Eigenvalues ---    0.04018   0.04057   0.04223   0.04270   0.04572
     Eigenvalues ---    0.04702   0.04776   0.05002   0.05308   0.05325
     Eigenvalues ---    0.05353   0.05377   0.05378   0.05399   0.05420
     Eigenvalues ---    0.05425   0.05488   0.05515   0.05518   0.05541
     Eigenvalues ---    0.05628   0.05986   0.06379   0.06753   0.06872
     Eigenvalues ---    0.07087   0.07319   0.07399   0.07479   0.07632
     Eigenvalues ---    0.08003   0.08240   0.08449   0.09094   0.09157
     Eigenvalues ---    0.09357   0.09450   0.09527   0.09638   0.10133
     Eigenvalues ---    0.10468   0.10598   0.11863   0.12213   0.12487
     Eigenvalues ---    0.12859   0.12958   0.13000   0.13557   0.13763
     Eigenvalues ---    0.14432   0.15117   0.15875   0.15938   0.15960
     Eigenvalues ---    0.15978   0.15985   0.15989   0.15996   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16002
     Eigenvalues ---    0.16003   0.16005   0.16006   0.16010   0.16014
     Eigenvalues ---    0.16017   0.16030   0.16041   0.16057   0.16093
     Eigenvalues ---    0.16470   0.16672   0.18456   0.19486   0.20208
     Eigenvalues ---    0.21042   0.21286   0.21842   0.22058   0.22228
     Eigenvalues ---    0.22375   0.22768   0.23006   0.23063   0.23490
     Eigenvalues ---    0.23546   0.23709   0.24383   0.24460   0.24758
     Eigenvalues ---    0.24961   0.25115   0.25337   0.25964   0.27341
     Eigenvalues ---    0.27750   0.28089   0.28121   0.28166   0.28205
     Eigenvalues ---    0.29598   0.30569   0.31417   0.31491   0.31664
     Eigenvalues ---    0.32657   0.33595   0.33631   0.33644   0.33688
     Eigenvalues ---    0.33695   0.33755   0.33765   0.33768   0.33840
     Eigenvalues ---    0.33862   0.33978   0.33982   0.34025   0.34041
     Eigenvalues ---    0.34045   0.34058   0.34081   0.34094   0.34102
     Eigenvalues ---    0.34128   0.34164   0.34172   0.34175   0.34216
     Eigenvalues ---    0.34229   0.34249   0.34260   0.34287   0.34333
     Eigenvalues ---    0.34603   0.35137   0.35611   0.35990   0.36308
     Eigenvalues ---    0.36316   0.36331   0.36353   0.36372   0.39093
     Eigenvalues ---    0.39246   0.39726   0.42400   0.42508   0.42693
     Eigenvalues ---    0.45104   0.45162   0.45314   0.45493   0.45594
     Eigenvalues ---    0.45608   0.45702   0.45707   0.48730   0.48984
     Eigenvalues ---    0.49026   0.49268   0.50008   0.54825   0.55013
     Eigenvalues ---    0.55234   0.55699   0.56148   0.71398   0.71818
     Eigenvalues ---    0.748721000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-2.13621369D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.40623   -0.01204   -0.46641   -0.19852    0.27074
 Iteration  1 RMS(Cart)=  0.00175235 RMS(Int)=  0.00000085
 Iteration  2 RMS(Cart)=  0.00000142 RMS(Int)=  0.00000038
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000038
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442  -0.00002   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977   0.00003   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00000   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385  -0.00001   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00000   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473   0.00001   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00000   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00000   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00001   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93430  -0.00001  -0.00002  -0.00001  -0.00003   2.93427
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07050   0.00000  -0.00001   0.00000  -0.00001   2.07050
    R4        2.07562   0.00001  -0.00001   0.00001   0.00000   2.07562
    R5        2.84174   0.00000  -0.00002   0.00000  -0.00002   2.84173
    R6        2.06980   0.00000   0.00001   0.00000   0.00001   2.06981
    R7        2.07910   0.00000   0.00001  -0.00001  -0.00001   2.07910
    R8        2.62262  -0.00001  -0.00005  -0.00002  -0.00007   2.62255
    R9        2.65278   0.00000   0.00004   0.00000   0.00004   2.65282
   R10        2.65549   0.00000  -0.00001  -0.00001  -0.00001   2.65547
   R11        2.03825   0.00001   0.00001   0.00000   0.00001   2.03826
   R12        2.59820   0.00000  -0.00004  -0.00001  -0.00005   2.59815
   R13        1.91208   0.00000   0.00000   0.00000   0.00000   1.91208
   R14        2.53274   0.00001   0.00004   0.00000   0.00005   2.53279
   R15        2.03581   0.00000  -0.00001   0.00001   0.00000   2.03580
   R16        4.14863  -0.00002  -0.00161  -0.00071  -0.00232   4.14631
   R17        2.91818   0.00000   0.00004  -0.00001   0.00003   2.91821
   R18        2.07373   0.00000   0.00001   0.00000   0.00001   2.07374
   R19        2.07659   0.00000   0.00001   0.00000   0.00001   2.07660
   R20        2.07491   0.00000   0.00000   0.00000   0.00000   2.07490
   R21        2.93098   0.00001  -0.00015   0.00006  -0.00008   2.93090
   R22        2.07607   0.00000   0.00000   0.00000   0.00001   2.07607
   R23        2.07337   0.00000   0.00000   0.00000   0.00000   2.07338
   R24        2.87194  -0.00002   0.00007  -0.00005   0.00003   2.87197
   R25        2.06926  -0.00001   0.00002  -0.00001   0.00001   2.06927
   R26        2.07531   0.00000   0.00003  -0.00001   0.00001   2.07532
   R27        2.38286   0.00001   0.00003   0.00007   0.00009   2.38295
   R28        2.56314   0.00003  -0.00005  -0.00002  -0.00007   2.56307
   R29        4.46432  -0.00006  -0.00142  -0.00334  -0.00475   4.45956
   R30        2.13181  -0.00010  -0.00002   0.00032   0.00030   2.13211
   R31        2.91889   0.00000  -0.00002   0.00000  -0.00002   2.91887
   R32        2.07160   0.00000   0.00001   0.00000   0.00001   2.07161
   R33        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
   R34        2.07381   0.00000   0.00000   0.00000   0.00000   2.07381
   R35        2.84792   0.00000   0.00000  -0.00001  -0.00001   2.84791
   R36        2.07918   0.00000   0.00001   0.00000   0.00001   2.07918
   R37        2.08008   0.00000   0.00000   0.00000   0.00000   2.08008
   R38        2.61924   0.00000  -0.00004   0.00000  -0.00005   2.61920
   R39        2.65720   0.00000   0.00007  -0.00001   0.00006   2.65726
   R40        2.65530  -0.00001   0.00001  -0.00003  -0.00002   2.65528
   R41        2.03538   0.00000   0.00001   0.00000   0.00001   2.03539
   R42        2.59532   0.00001   0.00002   0.00002   0.00003   2.59536
   R43        1.91296   0.00000   0.00000   0.00000   0.00000   1.91296
   R44        2.53355  -0.00001  -0.00001  -0.00001  -0.00002   2.53353
   R45        2.03979   0.00000   0.00002   0.00000   0.00002   2.03981
   R46        3.92295   0.00002   0.00012   0.00023   0.00036   3.92331
   R47        2.91562   0.00000  -0.00004   0.00003  -0.00002   2.91560
   R48        2.07276   0.00000   0.00001   0.00000   0.00001   2.07277
   R49        2.07247   0.00000   0.00001   0.00000   0.00001   2.07248
   R50        2.07029   0.00000   0.00000   0.00000   0.00000   2.07030
   R51        2.84353   0.00000   0.00001   0.00001   0.00002   2.84355
   R52        2.07905   0.00000  -0.00001  -0.00001  -0.00001   2.07904
   R53        2.07915   0.00000   0.00001  -0.00001   0.00001   2.07916
   R54        2.62010  -0.00001  -0.00004  -0.00002  -0.00006   2.62004
   R55        2.65547   0.00002   0.00005   0.00001   0.00007   2.65554
   R56        2.64689   0.00001   0.00013  -0.00001   0.00012   2.64701
   R57        2.03450   0.00000   0.00000   0.00000   0.00000   2.03450
   R58        2.59504  -0.00002   0.00000  -0.00003  -0.00003   2.59501
   R59        1.91300   0.00000   0.00000   0.00000   0.00000   1.91300
   R60        2.52763   0.00001  -0.00008   0.00003  -0.00005   2.52758
   R61        2.03483   0.00000   0.00000   0.00000   0.00001   2.03483
   R62        3.78832  -0.00001  -0.00012  -0.00012  -0.00024   3.78808
   R63        1.85463  -0.00004   0.00001   0.00002   0.00003   1.85466
   R64        2.47397  -0.00004  -0.00016  -0.00055  -0.00071   2.47326
   R65        3.62798   0.00002  -0.00041   0.00001  -0.00040   3.62758
   R66        2.38241  -0.00002   0.00001  -0.00001   0.00000   2.38241
   R67        2.60118   0.00004  -0.00004   0.00003  -0.00001   2.60116
   R68        2.87368   0.00000   0.00002  -0.00001   0.00001   2.87369
   R69        6.30644   0.00001   0.00354   0.00059   0.00414   6.31058
   R70        2.76203   0.00001   0.00002   0.00001   0.00003   2.76206
   R71        1.91377   0.00000   0.00000   0.00000   0.00000   1.91377
   R72        2.90116   0.00000   0.00001   0.00001   0.00001   2.90117
   R73        2.07016   0.00000   0.00000   0.00001   0.00001   2.07017
   R74        2.07251   0.00000   0.00001  -0.00001   0.00000   2.07251
   R75        2.41354  -0.00008  -0.00011  -0.00007  -0.00018   2.41336
   R76        2.55322   0.00006   0.00006   0.00007   0.00014   2.55336
   R77        4.25467   0.00004   0.00148   0.00136   0.00284   4.25751
   R78        1.91767   0.00000  -0.00001   0.00000  -0.00001   1.91766
   R79        2.78633  -0.00003   0.00004  -0.00006  -0.00002   2.78630
   R80        2.07022   0.00000  -0.00001   0.00000  -0.00001   2.07022
   R81        2.06265   0.00000   0.00001   0.00001   0.00001   2.06266
   R82        2.07058   0.00000   0.00001   0.00001   0.00002   2.07060
   R83        2.07165   0.00000   0.00000  -0.00001  -0.00001   2.07164
   R84        2.06912   0.00000  -0.00001   0.00001   0.00000   2.06913
   R85        2.06968   0.00000   0.00000   0.00000   0.00000   2.06968
    A1        1.92433   0.00001  -0.00001   0.00003   0.00002   1.92435
    A2        1.93303   0.00000   0.00003  -0.00001   0.00002   1.93306
    A3        1.95041   0.00001  -0.00003   0.00002  -0.00001   1.95040
    A4        1.88916   0.00000  -0.00001  -0.00001  -0.00002   1.88914
    A5        1.87820  -0.00001   0.00003  -0.00003   0.00000   1.87820
    A6        1.88663   0.00000  -0.00002   0.00000  -0.00001   1.88661
    A7        1.98221  -0.00002  -0.00003  -0.00006  -0.00008   1.98212
    A8        1.90730   0.00001   0.00002  -0.00001   0.00001   1.90731
    A9        1.90822   0.00001   0.00000   0.00004   0.00004   1.90826
   A10        1.88403   0.00000   0.00004  -0.00003   0.00001   1.88405
   A11        1.92100   0.00001  -0.00002   0.00004   0.00002   1.92102
   A12        1.85673   0.00000  -0.00002   0.00002   0.00000   1.85673
   A13        2.30811  -0.00002   0.00006  -0.00011  -0.00005   2.30806
   A14        2.14434   0.00002  -0.00006   0.00009   0.00004   2.14438
   A15        1.83050   0.00000   0.00000   0.00001   0.00001   1.83051
   A16        1.91799   0.00000   0.00001  -0.00002  -0.00001   1.91798
   A17        2.24098   0.00000  -0.00003  -0.00001  -0.00004   2.24094
   A18        2.12420   0.00000   0.00002   0.00003   0.00005   2.12426
   A19        1.89557   0.00000   0.00001   0.00001   0.00002   1.89559
   A20        2.19129   0.00000  -0.00001   0.00001   0.00000   2.19129
   A21        2.19632   0.00000   0.00000  -0.00002  -0.00002   2.19630
   A22        1.92309   0.00000  -0.00002  -0.00003  -0.00004   1.92305
   A23        2.16143   0.00000  -0.00001   0.00003   0.00002   2.16145
   A24        2.19866   0.00000   0.00003   0.00000   0.00002   2.19869
   A25        1.85762   0.00000   0.00000   0.00003   0.00003   1.85765
   A26        2.23170   0.00000   0.00014  -0.00018  -0.00004   2.23166
   A27        2.18885   0.00000  -0.00016   0.00015  -0.00001   2.18884
   A28        1.93986   0.00001  -0.00005   0.00004  -0.00002   1.93984
   A29        1.93542   0.00000   0.00005   0.00000   0.00005   1.93546
   A30        1.93110  -0.00001   0.00002  -0.00005  -0.00003   1.93107
   A31        1.88941   0.00000   0.00001  -0.00001   0.00000   1.88941
   A32        1.88297   0.00000  -0.00001   0.00002   0.00001   1.88298
   A33        1.88309   0.00000  -0.00002   0.00001  -0.00001   1.88308
   A34        1.97176   0.00002  -0.00003   0.00008   0.00005   1.97181
   A35        1.91439   0.00000  -0.00001  -0.00001  -0.00002   1.91437
   A36        1.91283   0.00000  -0.00005   0.00000  -0.00005   1.91277
   A37        1.89453  -0.00001   0.00005  -0.00002   0.00003   1.89456
   A38        1.89480  -0.00001   0.00006  -0.00005   0.00001   1.89481
   A39        1.87282   0.00000  -0.00002   0.00000  -0.00002   1.87280
   A40        1.93047   0.00000   0.00010   0.00000   0.00010   1.93057
   A41        1.93797   0.00000   0.00007  -0.00002   0.00005   1.93801
   A42        1.90543  -0.00001   0.00014  -0.00011   0.00003   1.90546
   A43        1.90538   0.00000  -0.00009   0.00003  -0.00006   1.90532
   A44        1.89214   0.00001  -0.00008   0.00003  -0.00004   1.89209
   A45        1.89146   0.00001  -0.00015   0.00007  -0.00007   1.89139
   A46        2.14146   0.00001  -0.00002  -0.00004  -0.00006   2.14140
   A47        2.01072   0.00001   0.00001   0.00007   0.00007   2.01079
   A48        2.12997  -0.00002   0.00002  -0.00004  -0.00002   2.12995
   A49        1.77240  -0.00003  -0.00006   0.00020   0.00015   1.77254
   A50        1.91219   0.00001  -0.00003  -0.00011  -0.00014   1.91206
   A51        1.93734   0.00000   0.00002  -0.00002   0.00000   1.93734
   A52        1.92168   0.00000   0.00001   0.00001   0.00001   1.92169
   A53        1.94232  -0.00001   0.00002  -0.00002   0.00000   1.94232
   A54        1.88860   0.00000  -0.00004   0.00000  -0.00004   1.88857
   A55        1.89187   0.00000  -0.00002   0.00002   0.00000   1.89188
   A56        1.88019   0.00000   0.00002   0.00001   0.00002   1.88021
   A57        1.97841   0.00000   0.00005  -0.00006  -0.00002   1.97840
   A58        1.90059   0.00000  -0.00002   0.00000  -0.00002   1.90058
   A59        1.90693   0.00000   0.00002  -0.00001   0.00002   1.90695
   A60        1.90219   0.00000  -0.00004   0.00003  -0.00001   1.90218
   A61        1.91454   0.00000  -0.00003   0.00004   0.00001   1.91455
   A62        1.85720   0.00000   0.00001   0.00001   0.00002   1.85722
   A63        2.31784  -0.00001   0.00014  -0.00008   0.00006   2.31790
   A64        2.13835   0.00001  -0.00014   0.00009  -0.00005   2.13831
   A65        1.82684   0.00000  -0.00001  -0.00001  -0.00001   1.82683
   A66        1.91233   0.00000   0.00002   0.00001   0.00003   1.91236
   A67        2.24884  -0.00001  -0.00001  -0.00004  -0.00006   2.24878
   A68        2.12139   0.00001  -0.00001   0.00003   0.00003   2.12142
   A69        1.90717   0.00000  -0.00002   0.00000  -0.00002   1.90716
   A70        2.18817   0.00000  -0.00001   0.00000  -0.00001   2.18816
   A71        2.18716   0.00000   0.00002   0.00000   0.00002   2.18718
   A72        1.90676   0.00000   0.00001  -0.00002  -0.00001   1.90675
   A73        2.19746   0.00001  -0.00005   0.00001  -0.00004   2.19741
   A74        2.17751  -0.00001   0.00003   0.00001   0.00004   2.17755
   A75        1.87163   0.00000   0.00000   0.00001   0.00001   1.87164
   A76        2.18332   0.00000   0.00011   0.00001   0.00012   2.18344
   A77        2.20196   0.00000   0.00000   0.00005   0.00005   2.20201
   A78        1.94199   0.00000   0.00000   0.00000   0.00000   1.94199
   A79        1.94118   0.00000   0.00005  -0.00002   0.00004   1.94121
   A80        1.92475   0.00000   0.00000   0.00001   0.00001   1.92477
   A81        1.89043   0.00000  -0.00004   0.00001  -0.00003   1.89040
   A82        1.87758   0.00000   0.00000  -0.00001  -0.00001   1.87757
   A83        1.88573   0.00000  -0.00001   0.00001   0.00000   1.88573
   A84        1.96329  -0.00001   0.00011  -0.00003   0.00008   1.96336
   A85        1.90761   0.00000   0.00004   0.00001   0.00004   1.90765
   A86        1.90596   0.00000  -0.00001   0.00000  -0.00002   1.90595
   A87        1.91145   0.00000  -0.00003   0.00002  -0.00002   1.91143
   A88        1.91575   0.00000  -0.00011   0.00001  -0.00010   1.91565
   A89        1.85671   0.00000   0.00001   0.00000   0.00001   1.85673
   A90        2.30747   0.00000   0.00021  -0.00005   0.00016   2.30763
   A91        2.14738   0.00001  -0.00023   0.00007  -0.00016   2.14722
   A92        1.82832   0.00000   0.00001  -0.00002   0.00000   1.82831
   A93        1.91113   0.00001  -0.00004   0.00002  -0.00001   1.91111
   A94        2.25455   0.00000   0.00004  -0.00001   0.00003   2.25458
   A95        2.11745  -0.00001  -0.00001  -0.00001  -0.00002   2.11744
   A96        1.90275   0.00000   0.00000   0.00002   0.00001   1.90276
   A97        2.18997  -0.00001   0.00002  -0.00003  -0.00001   2.18995
   A98        2.19041   0.00001  -0.00001   0.00002   0.00000   2.19041
   A99        1.90913   0.00001   0.00001  -0.00001   0.00001   1.90914
   A100       2.19909   0.00000  -0.00001   0.00005   0.00004   2.19913
   A101       2.17494  -0.00001   0.00000  -0.00004  -0.00005   2.17490
   A102       1.87343  -0.00001   0.00001  -0.00001   0.00000   1.87343
   A103       2.22930  -0.00003  -0.00054   0.00001  -0.00053   2.22878
   A104       2.17839   0.00004   0.00051   0.00003   0.00054   2.17893
   A105       1.77553  -0.00003  -0.00026  -0.00035  -0.00061   1.77492
   A106       2.00371   0.00007   0.00078   0.00031   0.00109   2.00479
   A107       2.28636  -0.00003  -0.00004   0.00000  -0.00004   2.28632
   A108       2.00736   0.00004   0.00051   0.00096   0.00147   2.00882
   A109       2.13043  -0.00002   0.00001  -0.00003  -0.00002   2.13041
   A110       2.12684   0.00002  -0.00003   0.00004   0.00001   2.12685
   A111       2.02577  -0.00001   0.00002  -0.00001   0.00002   2.02578
   A112       2.00791   0.00003   0.00002   0.00057   0.00059   2.00851
   A113       2.14423  -0.00002   0.00003  -0.00005  -0.00002   2.14420
   A114       2.07116   0.00001  -0.00001   0.00004   0.00003   2.07120
   A115       2.06776   0.00001  -0.00003   0.00001  -0.00001   2.06774
   A116       1.97914   0.00000   0.00000  -0.00001  -0.00002   1.97913
   A117       1.89304   0.00001  -0.00003   0.00002   0.00000   1.89304
   A118       1.91187   0.00000   0.00000  -0.00002  -0.00002   1.91185
   A119       1.84021  -0.00001   0.00001   0.00001   0.00001   1.84023
   A120       1.94010   0.00001   0.00004   0.00000   0.00004   1.94015
   A121       1.89611   0.00000  -0.00002   0.00001  -0.00002   1.89609
   A122       2.10689   0.00001  -0.00006   0.00002  -0.00003   2.10685
   A123       2.03227  -0.00002  -0.00002  -0.00007  -0.00009   2.03218
   A124       2.14353   0.00000   0.00007   0.00004   0.00011   2.14364
   A125       2.04163   0.00001   0.00005  -0.00021  -0.00017   2.04146
   A126       2.06435  -0.00001   0.00004  -0.00004   0.00000   2.06435
   A127       2.16246   0.00000  -0.00006   0.00002  -0.00004   2.16242
   A128       2.04451   0.00001   0.00003   0.00001   0.00004   2.04454
   A129       1.92074   0.00001  -0.00001   0.00002   0.00001   1.92075
   A130       1.89090   0.00001  -0.00001   0.00003   0.00001   1.89091
   A131       1.91357   0.00000   0.00003   0.00003   0.00006   1.91363
   A132       1.91081  -0.00001   0.00001  -0.00004  -0.00003   1.91079
   A133       1.92239   0.00000  -0.00001  -0.00004  -0.00005   1.92234
   A134       1.90506  -0.00001  -0.00001   0.00000   0.00000   1.90506
   A135       1.90329   0.00000   0.00003  -0.00001   0.00001   1.90330
   A136       1.90498   0.00000  -0.00005   0.00004  -0.00001   1.90497
   A137       1.97901  -0.00001   0.00001  -0.00002  -0.00001   1.97899
   A138       1.87320   0.00000   0.00003  -0.00001   0.00002   1.87322
   A139       1.89561   0.00000   0.00002   0.00001   0.00003   1.89564
   A140       1.90485   0.00000  -0.00003   0.00000  -0.00003   1.90482
   A141       1.89335   0.00001   0.00035   0.00037   0.00072   1.89408
   A142       1.61113   0.00002   0.00021   0.00036   0.00058   1.61170
   A143       1.70498   0.00001   0.00007  -0.00014  -0.00007   1.70491
   A144       1.76760   0.00001   0.00068   0.00018   0.00086   1.76846
   A145       1.66614   0.00002   0.00036   0.00001   0.00037   1.66651
   A146       1.55356  -0.00002  -0.00006  -0.00012  -0.00018   1.55338
   A147       1.33734   0.00000  -0.00035  -0.00004  -0.00039   1.33695
   A148       1.38955  -0.00001  -0.00008  -0.00022  -0.00030   1.38925
   A149       1.50675   0.00000  -0.00058   0.00010  -0.00048   1.50627
   A150       1.56675  -0.00002  -0.00024  -0.00005  -0.00028   1.56647
   A151       1.46320  -0.00003  -0.00005  -0.00022  -0.00027   1.46294
   A152       1.29728  -0.00001  -0.00070  -0.00048  -0.00118   1.29610
   A153       3.15204   0.00001   0.00004   0.00053   0.00057   3.15261
   A154       3.23070   0.00001   0.00000   0.00033   0.00034   3.23103
   A155       3.66096   0.00002   0.00103   0.00055   0.00158   3.66254
   A156       3.31611   0.00003   0.00028   0.00022   0.00050   3.31662
   A157       3.33490  -0.00002   0.00030   0.00047   0.00077   3.33567
   A158       3.00592   0.00002   0.00016   0.00020   0.00036   3.00628
   A159       3.08470  -0.00004   0.00006  -0.00035  -0.00029   3.08441
   A160       3.28257   0.00002   0.00049   0.00005   0.00054   3.28311
    D1        3.12216   0.00000   0.00024   0.00000   0.00024   3.12240
    D2        1.01758   0.00000   0.00019   0.00009   0.00027   1.01785
    D3       -1.00814   0.00000   0.00019   0.00005   0.00024  -1.00790
    D4        1.03162   0.00000   0.00023   0.00001   0.00024   1.03186
    D5       -1.07296   0.00000   0.00018   0.00009   0.00027  -1.07269
    D6       -3.09868   0.00000   0.00018   0.00006   0.00024  -3.09844
    D7       -1.07298   0.00000   0.00025   0.00000   0.00025  -1.07274
    D8        3.10562   0.00000   0.00020   0.00008   0.00028   3.10590
    D9        1.07990   0.00000   0.00020   0.00005   0.00025   1.08015
   D10       -1.94783  -0.00001   0.00060   0.00021   0.00081  -1.94702
   D11        1.16686  -0.00001   0.00050  -0.00003   0.00047   1.16733
   D12        0.16981  -0.00001   0.00064   0.00013   0.00078   0.17059
   D13       -2.99868  -0.00001   0.00055  -0.00010   0.00044  -2.99824
   D14        2.18947  -0.00001   0.00064   0.00016   0.00080   2.19027
   D15       -0.97902  -0.00001   0.00054  -0.00008   0.00046  -0.97856
   D16        3.11485   0.00000  -0.00011  -0.00013  -0.00024   3.11461
   D17       -0.03187   0.00000  -0.00018  -0.00016  -0.00034  -0.03221
   D18       -0.00336   0.00001  -0.00002   0.00007   0.00005  -0.00331
   D19        3.13310   0.00000  -0.00009   0.00004  -0.00005   3.13305
   D20       -3.12015   0.00000   0.00000   0.00017   0.00017  -3.11998
   D21        0.02397   0.00000   0.00005   0.00015   0.00020   0.02417
   D22        0.00084   0.00000  -0.00007  -0.00002  -0.00009   0.00075
   D23       -3.13823   0.00000  -0.00002  -0.00003  -0.00005  -3.13828
   D24        0.00468  -0.00001   0.00011  -0.00011   0.00001   0.00468
   D25       -3.03303  -0.00001   0.00038  -0.00015   0.00023  -3.03280
   D26       -3.13219  -0.00001   0.00018  -0.00008   0.00010  -3.13209
   D27        0.11329  -0.00001   0.00044  -0.00012   0.00032   0.11361
   D28        0.00210   0.00000   0.00015  -0.00005   0.00010   0.00219
   D29       -3.13951   0.00000   0.00009   0.00008   0.00017  -3.13933
   D30        3.14116   0.00000   0.00010  -0.00003   0.00006   3.14122
   D31       -0.00044   0.00001   0.00004   0.00010   0.00014  -0.00031
   D32       -0.00410   0.00001  -0.00016   0.00009  -0.00007  -0.00416
   D33        3.03688   0.00001  -0.00039   0.00011  -0.00028   3.03660
   D34        3.13750   0.00000  -0.00010  -0.00004  -0.00014   3.13737
   D35       -0.10471   0.00000  -0.00033  -0.00002  -0.00035  -0.10506
   D36        1.65974  -0.00002  -0.00019  -0.00060  -0.00079   1.65895
   D37       -2.93846   0.00001   0.00029  -0.00043  -0.00014  -2.93860
   D38        0.06216  -0.00001  -0.00020  -0.00048  -0.00068   0.06148
   D39       -1.42496   0.00002  -0.00024  -0.00025  -0.00049  -1.42545
   D40       -1.35950  -0.00002   0.00011  -0.00064  -0.00053  -1.36003
   D41        0.32548   0.00001   0.00059  -0.00047   0.00012   0.32560
   D42       -2.95708  -0.00001   0.00010  -0.00052  -0.00042  -2.95751
   D43        1.83898   0.00002   0.00005  -0.00029  -0.00024   1.83874
   D44        1.08785   0.00000  -0.00016   0.00001  -0.00015   1.08769
   D45       -3.07928   0.00000  -0.00012   0.00003  -0.00010  -3.07938
   D46       -1.02743   0.00000  -0.00019   0.00003  -0.00016  -1.02759
   D47       -1.01480   0.00000  -0.00018   0.00000  -0.00018  -1.01497
   D48        1.10126   0.00000  -0.00013   0.00002  -0.00012   1.10114
   D49       -3.13008   0.00000  -0.00020   0.00002  -0.00018  -3.13026
   D50       -3.10369   0.00000  -0.00020   0.00002  -0.00017  -3.10386
   D51       -0.98764   0.00000  -0.00016   0.00004  -0.00012  -0.98776
   D52        1.06422   0.00000  -0.00022   0.00004  -0.00018   1.06403
   D53       -1.04689   0.00000  -0.00014   0.00012  -0.00003  -1.04691
   D54        1.07136   0.00000  -0.00014   0.00014  -0.00001   1.07135
   D55       -3.12748   0.00000  -0.00019   0.00014  -0.00005  -3.12753
   D56        3.10904   0.00000  -0.00015   0.00009  -0.00006   3.10899
   D57       -1.05590   0.00000  -0.00015   0.00011  -0.00004  -1.05594
   D58        1.02845   0.00000  -0.00020   0.00012  -0.00008   1.02837
   D59        1.07858   0.00000  -0.00018   0.00013  -0.00005   1.07852
   D60       -3.08637   0.00000  -0.00018   0.00015  -0.00003  -3.08640
   D61       -1.00202   0.00000  -0.00023   0.00016  -0.00008  -1.00209
   D62       -0.97931   0.00000   0.00072  -0.00008   0.00063  -0.97868
   D63        2.11441   0.00001   0.00082  -0.00040   0.00043   2.11484
   D64       -3.11671   0.00000   0.00062  -0.00007   0.00055  -3.11616
   D65       -0.02298   0.00001   0.00073  -0.00038   0.00034  -0.02264
   D66        1.10929  -0.00001   0.00090  -0.00020   0.00070   1.10999
   D67       -2.08016  -0.00001   0.00100  -0.00051   0.00049  -2.07967
   D68        2.95399   0.00001  -0.00040  -0.00014  -0.00054   2.95345
   D69       -0.13651   0.00001  -0.00051   0.00019  -0.00032  -0.13683
   D70       -2.97952   0.00000   0.00062   0.00023   0.00085  -2.97866
   D71        0.11456   0.00001   0.00072  -0.00008   0.00065   0.11520
   D72        0.06180  -0.00001  -0.00031  -0.00002  -0.00032   0.06148
   D73       -0.07830  -0.00001  -0.00085   0.00020  -0.00064  -0.07894
   D74        2.25999   0.00005   0.00004   0.00014   0.00018   2.26017
   D75       -1.04074   0.00000  -0.00007   0.00001  -0.00006  -1.04079
   D76        1.07972   0.00000  -0.00010   0.00001  -0.00009   1.07962
   D77        3.10155   0.00000  -0.00009   0.00001  -0.00008   3.10147
   D78       -3.13162   0.00000  -0.00004   0.00002  -0.00002  -3.13164
   D79       -1.01117   0.00000  -0.00007   0.00001  -0.00006  -1.01122
   D80        1.01066   0.00000  -0.00005   0.00002  -0.00004   1.01063
   D81        1.06800   0.00000  -0.00007   0.00002  -0.00005   1.06795
   D82       -3.09473   0.00000  -0.00010   0.00001  -0.00009  -3.09482
   D83       -1.07290   0.00000  -0.00009   0.00002  -0.00007  -1.07298
   D84       -0.21418   0.00000   0.00085   0.00068   0.00153  -0.21265
   D85        2.90526   0.00000   0.00084   0.00067   0.00151   2.90676
   D86       -2.33374   0.00000   0.00087   0.00071   0.00157  -2.33216
   D87        0.78570   0.00001   0.00086   0.00069   0.00155   0.78725
   D88        1.92250   0.00000   0.00089   0.00066   0.00155   1.92406
   D89       -1.24124   0.00000   0.00088   0.00064   0.00152  -1.23972
   D90        3.11832  -0.00001  -0.00012  -0.00019  -0.00031   3.11802
   D91        0.01462   0.00000  -0.00006  -0.00008  -0.00015   0.01447
   D92       -0.00396  -0.00001  -0.00011  -0.00017  -0.00028  -0.00424
   D93       -3.10767   0.00000  -0.00005  -0.00007  -0.00012  -3.10779
   D94       -3.11674   0.00001   0.00012   0.00010   0.00022  -3.11652
   D95       -0.01300   0.00001  -0.00011   0.00021   0.00009  -0.01290
   D96        0.00806   0.00001   0.00011   0.00008   0.00020   0.00825
   D97        3.11180   0.00001  -0.00012   0.00019   0.00007   3.11187
   D98       -0.00158   0.00001   0.00006   0.00020   0.00027  -0.00131
   D99       -2.91078   0.00001  -0.00042  -0.00009  -0.00051  -2.91129
   D100       3.10540   0.00000   0.00001   0.00011   0.00012   3.10552
   D101       0.19619   0.00000  -0.00047  -0.00019  -0.00065   0.19554
   D102      -0.00942   0.00000  -0.00008   0.00004  -0.00004  -0.00946
   D103       3.07621   0.00000  -0.00042   0.00017  -0.00024   3.07596
   D104      -3.11319   0.00000   0.00016  -0.00007   0.00009  -3.11310
   D105      -0.02756   0.00000  -0.00018   0.00006  -0.00012  -0.02768
   D106       0.00670   0.00000   0.00001  -0.00015  -0.00014   0.00657
   D107       2.91272   0.00000   0.00051   0.00015   0.00066   2.91338
   D108      -3.07971  -0.00001   0.00035  -0.00028   0.00007  -3.07964
   D109      -0.17370  -0.00001   0.00085   0.00002   0.00087  -0.17283
   D110      -0.44455   0.00001   0.00017   0.00042   0.00059  -0.44397
   D111      -2.09009  -0.00002  -0.00022  -0.00002  -0.00024  -2.09033
   D112       1.26198   0.00001   0.00023   0.00024   0.00047   1.26245
   D113       2.83271  -0.00001   0.00001   0.00022   0.00023   2.83294
   D114       2.97298   0.00001  -0.00041   0.00008  -0.00033   2.97265
   D115       1.32744  -0.00002  -0.00080  -0.00036  -0.00116   1.32629
   D116      -1.60367   0.00001  -0.00034  -0.00010  -0.00044  -1.60412
   D117      -0.03294  -0.00001  -0.00057  -0.00012  -0.00069  -0.03363
   D118      -1.06304   0.00000   0.00013   0.00004   0.00017  -1.06286
   D119       3.09302   0.00000   0.00008   0.00003   0.00011   3.09313
   D120       1.06841   0.00000   0.00006   0.00003   0.00009   1.06849
   D121       1.04626   0.00000   0.00012   0.00004   0.00016   1.04642
   D122      -1.08087   0.00000   0.00006   0.00003   0.00010  -1.08077
   D123      -3.10548   0.00000   0.00004   0.00003   0.00007  -3.10541
   D124       3.13804   0.00000   0.00013   0.00005   0.00018   3.13823
   D125       1.01091   0.00000   0.00008   0.00004   0.00012   1.01104
   D126      -1.01370   0.00000   0.00006   0.00004   0.00010  -1.01360
   D127       0.28803   0.00000   0.00036   0.00102   0.00139   0.28941
   D128      -2.86062   0.00000  -0.00001   0.00103   0.00102  -2.85960
   D129       2.41297  -0.00001   0.00046   0.00102   0.00148   2.41445
   D130      -0.73567   0.00000   0.00008   0.00104   0.00111  -0.73456
   D131      -1.83787   0.00000   0.00039   0.00104   0.00143  -1.83645
   D132       1.29667   0.00000   0.00001   0.00105   0.00106   1.29773
   D133       3.14062   0.00000  -0.00034   0.00001  -0.00033   3.14029
   D134       0.01031   0.00000  -0.00051   0.00005  -0.00047   0.00985
   D135       0.00515   0.00000  -0.00001   0.00000  -0.00001   0.00513
   D136      -3.12516   0.00000  -0.00019   0.00004  -0.00015  -3.12531
   D137       3.14143   0.00000   0.00026   0.00012   0.00038  -3.14137
   D138       0.01068   0.00000   0.00011   0.00015   0.00026   0.01095
   D139      -0.00556   0.00001  -0.00003   0.00013   0.00010  -0.00546
   D140      -3.13631   0.00000  -0.00017   0.00016  -0.00002  -3.13633
   D141      -0.00290   0.00000   0.00004  -0.00013  -0.00009  -0.00298
   D142       3.07177   0.00000  -0.00012   0.00036   0.00024   3.07201
   D143       3.12846   0.00000   0.00020  -0.00016   0.00004   3.12850
   D144      -0.08006   0.00000   0.00004   0.00033   0.00037  -0.07969
   D145       0.00401   0.00000   0.00005  -0.00022  -0.00016   0.00384
   D146      -3.13018   0.00000  -0.00031  -0.00002  -0.00034  -3.13052
   D147       3.13475   0.00000   0.00020  -0.00024  -0.00004   3.13471
   D148       0.00056   0.00000  -0.00017  -0.00005  -0.00021   0.00035
   D149      -0.00071   0.00000  -0.00006   0.00021   0.00015  -0.00056
   D150      -3.07784   0.00001   0.00015  -0.00026  -0.00011  -3.07795
   D151       3.13361   0.00000   0.00030   0.00002   0.00032   3.13393
   D152       0.05648   0.00000   0.00051  -0.00045   0.00006   0.05654
   D153      -1.42229   0.00000  -0.00003   0.00015   0.00012  -1.42217
   D154       0.47694   0.00002   0.00037   0.00057   0.00094   0.47788
   D155       1.79114   0.00001  -0.00007   0.00049   0.00042   1.79156
   D156       3.09536  -0.00001  -0.00068  -0.00001  -0.00070   3.09467
   D157       1.64148   0.00000  -0.00025   0.00072   0.00047   1.64195
   D158      -2.74248   0.00001   0.00015   0.00114   0.00129  -2.74119
   D159      -1.42828   0.00000  -0.00029   0.00106   0.00077  -1.42751
   D160      -0.12406  -0.00001  -0.00090   0.00056  -0.00035  -0.12440
   D161       0.04114   0.00000   0.00061  -0.00022   0.00039   0.04153
   D162      -2.51613   0.00001   0.00012  -0.00015  -0.00002  -2.51616
   D163       1.92917  -0.00001   0.00043  -0.00031   0.00012   1.92929
   D164       0.03519  -0.00001   0.00008  -0.00066  -0.00058   0.03461
   D165      -1.30218  -0.00001   0.00042  -0.00062  -0.00020  -1.30239
   D166      -2.59829   0.00000   0.00110  -0.00014   0.00096  -2.59732
   D167      -0.41488  -0.00001  -0.00030  -0.00012  -0.00042  -0.41530
   D168      -2.30886  -0.00002  -0.00064  -0.00048  -0.00112  -2.30998
   D169       2.63695  -0.00002  -0.00030  -0.00044  -0.00074   2.63621
   D170       1.34085  -0.00001   0.00038   0.00005   0.00043   1.34127
   D171       0.86849   0.00000  -0.00033  -0.00044  -0.00078   0.86772
   D172      -2.29215   0.00001  -0.00038  -0.00006  -0.00044  -2.29259
   D173       0.03318   0.00000   0.00017   0.00010   0.00027   0.03345
   D174      -3.11790   0.00000  -0.00062   0.00026  -0.00036  -3.11826
   D175      -3.09040   0.00000   0.00022  -0.00026  -0.00004  -3.09044
   D176       0.04170   0.00000  -0.00057  -0.00010  -0.00067   0.04103
   D177      -1.13965   0.00000  -0.00002  -0.00025  -0.00027  -1.13992
   D178       0.90174   0.00000   0.00000  -0.00025  -0.00025   0.90149
   D179       3.02916  -0.00001  -0.00007  -0.00023  -0.00031   3.02885
   D180       1.98397   0.00000  -0.00006   0.00011   0.00005   1.98401
   D181      -2.25783   0.00000  -0.00005   0.00011   0.00006  -2.25776
   D182      -0.13041   0.00000  -0.00011   0.00012   0.00001  -0.13040
   D183       3.09422   0.00002   0.00027   0.00099   0.00126   3.09548
   D184       1.37988  -0.00001  -0.00020   0.00090   0.00070   1.38058
   D185      -1.63492   0.00000   0.00027   0.00087   0.00114  -1.63378
   D186      -0.17475  -0.00002   0.00026   0.00065   0.00091  -0.17383
   D187      -1.69111   0.00001  -0.00033   0.00020  -0.00013  -1.69124
   D188       0.34669   0.00000  -0.00034   0.00022  -0.00012   0.34657
   D189       2.41365   0.00000  -0.00038   0.00023  -0.00015   2.41349
   D190       1.45995   0.00001   0.00046   0.00004   0.00050   1.46045
   D191      -2.78543  -0.00001   0.00045   0.00006   0.00051  -2.78493
   D192      -0.71847   0.00000   0.00040   0.00007   0.00047  -0.71800
   D193       0.79918   0.00001   0.00019   0.00019   0.00038   0.79957
   D194      -2.37537   0.00000   0.00009  -0.00008   0.00001  -2.37536
   D195      -1.26937   0.00000   0.00022   0.00017   0.00039  -1.26898
   D196       1.83926   0.00000   0.00012  -0.00010   0.00002   1.83928
   D197       2.96230   0.00001   0.00022   0.00016   0.00038   2.96268
   D198      -0.21225   0.00000   0.00012  -0.00012   0.00001  -0.21224
   D199       1.24227   0.00000   0.00060   0.00028   0.00088   1.24315
   D200      -1.86420   0.00001   0.00070   0.00057   0.00128  -1.86293
   D201      -0.00909   0.00001   0.00018   0.00007   0.00024  -0.00884
   D202      -2.98071   0.00001   0.00014   0.00014   0.00028  -2.98043
   D203       3.09879   0.00000   0.00007  -0.00021  -0.00014   3.09865
   D204       0.12716   0.00000   0.00003  -0.00014  -0.00010   0.12706
   D205       2.01558  -0.00001  -0.00053  -0.00057  -0.00110   2.01448
   D206      -2.66839   0.00001  -0.00047  -0.00019  -0.00066  -2.66905
   D207       0.32885  -0.00001  -0.00054  -0.00037  -0.00091   0.32795
   D208      -1.26802   0.00000  -0.00038  -0.00044  -0.00082  -1.26885
   D209      -2.28336   0.00000  -0.00052  -0.00044  -0.00096  -2.28432
   D210      -0.19473   0.00000  -0.00052  -0.00046  -0.00098  -0.19570
   D211       1.88275   0.00000  -0.00052  -0.00042  -0.00094   1.88181
   D212       1.02641   0.00000  -0.00056  -0.00036  -0.00092   1.02549
   D213       3.11505   0.00001  -0.00056  -0.00038  -0.00094   3.11411
   D214      -1.09065   0.00000  -0.00056  -0.00034  -0.00090  -1.09155
         Item               Value     Threshold  Converged?
 Maximum Force            0.000102     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.007859     0.001800     NO 
 RMS     Displacement     0.001752     0.001200     NO 
 Predicted change in Energy=-5.135204D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.560029   -3.114347   -2.598026
      2          6           0       -3.832077   -1.883636   -3.203392
      3          6           0       -2.471175   -1.639203   -2.612169
      4          6           0       -1.973719   -0.627930   -1.802329
      5          7           0       -1.392139   -2.518397   -2.794881
      6          6           0       -0.305789   -2.028082   -2.109508
      7          7           0       -0.626799   -0.882196   -1.492836
      8          6           0       -5.356215   -0.399351    0.172771
      9          6           0       -5.863812    0.857448    0.912711
     10          6           0       -5.116637    2.150167    0.493073
     11          6           0       -3.630579    2.028733    0.787386
     12          8           0       -3.183095    1.765740    1.936612
     13          8           0       -2.815569    2.165843   -0.288051
     14          6           0       -2.479778   -2.889584    4.077855
     15          6           0       -1.073321   -2.502290    4.585464
     16          6           0       -0.255915   -1.751719    3.565813
     17          6           0       -0.420219   -1.526058    2.208193
     18          7           0        0.927574   -1.069598    3.899512
     19          6           0        1.430173   -0.458094    2.777151
     20          7           0        0.631748   -0.724509    1.733610
     21          6           0        4.164373   -4.722120   -0.493329
     22          6           0        4.801662   -3.500058   -1.186777
     23          6           0        3.904995   -2.291899   -1.162490
     24          6           0        2.785575   -1.977559   -0.407260
     25          7           0        4.101147   -1.175693   -1.993358
     26          6           0        3.123268   -0.247198   -1.733780
     27          7           0        2.313935   -0.710969   -0.775188
     28          1           0       -5.551131   -3.230473   -3.052220
     29          1           0       -4.690169   -2.995351   -1.516650
     30          1           0       -4.002650   -4.044228   -2.774274
     31          1           0       -4.438426   -0.986808   -3.036930
     32          1           0       -3.753323   -2.006987   -4.293826
     33          1           0       -2.484364    0.248035   -1.434496
     34          1           0       -1.412615   -3.369147   -3.342244
     35          1           0        0.656480   -2.511836   -2.085143
     36          1           0       -4.301107   -0.594846    0.402480
     37          1           0       -5.455340   -0.280408   -0.915158
     38          1           0       -5.935431   -1.283650    0.469607
     39          1           0       -6.936131    0.994345    0.716914
     40          1           0       -5.744515    0.720659    1.994779
     41          1           0       -5.256272    2.356399   -0.573236
     42          1           0       -5.515197    2.998896    1.064812
     43          1           0       -3.055872   -1.999449    3.799412
     44          1           0       -3.029753   -3.421893    4.861828
     45          1           0       -2.419869   -3.550696    3.203980
     46          1           0       -1.178623   -1.881055    5.487430
     47          1           0       -0.535949   -3.411640    4.895175
     48          1           0       -1.218748   -1.848868    1.561471
     49          1           0        1.327077   -1.008767    4.827646
     50          1           0        2.297577    0.183322    2.740484
     51          1           0        3.955557   -4.515826    0.563527
     52          1           0        3.224825   -5.009794   -0.980428
     53          1           0        4.844649   -5.579872   -0.534854
     54          1           0        5.042746   -3.757966   -2.228775
     55          1           0        5.757790   -3.263554   -0.696449
     56          1           0        2.301396   -2.552973    0.363169
     57          1           0        4.838602   -1.076577   -2.679737
     58          1           0        3.009385    0.705557   -2.222409
     59          8           0       -0.644398    1.464943    0.536013
     60          1           0       -0.910339    1.332907    1.471469
     61          1           0       -1.759964    1.891465    0.000722
     62          6           0        3.648013    2.718725    0.994113
     63          8           0        3.022501    1.829514    1.632424
     64          7           0        2.998040    3.688099    0.264360
     65          6           0        1.541344    3.790860    0.202677
     66          6           0        0.935014    3.121325   -1.038703
     67          8           0        1.313121    1.956842   -1.402002
     68          7           0       -0.031461    3.811694   -1.682910
     69          1           0        1.119094    3.253935    1.059130
     70          1           0        1.244807    4.844663    0.268800
     71          1           0        3.551857    4.365443   -0.245640
     72          1           0       -0.304465    4.716130   -1.312448
     73          6           0       -0.859068    3.251099   -2.766792
     74          1           0       -0.874304    3.937006   -3.620867
     75          1           0       -0.424194    2.297972   -3.073115
     76          1           0       -1.877968    3.080524   -2.401638
     77          6           0        5.166664    2.796622    1.005469
     78          1           0        5.505212    3.033930    2.020784
     79          1           0        5.578514    1.816044    0.745224
     80          1           0        5.568565    3.548761    0.318236
     81         29           0        0.670045    0.225155   -0.112186
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974388      0.0703758      0.0644889
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5154.9127578462 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33949 LenP2D=  123249.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000065   -0.000021    0.000069 Ang=   0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47957306     A.U. after   14 cycles
            NFock= 14  Conv=0.39D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33949 LenP2D=  123249.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000012546   -0.000016372    0.000012609
      3        6           0.000025411    0.000026341    0.000014632
      4        6          -0.000009345   -0.000015043    0.000004306
      5        7          -0.000013414   -0.000004684   -0.000002806
      6        6          -0.000009657    0.000015111   -0.000020009
      7        7          -0.000027394   -0.000013050    0.000016804
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000006908    0.000039772    0.000012862
     10        6           0.000045114   -0.000087705   -0.000011721
     11        6          -0.000056191    0.000035889    0.000000296
     12        8           0.000057208    0.000003918   -0.000000270
     13        8           0.000088672    0.000015832    0.000019466
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000875   -0.000004967    0.000003664
     16        6           0.000039770    0.000014200   -0.000032817
     17        6          -0.000018172   -0.000034079    0.000021782
     18        7          -0.000023988   -0.000008500    0.000007832
     19        6          -0.000018965   -0.000015068   -0.000020683
     20        7           0.000036385    0.000012851   -0.000029354
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000001591    0.000004279   -0.000007057
     23        6           0.000029332   -0.000009755   -0.000008716
     24        6          -0.000017757    0.000000762    0.000051329
     25        7          -0.000020923   -0.000031350   -0.000018785
     26        6           0.000041710    0.000009655    0.000023931
     27        7          -0.000018233    0.000006757   -0.000066114
     28        1           0.000000595    0.000008973    0.000000662
     29        1          -0.000001435   -0.000000654   -0.000004694
     30        1          -0.000003279    0.000011224    0.000006549
     31        1           0.000002002    0.000008443   -0.000010468
     32        1          -0.000006103   -0.000009355   -0.000006445
     33        1           0.000001914    0.000008563   -0.000005198
     34        1           0.000002064    0.000000658   -0.000002930
     35        1           0.000005411   -0.000002121    0.000000606
     36        1          -0.000003688   -0.000000542    0.000004363
     37        1          -0.000000119   -0.000000141   -0.000004809
     38        1          -0.000004587   -0.000003798   -0.000004292
     39        1          -0.000000159   -0.000005447    0.000002024
     40        1           0.000003121   -0.000006294   -0.000003506
     41        1          -0.000003063    0.000011263   -0.000002823
     42        1          -0.000009834    0.000023021   -0.000003331
     43        1           0.000004502   -0.000000159   -0.000002297
     44        1           0.000002013   -0.000000368    0.000002083
     45        1           0.000004650    0.000002736    0.000000154
     46        1          -0.000003818    0.000000976    0.000003892
     47        1          -0.000002623    0.000000540   -0.000003137
     48        1           0.000001681    0.000006300   -0.000004002
     49        1           0.000005358    0.000005930    0.000004511
     50        1           0.000004611    0.000007517    0.000011917
     51        1           0.000001977   -0.000001710    0.000000226
     52        1           0.000001932   -0.000001391    0.000001740
     53        1          -0.000001767    0.000000948    0.000000830
     54        1          -0.000001922    0.000005069    0.000001834
     55        1           0.000001006    0.000000464    0.000007977
     56        1           0.000003502   -0.000002850   -0.000012265
     57        1           0.000001999    0.000006006    0.000002481
     58        1          -0.000008831   -0.000001777    0.000000380
     59        8          -0.000005979    0.000037347   -0.000077572
     60        1          -0.000093817   -0.000036086    0.000035929
     61        1          -0.000042309   -0.000029870   -0.000010257
     62        6           0.000031319    0.000076185   -0.000007322
     63        8          -0.000011961   -0.000040845    0.000003209
     64        7          -0.000004584   -0.000052473   -0.000010914
     65        6           0.000000368   -0.000024213   -0.000006101
     66        6           0.000037313    0.000068998   -0.000013405
     67        8          -0.000027943   -0.000048625   -0.000015132
     68        7          -0.000047481   -0.000015618    0.000052012
     69        1          -0.000006007    0.000003996    0.000013366
     70        1          -0.000000477    0.000003934   -0.000002311
     71        1          -0.000000345    0.000004716    0.000011890
     72        1           0.000004041    0.000007820   -0.000009840
     73        6           0.000022097   -0.000017390   -0.000037620
     74        1           0.000002178    0.000003640    0.000009114
     75        1          -0.000003488    0.000003697    0.000004779
     76        1          -0.000001093   -0.000004627   -0.000000234
     77        6          -0.000007684   -0.000012708   -0.000003615
     78        1           0.000005902    0.000000752    0.000000898
     79        1           0.000000171    0.000002027   -0.000001515
     80        1          -0.000003189    0.000000446    0.000000586
     81       29           0.000049563    0.000068702    0.000114727
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000114727 RMS     0.000023075

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000066752 RMS     0.000010171
 Search for a local minimum.
 Step number  33 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33
 DE= -8.23D-07 DEPred=-5.14D-07 R= 1.60D+00
 Trust test= 1.60D+00 RLast= 1.15D-02 DXMaxT set to 1.80D+00
 ITU=  0  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00088   0.00179   0.00229   0.00230   0.00231
     Eigenvalues ---    0.00233   0.00303   0.00359   0.00453   0.00467
     Eigenvalues ---    0.00523   0.00532   0.00551   0.00710   0.00722
     Eigenvalues ---    0.00781   0.00894   0.01085   0.01231   0.01282
     Eigenvalues ---    0.01367   0.01418   0.01423   0.01486   0.01523
     Eigenvalues ---    0.01656   0.01664   0.01729   0.01779   0.01825
     Eigenvalues ---    0.01848   0.01855   0.01925   0.02029   0.02050
     Eigenvalues ---    0.02180   0.02223   0.02240   0.02276   0.02298
     Eigenvalues ---    0.02341   0.02447   0.02600   0.02790   0.03049
     Eigenvalues ---    0.03345   0.03578   0.03619   0.03858   0.03975
     Eigenvalues ---    0.04017   0.04078   0.04242   0.04341   0.04552
     Eigenvalues ---    0.04699   0.04823   0.05052   0.05307   0.05317
     Eigenvalues ---    0.05331   0.05376   0.05379   0.05398   0.05420
     Eigenvalues ---    0.05423   0.05486   0.05514   0.05518   0.05542
     Eigenvalues ---    0.05684   0.05984   0.06314   0.06732   0.06877
     Eigenvalues ---    0.07035   0.07293   0.07406   0.07479   0.07625
     Eigenvalues ---    0.08056   0.08173   0.08361   0.09119   0.09213
     Eigenvalues ---    0.09370   0.09378   0.09496   0.09577   0.10094
     Eigenvalues ---    0.10287   0.10612   0.11865   0.12193   0.12508
     Eigenvalues ---    0.12862   0.12959   0.13000   0.13489   0.13826
     Eigenvalues ---    0.14404   0.15187   0.15858   0.15929   0.15948
     Eigenvalues ---    0.15978   0.15986   0.15988   0.15994   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16004   0.16005   0.16007   0.16011   0.16015
     Eigenvalues ---    0.16027   0.16034   0.16043   0.16054   0.16084
     Eigenvalues ---    0.16361   0.16557   0.18514   0.19523   0.20066
     Eigenvalues ---    0.21160   0.21279   0.21897   0.22127   0.22238
     Eigenvalues ---    0.22522   0.22765   0.23026   0.23076   0.23504
     Eigenvalues ---    0.23570   0.24004   0.24387   0.24495   0.24772
     Eigenvalues ---    0.24981   0.25236   0.25293   0.26020   0.27369
     Eigenvalues ---    0.27848   0.28080   0.28122   0.28154   0.28211
     Eigenvalues ---    0.29589   0.30499   0.31075   0.31441   0.31658
     Eigenvalues ---    0.31847   0.33595   0.33631   0.33645   0.33690
     Eigenvalues ---    0.33697   0.33756   0.33763   0.33771   0.33820
     Eigenvalues ---    0.33860   0.33980   0.33982   0.34022   0.34038
     Eigenvalues ---    0.34043   0.34059   0.34081   0.34094   0.34102
     Eigenvalues ---    0.34131   0.34165   0.34174   0.34179   0.34184
     Eigenvalues ---    0.34231   0.34236   0.34260   0.34288   0.34289
     Eigenvalues ---    0.34603   0.35164   0.35282   0.35990   0.36307
     Eigenvalues ---    0.36311   0.36332   0.36352   0.36370   0.39202
     Eigenvalues ---    0.39284   0.39730   0.42402   0.42505   0.42691
     Eigenvalues ---    0.45117   0.45161   0.45350   0.45492   0.45595
     Eigenvalues ---    0.45608   0.45701   0.45936   0.48744   0.48953
     Eigenvalues ---    0.49013   0.49257   0.49504   0.54839   0.54988
     Eigenvalues ---    0.55095   0.55709   0.55896   0.71225   0.71820
     Eigenvalues ---    0.747181000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-1.39141144D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.42415   -0.13082   -0.44751   -0.05071    0.20489
 Iteration  1 RMS(Cart)=  0.00146615 RMS(Int)=  0.00000070
 Iteration  2 RMS(Cart)=  0.00000111 RMS(Int)=  0.00000020
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000020
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442  -0.00002   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977   0.00002   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00000   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385  -0.00001   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00000   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473   0.00002   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00000   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00001   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00000   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93427  -0.00001  -0.00004   0.00000  -0.00004   2.93423
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07050   0.00000   0.00000   0.00000   0.00000   2.07050
    R4        2.07562   0.00001   0.00001   0.00001   0.00001   2.07563
    R5        2.84173   0.00000  -0.00001   0.00000  -0.00001   2.84171
    R6        2.06981   0.00000   0.00000  -0.00001   0.00000   2.06980
    R7        2.07910  -0.00001  -0.00001  -0.00001  -0.00001   2.07908
    R8        2.62255   0.00000  -0.00005   0.00001  -0.00005   2.62251
    R9        2.65282  -0.00001   0.00002  -0.00001   0.00000   2.65282
   R10        2.65547   0.00000  -0.00001  -0.00001  -0.00002   2.65545
   R11        2.03826   0.00000   0.00001  -0.00002  -0.00001   2.03825
   R12        2.59815   0.00000  -0.00002   0.00000  -0.00002   2.59813
   R13        1.91208   0.00000   0.00000   0.00000   0.00000   1.91208
   R14        2.53279   0.00000   0.00003   0.00000   0.00002   2.53281
   R15        2.03580   0.00000   0.00000   0.00000   0.00001   2.03581
   R16        4.14631   0.00002  -0.00113  -0.00027  -0.00141   4.14491
   R17        2.91821  -0.00001   0.00001  -0.00001   0.00000   2.91821
   R18        2.07374   0.00000   0.00000  -0.00001   0.00000   2.07374
   R19        2.07660   0.00000   0.00000  -0.00001   0.00000   2.07660
   R20        2.07490   0.00000   0.00000   0.00000  -0.00001   2.07490
   R21        2.93090   0.00002  -0.00003   0.00006   0.00003   2.93093
   R22        2.07607   0.00000   0.00001   0.00000   0.00000   2.07608
   R23        2.07338   0.00000   0.00000   0.00000   0.00000   2.07338
   R24        2.87197  -0.00003   0.00000  -0.00006  -0.00006   2.87191
   R25        2.06927  -0.00001   0.00000  -0.00001  -0.00001   2.06926
   R26        2.07532  -0.00001   0.00001  -0.00001   0.00000   2.07532
   R27        2.38295   0.00000   0.00005   0.00002   0.00006   2.38301
   R28        2.56307   0.00003  -0.00003   0.00003   0.00000   2.56308
   R29        4.45956  -0.00005  -0.00229  -0.00262  -0.00491   4.45466
   R30        2.13211  -0.00007   0.00006  -0.00021  -0.00015   2.13196
   R31        2.91887   0.00001   0.00000   0.00002   0.00002   2.91888
   R32        2.07161   0.00000   0.00000   0.00000   0.00000   2.07161
   R33        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
   R34        2.07381   0.00000   0.00000   0.00000   0.00000   2.07381
   R35        2.84791   0.00000  -0.00001   0.00000  -0.00001   2.84790
   R36        2.07918   0.00000   0.00000   0.00000   0.00000   2.07918
   R37        2.08008   0.00000   0.00000   0.00000   0.00000   2.08007
   R38        2.61920   0.00002  -0.00002   0.00001  -0.00001   2.61919
   R39        2.65726  -0.00002   0.00004  -0.00003   0.00001   2.65727
   R40        2.65528  -0.00001  -0.00003  -0.00001  -0.00004   2.65524
   R41        2.03539   0.00000   0.00000   0.00000   0.00000   2.03539
   R42        2.59536   0.00000   0.00002   0.00001   0.00003   2.59539
   R43        1.91296   0.00000   0.00000   0.00000   0.00000   1.91295
   R44        2.53353   0.00000  -0.00002   0.00000  -0.00002   2.53350
   R45        2.03981   0.00000   0.00000   0.00000   0.00000   2.03981
   R46        3.92331   0.00002   0.00017   0.00005   0.00022   3.92353
   R47        2.91560   0.00000  -0.00002   0.00002   0.00000   2.91560
   R48        2.07277   0.00000   0.00000   0.00000   0.00000   2.07277
   R49        2.07248   0.00000   0.00001   0.00000   0.00000   2.07248
   R50        2.07030   0.00000   0.00000   0.00000   0.00000   2.07030
   R51        2.84355   0.00000   0.00002  -0.00001   0.00001   2.84356
   R52        2.07904   0.00000  -0.00001   0.00000  -0.00001   2.07903
   R53        2.07916   0.00000   0.00001  -0.00001   0.00000   2.07916
   R54        2.62004   0.00000  -0.00003   0.00000  -0.00003   2.62000
   R55        2.65554   0.00001   0.00006  -0.00001   0.00005   2.65559
   R56        2.64701  -0.00001   0.00008  -0.00003   0.00006   2.64707
   R57        2.03450   0.00000   0.00000   0.00001   0.00001   2.03451
   R58        2.59501  -0.00002  -0.00003  -0.00002  -0.00005   2.59496
   R59        1.91300   0.00000   0.00000   0.00000   0.00000   1.91300
   R60        2.52758   0.00003  -0.00004   0.00003  -0.00001   2.52757
   R61        2.03483   0.00000   0.00001   0.00000   0.00001   2.03485
   R62        3.78808  -0.00001  -0.00025  -0.00016  -0.00041   3.78767
   R63        1.85466  -0.00003  -0.00001   0.00002   0.00000   1.85467
   R64        2.47326  -0.00002  -0.00047   0.00020  -0.00026   2.47300
   R65        3.62758   0.00004  -0.00016   0.00004  -0.00012   3.62746
   R66        2.38241  -0.00002  -0.00001  -0.00002  -0.00003   2.38238
   R67        2.60116   0.00004   0.00001   0.00003   0.00004   2.60121
   R68        2.87369   0.00000   0.00000   0.00000   0.00000   2.87369
   R69        6.31058   0.00001   0.00033   0.00200   0.00233   6.31291
   R70        2.76206   0.00001   0.00002   0.00002   0.00004   2.76210
   R71        1.91377   0.00000   0.00000   0.00000   0.00000   1.91376
   R72        2.90117   0.00000   0.00000   0.00002   0.00002   2.90119
   R73        2.07017   0.00000   0.00002  -0.00002   0.00000   2.07017
   R74        2.07251   0.00000   0.00000   0.00000   0.00000   2.07251
   R75        2.41336  -0.00003  -0.00013  -0.00002  -0.00015   2.41321
   R76        2.55336   0.00004   0.00010   0.00004   0.00014   2.55350
   R77        4.25751   0.00002   0.00111   0.00103   0.00214   4.25965
   R78        1.91766   0.00000  -0.00001   0.00000  -0.00001   1.91764
   R79        2.78630  -0.00003  -0.00004  -0.00005  -0.00009   2.78622
   R80        2.07022   0.00000   0.00000   0.00000   0.00000   2.07022
   R81        2.06266   0.00000   0.00001   0.00000   0.00002   2.06268
   R82        2.07060   0.00000   0.00001   0.00000   0.00001   2.07061
   R83        2.07164   0.00000   0.00000   0.00001   0.00000   2.07164
   R84        2.06913   0.00000   0.00000   0.00000   0.00000   2.06913
   R85        2.06968   0.00000   0.00000   0.00000   0.00000   2.06968
    A1        1.92435   0.00001   0.00004   0.00001   0.00005   1.92440
    A2        1.93306   0.00000   0.00001  -0.00001   0.00000   1.93306
    A3        1.95040   0.00001   0.00002   0.00002   0.00004   1.95044
    A4        1.88914   0.00000  -0.00002   0.00000  -0.00002   1.88912
    A5        1.87820  -0.00001  -0.00004  -0.00002  -0.00006   1.87814
    A6        1.88661   0.00000  -0.00001   0.00000  -0.00001   1.88661
    A7        1.98212  -0.00002  -0.00009  -0.00002  -0.00011   1.98202
    A8        1.90731   0.00001   0.00000  -0.00002  -0.00002   1.90729
    A9        1.90826   0.00001   0.00006   0.00004   0.00009   1.90835
   A10        1.88405   0.00000  -0.00002  -0.00004  -0.00006   1.88398
   A11        1.92102   0.00001   0.00005   0.00003   0.00009   1.92111
   A12        1.85673   0.00000   0.00000   0.00001   0.00001   1.85675
   A13        2.30806  -0.00003  -0.00006  -0.00009  -0.00015   2.30791
   A14        2.14438   0.00002   0.00005   0.00007   0.00012   2.14450
   A15        1.83051   0.00000   0.00000   0.00002   0.00002   1.83053
   A16        1.91798   0.00000   0.00001  -0.00002  -0.00001   1.91797
   A17        2.24094   0.00000  -0.00003  -0.00001  -0.00004   2.24090
   A18        2.12426   0.00000   0.00002   0.00003   0.00005   2.12431
   A19        1.89559   0.00000   0.00000  -0.00001  -0.00001   1.89558
   A20        2.19129   0.00000   0.00000   0.00002   0.00002   2.19132
   A21        2.19630   0.00000  -0.00001  -0.00001  -0.00001   2.19629
   A22        1.92305   0.00000  -0.00002   0.00000  -0.00002   1.92303
   A23        2.16145   0.00000   0.00000   0.00002   0.00002   2.16147
   A24        2.19869   0.00000   0.00002  -0.00002   0.00000   2.19868
   A25        1.85765   0.00000   0.00000   0.00001   0.00001   1.85766
   A26        2.23166   0.00000   0.00002  -0.00005  -0.00003   2.23163
   A27        2.18884   0.00000  -0.00003   0.00004   0.00000   2.18884
   A28        1.93984   0.00001   0.00000   0.00003   0.00003   1.93987
   A29        1.93546   0.00000   0.00003  -0.00001   0.00001   1.93548
   A30        1.93107  -0.00001  -0.00004  -0.00002  -0.00007   1.93100
   A31        1.88941   0.00000   0.00000   0.00000   0.00000   1.88941
   A32        1.88298   0.00000   0.00002   0.00000   0.00002   1.88300
   A33        1.88308   0.00000   0.00000   0.00000   0.00000   1.88308
   A34        1.97181   0.00002   0.00007   0.00004   0.00010   1.97191
   A35        1.91437   0.00000  -0.00001   0.00000  -0.00001   1.91436
   A36        1.91277   0.00000  -0.00003   0.00002  -0.00002   1.91276
   A37        1.89456  -0.00001   0.00000  -0.00004  -0.00004   1.89452
   A38        1.89481  -0.00001  -0.00002  -0.00003  -0.00004   1.89476
   A39        1.87280   0.00000  -0.00001   0.00001   0.00000   1.87280
   A40        1.93057  -0.00001   0.00006  -0.00005   0.00000   1.93057
   A41        1.93801   0.00000   0.00002  -0.00001   0.00001   1.93802
   A42        1.90546  -0.00001  -0.00003  -0.00007  -0.00010   1.90536
   A43        1.90532   0.00001  -0.00001   0.00001   0.00001   1.90532
   A44        1.89209   0.00001  -0.00002   0.00007   0.00005   1.89214
   A45        1.89139   0.00001  -0.00002   0.00005   0.00004   1.89143
   A46        2.14140   0.00001  -0.00004   0.00004   0.00001   2.14141
   A47        2.01079   0.00000   0.00005   0.00002   0.00007   2.01086
   A48        2.12995  -0.00002  -0.00002  -0.00004  -0.00006   2.12989
   A49        1.77254  -0.00001   0.00007   0.00015   0.00022   1.77276
   A50        1.91206   0.00000  -0.00006  -0.00014  -0.00020   1.91185
   A51        1.93734   0.00000  -0.00001  -0.00001  -0.00002   1.93732
   A52        1.92169   0.00000   0.00001   0.00001   0.00001   1.92171
   A53        1.94232  -0.00001  -0.00001  -0.00002  -0.00002   1.94230
   A54        1.88857   0.00000  -0.00001   0.00000  -0.00001   1.88855
   A55        1.89188   0.00001   0.00000   0.00002   0.00003   1.89190
   A56        1.88021   0.00000   0.00001   0.00000   0.00001   1.88022
   A57        1.97840   0.00000  -0.00002  -0.00003  -0.00005   1.97835
   A58        1.90058   0.00000  -0.00002   0.00000  -0.00002   1.90056
   A59        1.90695   0.00000   0.00002  -0.00001   0.00001   1.90696
   A60        1.90218   0.00000  -0.00001   0.00001   0.00000   1.90218
   A61        1.91455   0.00000   0.00002   0.00003   0.00005   1.91460
   A62        1.85722   0.00000   0.00001   0.00000   0.00001   1.85723
   A63        2.31790  -0.00002   0.00002  -0.00008  -0.00006   2.31784
   A64        2.13831   0.00002  -0.00003   0.00010   0.00007   2.13838
   A65        1.82683   0.00000   0.00000  -0.00002  -0.00001   1.82681
   A66        1.91236   0.00000   0.00002   0.00001   0.00003   1.91238
   A67        2.24878   0.00000  -0.00004  -0.00003  -0.00006   2.24872
   A68        2.12142   0.00001   0.00002   0.00002   0.00004   2.12146
   A69        1.90716   0.00000  -0.00004   0.00002  -0.00001   1.90714
   A70        2.18816   0.00000   0.00000   0.00000   0.00000   2.18816
   A71        2.18718   0.00000   0.00004  -0.00002   0.00002   2.18720
   A72        1.90675   0.00000   0.00002  -0.00002   0.00000   1.90675
   A73        2.19741   0.00001  -0.00001   0.00003   0.00002   2.19744
   A74        2.17755  -0.00001  -0.00002   0.00000  -0.00002   2.17753
   A75        1.87164   0.00000   0.00000   0.00000   0.00000   1.87164
   A76        2.18344  -0.00001   0.00005  -0.00008  -0.00004   2.18340
   A77        2.20201   0.00001   0.00000   0.00003   0.00003   2.20205
   A78        1.94199   0.00000  -0.00001   0.00000  -0.00001   1.94198
   A79        1.94121   0.00000   0.00003  -0.00002   0.00001   1.94122
   A80        1.92477   0.00000   0.00002   0.00000   0.00001   1.92478
   A81        1.89040   0.00000  -0.00002   0.00002   0.00000   1.89039
   A82        1.87757   0.00000   0.00000  -0.00001  -0.00001   1.87756
   A83        1.88573   0.00000  -0.00002   0.00001   0.00000   1.88573
   A84        1.96336  -0.00002   0.00004  -0.00004   0.00000   1.96336
   A85        1.90765   0.00000   0.00002   0.00000   0.00002   1.90767
   A86        1.90595   0.00001   0.00000   0.00000   0.00000   1.90595
   A87        1.91143   0.00001  -0.00002   0.00002   0.00000   1.91143
   A88        1.91565   0.00001  -0.00005   0.00002  -0.00003   1.91562
   A89        1.85673   0.00000   0.00000   0.00000   0.00001   1.85673
   A90        2.30763  -0.00003   0.00011  -0.00008   0.00003   2.30766
   A91        2.14722   0.00003  -0.00011   0.00008  -0.00002   2.14720
   A92        1.82831   0.00000   0.00000   0.00000   0.00000   1.82831
   A93        1.91111   0.00001   0.00000   0.00000   0.00000   1.91111
   A94        2.25458   0.00000   0.00004  -0.00001   0.00002   2.25461
   A95        2.11744  -0.00001  -0.00003   0.00001  -0.00003   2.11741
   A96        1.90276   0.00000  -0.00001   0.00001   0.00000   1.90276
   A97        2.18995  -0.00001  -0.00001  -0.00002  -0.00003   2.18992
   A98        2.19041   0.00001   0.00002   0.00001   0.00003   2.19045
   A99        1.90914   0.00001   0.00003  -0.00001   0.00002   1.90916
   A100       2.19913   0.00000   0.00001   0.00004   0.00005   2.19918
   A101       2.17490  -0.00001  -0.00004  -0.00003  -0.00008   2.17482
   A102       1.87343  -0.00001  -0.00002   0.00000  -0.00002   1.87342
   A103       2.22878   0.00002  -0.00039   0.00007  -0.00032   2.22846
   A104       2.17893   0.00000   0.00038  -0.00005   0.00033   2.17926
   A105       1.77492  -0.00002  -0.00020  -0.00043  -0.00063   1.77429
   A106       2.00479   0.00004   0.00085   0.00009   0.00093   2.00573
   A107       2.28632  -0.00001  -0.00026   0.00025   0.00000   2.28632
   A108       2.00882   0.00003   0.00062   0.00082   0.00144   2.01027
   A109       2.13041   0.00000  -0.00003  -0.00005  -0.00008   2.13033
   A110       2.12685   0.00002   0.00004   0.00005   0.00009   2.12694
   A111       2.02578  -0.00001   0.00000   0.00000  -0.00001   2.02578
   A112       2.00851   0.00002   0.00041   0.00012   0.00053   2.00903
   A113       2.14420  -0.00001  -0.00005  -0.00004  -0.00008   2.14412
   A114       2.07120   0.00001   0.00004   0.00002   0.00006   2.07126
   A115       2.06774   0.00000   0.00000   0.00002   0.00002   2.06776
   A116       1.97913   0.00000  -0.00003   0.00006   0.00003   1.97915
   A117       1.89304   0.00001   0.00002  -0.00001   0.00001   1.89305
   A118       1.91185   0.00000   0.00000   0.00002   0.00001   1.91187
   A119       1.84023  -0.00002  -0.00006  -0.00006  -0.00011   1.84011
   A120       1.94015   0.00001   0.00006   0.00000   0.00006   1.94021
   A121       1.89609   0.00000   0.00001  -0.00001   0.00000   1.89609
   A122       2.10685   0.00001  -0.00002   0.00007   0.00005   2.10690
   A123       2.03218  -0.00002  -0.00003  -0.00007  -0.00010   2.03208
   A124       2.14364   0.00000   0.00005   0.00001   0.00005   2.14370
   A125       2.04146   0.00001   0.00019  -0.00018   0.00001   2.04147
   A126       2.06435  -0.00002  -0.00002  -0.00003  -0.00006   2.06429
   A127       2.16242   0.00002  -0.00003   0.00004   0.00000   2.16242
   A128       2.04454   0.00000   0.00006   0.00000   0.00006   2.04461
   A129       1.92075   0.00001   0.00005   0.00001   0.00006   1.92081
   A130       1.89091   0.00001   0.00000   0.00003   0.00003   1.89094
   A131       1.91363   0.00000   0.00002   0.00002   0.00004   1.91367
   A132       1.91079  -0.00001  -0.00003  -0.00002  -0.00005   1.91073
   A133       1.92234   0.00000   0.00001  -0.00006  -0.00006   1.92228
   A134       1.90506   0.00000  -0.00005   0.00003  -0.00002   1.90504
   A135       1.90330   0.00001   0.00003   0.00004   0.00007   1.90337
   A136       1.90497   0.00000  -0.00002  -0.00001  -0.00003   1.90494
   A137       1.97899  -0.00001  -0.00002  -0.00002  -0.00003   1.97896
   A138       1.87322   0.00000   0.00001  -0.00002  -0.00001   1.87321
   A139       1.89564   0.00000   0.00002  -0.00001   0.00001   1.89565
   A140       1.90482   0.00000  -0.00002   0.00001  -0.00001   1.90481
   A141       1.89408   0.00002   0.00014   0.00041   0.00054   1.89462
   A142       1.61170   0.00002   0.00033   0.00027   0.00060   1.61230
   A143       1.70491   0.00000   0.00000  -0.00004  -0.00004   1.70487
   A144       1.76846   0.00000   0.00033   0.00023   0.00056   1.76902
   A145       1.66651   0.00001   0.00040  -0.00008   0.00031   1.66682
   A146       1.55338  -0.00001  -0.00026  -0.00003  -0.00029   1.55309
   A147       1.33695  -0.00001  -0.00013  -0.00016  -0.00028   1.33667
   A148       1.38925  -0.00001  -0.00009  -0.00022  -0.00032   1.38893
   A149       1.50627   0.00000  -0.00027  -0.00001  -0.00029   1.50598
   A150       1.56647  -0.00001  -0.00025  -0.00004  -0.00029   1.56618
   A151       1.46294  -0.00001  -0.00012  -0.00011  -0.00023   1.46270
   A152       1.29610  -0.00001  -0.00033  -0.00047  -0.00080   1.29530
   A153       3.15261  -0.00001   0.00026  -0.00027  -0.00001   3.15260
   A154       3.23103   0.00001   0.00001   0.00025   0.00026   3.23129
   A155       3.66254   0.00002   0.00047   0.00064   0.00110   3.66364
   A156       3.31662   0.00002   0.00033   0.00023   0.00055   3.31717
   A157       3.33567  -0.00002   0.00038   0.00049   0.00087   3.33654
   A158       3.00628   0.00001   0.00028   0.00007   0.00035   3.00663
   A159       3.08441  -0.00002  -0.00034  -0.00009  -0.00043   3.08398
   A160       3.28311   0.00001   0.00029   0.00005   0.00034   3.28344
    D1        3.12240   0.00000   0.00005  -0.00013  -0.00009   3.12231
    D2        1.01785   0.00000   0.00013  -0.00005   0.00008   1.01793
    D3       -1.00790   0.00000   0.00010  -0.00008   0.00002  -1.00788
    D4        1.03186   0.00000   0.00005  -0.00013  -0.00008   1.03177
    D5       -1.07269   0.00000   0.00013  -0.00005   0.00008  -1.07261
    D6       -3.09844   0.00000   0.00010  -0.00007   0.00002  -3.09842
    D7       -1.07274   0.00000   0.00004  -0.00014  -0.00010  -1.07284
    D8        3.10590   0.00000   0.00012  -0.00006   0.00006   3.10597
    D9        1.08015   0.00000   0.00009  -0.00008   0.00001   1.08015
   D10       -1.94702  -0.00001  -0.00028   0.00012  -0.00016  -1.94718
   D11        1.16733  -0.00001  -0.00049   0.00008  -0.00041   1.16693
   D12        0.17059  -0.00001  -0.00035   0.00006  -0.00030   0.17029
   D13       -2.99824  -0.00001  -0.00056   0.00002  -0.00054  -2.99879
   D14        2.19027  -0.00001  -0.00033   0.00006  -0.00027   2.19000
   D15       -0.97856  -0.00001  -0.00054   0.00003  -0.00051  -0.97907
   D16        3.11461   0.00000  -0.00012  -0.00010  -0.00022   3.11440
   D17       -0.03221   0.00000  -0.00008  -0.00009  -0.00017  -0.03238
   D18       -0.00331   0.00000   0.00006  -0.00007  -0.00001  -0.00332
   D19        3.13305   0.00000   0.00011  -0.00006   0.00005   3.13310
   D20       -3.11998   0.00000   0.00013   0.00003   0.00016  -3.11982
   D21        0.02417   0.00000   0.00007   0.00007   0.00014   0.02431
   D22        0.00075   0.00000  -0.00003   0.00000  -0.00003   0.00072
   D23       -3.13828   0.00000  -0.00010   0.00004  -0.00006  -3.13834
   D24        0.00468  -0.00001  -0.00007   0.00011   0.00004   0.00472
   D25       -3.03280  -0.00001   0.00001   0.00015   0.00016  -3.03264
   D26       -3.13209  -0.00001  -0.00011   0.00010  -0.00001  -3.13210
   D27        0.11361   0.00000  -0.00003   0.00015   0.00012   0.11373
   D28        0.00219  -0.00001  -0.00001   0.00007   0.00006   0.00225
   D29       -3.13933   0.00000   0.00011   0.00004   0.00015  -3.13918
   D30        3.14122   0.00000   0.00005   0.00003   0.00008   3.14131
   D31       -0.00031   0.00000   0.00017   0.00001   0.00018  -0.00013
   D32       -0.00416   0.00001   0.00005  -0.00011  -0.00006  -0.00422
   D33        3.03660   0.00001  -0.00002  -0.00016  -0.00018   3.03642
   D34        3.13737   0.00000  -0.00007  -0.00008  -0.00015   3.13721
   D35       -0.10506   0.00000  -0.00015  -0.00013  -0.00028  -0.10534
   D36        1.65895  -0.00001   0.00033  -0.00028   0.00004   1.65900
   D37       -2.93860   0.00000   0.00087  -0.00025   0.00062  -2.93797
   D38        0.06148   0.00000   0.00058  -0.00029   0.00029   0.06177
   D39       -1.42545   0.00001   0.00067  -0.00020   0.00047  -1.42499
   D40       -1.36003  -0.00001   0.00042  -0.00023   0.00019  -1.35985
   D41        0.32560   0.00000   0.00096  -0.00019   0.00077   0.32637
   D42       -2.95751   0.00000   0.00067  -0.00024   0.00043  -2.95707
   D43        1.83874   0.00001   0.00076  -0.00014   0.00061   1.83936
   D44        1.08769   0.00000  -0.00014   0.00011  -0.00004   1.08766
   D45       -3.07938   0.00000  -0.00010   0.00008  -0.00002  -3.07940
   D46       -1.02759   0.00000  -0.00015   0.00011  -0.00004  -1.02763
   D47       -1.01497   0.00000  -0.00016   0.00009  -0.00007  -1.01504
   D48        1.10114   0.00000  -0.00012   0.00007  -0.00006   1.10108
   D49       -3.13026   0.00000  -0.00017   0.00009  -0.00007  -3.13033
   D50       -3.10386   0.00000  -0.00015   0.00011  -0.00004  -3.10390
   D51       -0.98776   0.00000  -0.00011   0.00008  -0.00002  -0.98778
   D52        1.06403   0.00000  -0.00015   0.00011  -0.00004   1.06399
   D53       -1.04691   0.00000  -0.00007   0.00025   0.00018  -1.04673
   D54        1.07135   0.00000  -0.00003   0.00022   0.00020   1.07154
   D55       -3.12753   0.00000  -0.00005   0.00024   0.00018  -3.12734
   D56        3.10899   0.00000  -0.00010   0.00025   0.00015   3.10914
   D57       -1.05594   0.00000  -0.00006   0.00022   0.00017  -1.05577
   D58        1.02837   0.00000  -0.00008   0.00024   0.00015   1.02853
   D59        1.07852   0.00000  -0.00008   0.00027   0.00020   1.07872
   D60       -3.08640   0.00000  -0.00003   0.00025   0.00021  -3.08619
   D61       -1.00209   0.00000  -0.00006   0.00026   0.00020  -1.00189
   D62       -0.97868   0.00000   0.00025  -0.00034  -0.00009  -0.97877
   D63        2.11484   0.00001   0.00024  -0.00003   0.00022   2.11506
   D64       -3.11616   0.00000   0.00019  -0.00029  -0.00010  -3.11626
   D65       -0.02264   0.00001   0.00018   0.00002   0.00020  -0.02243
   D66        1.10999  -0.00002   0.00023  -0.00041  -0.00018   1.10982
   D67       -2.07967  -0.00001   0.00022  -0.00010   0.00013  -2.07954
   D68        2.95345   0.00002  -0.00008   0.00008   0.00000   2.95345
   D69       -0.13683   0.00001  -0.00008  -0.00025  -0.00033  -0.13716
   D70       -2.97866  -0.00002   0.00030  -0.00042  -0.00012  -2.97878
   D71        0.11520   0.00000   0.00029  -0.00011   0.00019   0.11539
   D72        0.06148   0.00000  -0.00039   0.00042   0.00003   0.06151
   D73       -0.07894   0.00000  -0.00048   0.00020  -0.00028  -0.07922
   D74        2.26017   0.00003   0.00038  -0.00025   0.00013   2.26031
   D75       -1.04079   0.00000  -0.00002   0.00006   0.00004  -1.04075
   D76        1.07962   0.00000  -0.00007   0.00006  -0.00001   1.07961
   D77        3.10147   0.00000  -0.00005   0.00006   0.00000   3.10147
   D78       -3.13164   0.00000  -0.00001   0.00007   0.00006  -3.13158
   D79       -1.01122   0.00000  -0.00005   0.00006   0.00001  -1.01121
   D80        1.01063   0.00000  -0.00004   0.00006   0.00002   1.01065
   D81        1.06795   0.00000  -0.00003   0.00007   0.00005   1.06799
   D82       -3.09482   0.00000  -0.00007   0.00007   0.00000  -3.09482
   D83       -1.07298   0.00000  -0.00005   0.00006   0.00001  -1.07296
   D84       -0.21265   0.00000   0.00096   0.00059   0.00155  -0.21110
   D85        2.90676   0.00000   0.00069   0.00048   0.00117   2.90793
   D86       -2.33216   0.00001   0.00100   0.00061   0.00161  -2.33056
   D87        0.78725   0.00000   0.00074   0.00049   0.00123   0.78847
   D88        1.92406   0.00000   0.00098   0.00058   0.00156   1.92562
   D89       -1.23972   0.00000   0.00072   0.00047   0.00118  -1.23854
   D90        3.11802   0.00000  -0.00021   0.00001  -0.00020   3.11781
   D91        0.01447   0.00000  -0.00018  -0.00009  -0.00026   0.01420
   D92       -0.00424   0.00000   0.00002   0.00010   0.00013  -0.00412
   D93       -3.10779   0.00000   0.00005   0.00001   0.00007  -3.10773
   D94       -3.11652   0.00000   0.00019   0.00003   0.00022  -3.11630
   D95       -0.01290   0.00001   0.00014   0.00018   0.00033  -0.01257
   D96        0.00825   0.00000  -0.00001  -0.00006  -0.00007   0.00818
   D97        3.11187   0.00000  -0.00006   0.00010   0.00004   3.11191
   D98       -0.00131   0.00000  -0.00003  -0.00011  -0.00014  -0.00145
   D99       -2.91129   0.00000  -0.00023   0.00009  -0.00014  -2.91142
   D100       3.10552   0.00000  -0.00006  -0.00003  -0.00009   3.10543
   D101       0.19554   0.00000  -0.00026   0.00018  -0.00009   0.19545
   D102      -0.00946   0.00000  -0.00001  -0.00001  -0.00002  -0.00948
   D103       3.07596   0.00001  -0.00024   0.00020  -0.00003   3.07593
   D104      -3.11310  -0.00001   0.00004  -0.00016  -0.00012  -3.11323
   D105      -0.02768   0.00000  -0.00019   0.00005  -0.00014  -0.02782
   D106       0.00657   0.00000   0.00002   0.00007   0.00009   0.00666
   D107       2.91338  -0.00001   0.00024  -0.00016   0.00008   2.91346
   D108      -3.07964   0.00000   0.00025  -0.00014   0.00011  -3.07954
   D109      -0.17283  -0.00001   0.00046  -0.00037   0.00010  -0.17274
   D110      -0.44397   0.00001   0.00038   0.00013   0.00052  -0.44345
   D111      -2.09033  -0.00002  -0.00012  -0.00017  -0.00029  -2.09062
   D112       1.26245   0.00000   0.00030   0.00009   0.00039   1.26284
   D113       2.83294  -0.00001   0.00010   0.00006   0.00016   2.83311
   D114       2.97265   0.00001   0.00014   0.00039   0.00052   2.97317
   D115       1.32629  -0.00001  -0.00036   0.00008  -0.00029   1.32600
   D116      -1.60412   0.00001   0.00006   0.00034   0.00039  -1.60372
   D117      -0.03363   0.00000  -0.00014   0.00031   0.00017  -0.03345
   D118      -1.06286   0.00000   0.00008   0.00000   0.00008  -1.06279
   D119       3.09313   0.00000   0.00006   0.00000   0.00006   3.09319
   D120       1.06849   0.00000   0.00005  -0.00001   0.00004   1.06854
   D121       1.04642   0.00000   0.00007   0.00000   0.00007   1.04649
   D122      -1.08077   0.00000   0.00005   0.00001   0.00006  -1.08072
   D123      -3.10541   0.00000   0.00004   0.00000   0.00004  -3.10537
   D124       3.13823   0.00000   0.00008   0.00001   0.00008   3.13831
   D125       1.01104   0.00000   0.00006   0.00001   0.00007   1.01111
   D126      -1.01360   0.00000   0.00005   0.00000   0.00005  -1.01355
   D127       0.28941   0.00000   0.00017   0.00054   0.00071   0.29012
   D128      -2.85960   0.00000   0.00003   0.00062   0.00065  -2.85895
   D129       2.41445  -0.00001   0.00021   0.00053   0.00073   2.41518
   D130      -0.73456   0.00000   0.00007   0.00060   0.00068  -0.73388
   D131      -1.83645   0.00000   0.00017   0.00055   0.00073  -1.83572
   D132       1.29773   0.00000   0.00004   0.00063   0.00067   1.29840
   D133       3.14029   0.00000  -0.00012  -0.00004  -0.00015   3.14014
   D134       0.00985   0.00001  -0.00018   0.00019   0.00001   0.00986
   D135       0.00513   0.00000   0.00000  -0.00011  -0.00010   0.00503
   D136      -3.12531   0.00000  -0.00006   0.00012   0.00006  -3.12525
   D137      -3.14137  -0.00001   0.00009   0.00002   0.00011  -3.14126
   D138       0.01095   0.00000   0.00008   0.00008   0.00016   0.01111
   D139      -0.00546   0.00000  -0.00001   0.00008   0.00007  -0.00539
   D140      -3.13633   0.00000  -0.00002   0.00014   0.00012  -3.13621
   D141      -0.00298   0.00000   0.00001   0.00010   0.00011  -0.00288
   D142       3.07201   0.00000  -0.00030   0.00047   0.00016   3.07218
   D143       3.12850   0.00000   0.00007  -0.00011  -0.00004   3.12845
   D144      -0.07969  -0.00001  -0.00024   0.00026   0.00001  -0.07968
   D145       0.00384   0.00000   0.00002  -0.00002   0.00000   0.00384
   D146      -3.13052   0.00000  -0.00010   0.00001  -0.00009  -3.13061
   D147       3.13471   0.00000   0.00002  -0.00008  -0.00006   3.13465
   D148       0.00035   0.00000  -0.00010  -0.00005  -0.00015   0.00020
   D149      -0.00056   0.00000  -0.00002  -0.00005  -0.00006  -0.00062
   D150      -3.07795   0.00000   0.00032  -0.00041  -0.00009  -3.07803
   D151       3.13393   0.00000   0.00010  -0.00007   0.00003   3.13395
   D152       0.05654   0.00000   0.00044  -0.00044   0.00000   0.05654
   D153      -1.42217   0.00000   0.00044   0.00033   0.00077  -1.42140
   D154       0.47788   0.00002   0.00064   0.00077   0.00141   0.47929
   D155       1.79156   0.00001   0.00042   0.00059   0.00101   1.79257
   D156       3.09467   0.00000   0.00013   0.00012   0.00025   3.09492
   D157       1.64195   0.00000   0.00006   0.00077   0.00082   1.64277
   D158      -2.74119   0.00002   0.00026   0.00120   0.00146  -2.73973
   D159      -1.42751   0.00000   0.00003   0.00103   0.00106  -1.42645
   D160      -0.12440  -0.00001  -0.00025   0.00055   0.00030  -0.12410
   D161       0.04153   0.00000   0.00039  -0.00010   0.00030   0.04182
   D162      -2.51616   0.00001   0.00010  -0.00008   0.00002  -2.51613
   D163       1.92929  -0.00001   0.00003  -0.00050  -0.00047   1.92883
   D164       0.03461  -0.00002  -0.00007  -0.00090  -0.00097   0.03363
   D165      -1.30239  -0.00001   0.00005  -0.00075  -0.00070  -1.30308
   D166      -2.59732  -0.00001   0.00035  -0.00028   0.00008  -2.59724
   D167      -0.41530  -0.00001  -0.00060  -0.00015  -0.00076  -0.41605
   D168      -2.30998  -0.00002  -0.00070  -0.00056  -0.00126  -2.31125
   D169       2.63621  -0.00001  -0.00058  -0.00041  -0.00099   2.63522
   D170       1.34127  -0.00001  -0.00028   0.00007  -0.00021   1.34106
   D171       0.86772   0.00000  -0.00016  -0.00006  -0.00022   0.86750
   D172      -2.29259   0.00000  -0.00003  -0.00035  -0.00037  -2.29297
   D173       0.03345   0.00000   0.00009  -0.00001   0.00008   0.03353
   D174      -3.11826   0.00001  -0.00030   0.00016  -0.00015  -3.11841
   D175      -3.09044   0.00000  -0.00003   0.00026   0.00022  -3.09022
   D176       0.04103   0.00001  -0.00043   0.00043   0.00000   0.04103
   D177      -1.13992   0.00000  -0.00018   0.00012  -0.00006  -1.13999
   D178       0.90149   0.00000  -0.00016   0.00011  -0.00005   0.90144
   D179       3.02885   0.00000  -0.00022   0.00011  -0.00011   3.02874
   D180       1.98401   0.00000  -0.00006  -0.00016  -0.00021   1.98380
   D181      -2.25776   0.00000  -0.00004  -0.00016  -0.00020  -2.25796
   D182      -0.13040   0.00000  -0.00009  -0.00016  -0.00026  -0.13066
   D183       3.09548   0.00000   0.00042   0.00027   0.00068   3.09616
   D184       1.38058  -0.00001  -0.00005   0.00026   0.00020   1.38078
   D185      -1.63378  -0.00001   0.00021   0.00024   0.00045  -1.63333
   D186      -0.17383  -0.00002   0.00015   0.00012   0.00027  -0.17356
   D187      -1.69124   0.00001   0.00004   0.00005   0.00008  -1.69116
   D188       0.34657   0.00000  -0.00004   0.00001  -0.00004   0.34653
   D189       2.41349   0.00001  -0.00002  -0.00001  -0.00003   2.41346
   D190       1.46045   0.00000   0.00043  -0.00012   0.00031   1.46076
   D191      -2.78493  -0.00001   0.00035  -0.00016   0.00019  -2.78474
   D192      -0.71800   0.00000   0.00037  -0.00018   0.00020  -0.71780
   D193       0.79957   0.00000   0.00035  -0.00018   0.00017   0.79974
   D194      -2.37536   0.00001   0.00002   0.00031   0.00033  -2.37503
   D195      -1.26898   0.00000   0.00038  -0.00017   0.00022  -1.26876
   D196       1.83928   0.00000   0.00005   0.00033   0.00038   1.83966
   D197       2.96268   0.00000   0.00037  -0.00012   0.00026   2.96294
   D198      -0.21224   0.00001   0.00004   0.00038   0.00042  -0.21183
   D199       1.24315   0.00000  -0.00010   0.00063   0.00052   1.24367
   D200      -1.86293  -0.00001   0.00025   0.00010   0.00035  -1.86257
   D201      -0.00884   0.00000   0.00024  -0.00026  -0.00002  -0.00886
   D202      -2.98043  -0.00001   0.00020  -0.00030  -0.00010  -2.98054
   D203       3.09865   0.00000  -0.00010   0.00025   0.00015   3.09880
   D204       0.12706   0.00000  -0.00014   0.00020   0.00006   0.12712
   D205       2.01448  -0.00001  -0.00036  -0.00027  -0.00063   2.01384
   D206      -2.66905   0.00001  -0.00010  -0.00001  -0.00011  -2.66916
   D207       0.32795   0.00000  -0.00031  -0.00019  -0.00050   0.32745
   D208      -1.26885   0.00001  -0.00012  -0.00023  -0.00035  -1.26920
   D209      -2.28432   0.00001  -0.00007   0.00006  -0.00001  -2.28433
   D210      -0.19570   0.00001  -0.00007   0.00005  -0.00002  -0.19573
   D211       1.88181   0.00001  -0.00012   0.00012  -0.00001   1.88181
   D212       1.02549   0.00000  -0.00010   0.00001  -0.00008   1.02541
   D213       3.11411   0.00000  -0.00011   0.00001  -0.00010   3.11402
   D214      -1.09155   0.00000  -0.00016   0.00008  -0.00008  -1.09163
         Item               Value     Threshold  Converged?
 Maximum Force            0.000067     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.007115     0.001800     NO 
 RMS     Displacement     0.001466     0.001200     NO 
 Predicted change in Energy=-3.526886D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.561248   -3.113427   -2.597192
      2          6           0       -3.832838   -1.883271   -3.203082
      3          6           0       -2.471755   -1.639393   -2.612067
      4          6           0       -1.973829   -0.627990   -1.802720
      5          7           0       -1.393236   -2.519354   -2.794139
      6          6           0       -0.306686   -2.029312   -2.108906
      7          7           0       -0.627123   -0.882908   -1.492875
      8          6           0       -5.356261   -0.398209    0.173724
      9          6           0       -5.862951    0.859072    0.913471
     10          6           0       -5.115485    2.151414    0.493130
     11          6           0       -3.629330    2.029418    0.786552
     12          8           0       -3.181230    1.766538    1.935601
     13          8           0       -2.814830    2.166238   -0.289312
     14          6           0       -2.479923   -2.889239    4.078373
     15          6           0       -1.074247   -2.500020    4.586697
     16          6           0       -0.256589   -1.750295    3.566631
     17          6           0       -0.420782   -1.525553    2.208851
     18          7           0        0.926779   -1.067785    3.899985
     19          6           0        1.429438   -0.457033    2.777221
     20          7           0        0.631184   -0.724326    1.733790
     21          6           0        4.163026   -4.723619   -0.493816
     22          6           0        4.801467   -3.501125   -1.185437
     23          6           0        3.904885   -2.292888   -1.161595
     24          6           0        2.784820   -1.978643   -0.407315
     25          7           0        4.101964   -1.176412   -1.991929
     26          6           0        3.124038   -0.247852   -1.732898
     27          7           0        2.313769   -0.711784   -0.775180
     28          1           0       -5.552520   -3.229240   -3.051097
     29          1           0       -4.691084   -2.994044   -1.515820
     30          1           0       -4.004404   -4.043666   -2.773283
     31          1           0       -4.438683   -0.986096   -3.036667
     32          1           0       -3.754368   -2.006886   -4.293500
     33          1           0       -2.484050    0.248449   -1.435442
     34          1           0       -1.414149   -3.370419   -3.340997
     35          1           0        0.655332   -2.513556   -2.084234
     36          1           0       -4.301123   -0.594097    0.402953
     37          1           0       -5.455909   -0.279641   -0.914197
     38          1           0       -5.935741   -1.282112    0.471213
     39          1           0       -6.935307    0.996361    0.718141
     40          1           0       -5.743195    0.722588    1.995530
     41          1           0       -5.255689    2.357519   -0.573124
     42          1           0       -5.513411    3.000348    1.065003
     43          1           0       -3.056470   -1.999987    3.798044
     44          1           0       -3.030208   -3.420786    4.862642
     45          1           0       -2.418640   -3.551638    3.205569
     46          1           0       -1.180914   -1.877493    5.487611
     47          1           0       -0.536412   -3.408450    4.898291
     48          1           0       -1.219259   -1.848883    1.562325
     49          1           0        1.326204   -1.006307    4.828107
     50          1           0        2.296746    0.184491    2.740163
     51          1           0        3.952603   -4.518033    0.562860
     52          1           0        3.224203   -5.010894   -0.982549
     53          1           0        4.843299   -5.581396   -0.534878
     54          1           0        5.044084   -3.758287   -2.227260
     55          1           0        5.756878   -3.265056   -0.693504
     56          1           0        2.299855   -2.554203    0.362515
     57          1           0        4.840021   -1.077239   -2.677652
     58          1           0        3.010748    0.705140   -2.221218
     59          8           0       -0.644419    1.464255    0.534889
     60          1           0       -0.911366    1.332990    1.470169
     61          1           0       -1.759302    1.891541   -0.000872
     62          6           0        3.648425    2.718931    0.993971
     63          8           0        3.022803    1.829557    1.631918
     64          7           0        2.998483    3.688258    0.264085
     65          6           0        1.541754    3.790659    0.202042
     66          6           0        0.935850    3.120980   -1.039481
     67          8           0        1.314113    1.956583   -1.402619
     68          7           0       -0.030404    3.811437   -1.684077
     69          1           0        1.119413    3.253531    1.058321
     70          1           0        1.244919    4.844375    0.268203
     71          1           0        3.552278    4.365889   -0.245553
     72          1           0       -0.303415    4.715902   -1.313709
     73          6           0       -0.857606    3.250915   -2.768243
     74          1           0       -0.872537    3.936802   -3.622340
     75          1           0       -0.422669    2.297772   -3.074458
     76          1           0       -1.876667    3.080359   -2.403513
     77          6           0        5.167047    2.797292    1.006034
     78          1           0        5.505124    3.034731    2.021476
     79          1           0        5.579289    1.816825    0.745992
     80          1           0        5.569006    3.549512    0.318924
     81         29           0        0.669613    0.223902   -0.112872
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974294      0.0703766      0.0644884
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5154.8450435407 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33948 LenP2D=  123245.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000122    0.000011    0.000100 Ang=   0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47957372     A.U. after   14 cycles
            NFock= 14  Conv=0.30D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33948 LenP2D=  123245.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000007075   -0.000014349    0.000005956
      3        6           0.000020267    0.000028189    0.000015543
      4        6          -0.000008135   -0.000019964   -0.000006512
      5        7          -0.000014005   -0.000010221   -0.000001823
      6        6          -0.000007719    0.000014302   -0.000022825
      7        7          -0.000020836   -0.000010463    0.000044671
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000008835    0.000037266    0.000007978
     10        6           0.000036678   -0.000061431   -0.000001158
     11        6          -0.000041164   -0.000006060   -0.000021727
     12        8           0.000042018    0.000013729    0.000011150
     13        8           0.000004652    0.000003193    0.000034364
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000003307   -0.000004623    0.000004690
     16        6           0.000034433   -0.000000964   -0.000041080
     17        6          -0.000018782   -0.000012064    0.000032358
     18        7          -0.000025626   -0.000006439    0.000013241
     19        6          -0.000015742   -0.000002064   -0.000025716
     20        7           0.000051041    0.000005728   -0.000018438
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000006078    0.000001621   -0.000008004
     23        6           0.000036522   -0.000022484    0.000010223
     24        6          -0.000020224   -0.000013825    0.000037503
     25        7          -0.000013485   -0.000005650   -0.000025404
     26        6           0.000023810   -0.000014703    0.000015374
     27        7          -0.000009503    0.000061283   -0.000042976
     28        1           0.000000267    0.000004751    0.000000834
     29        1          -0.000000354   -0.000001376   -0.000003307
     30        1          -0.000002270    0.000006219    0.000004710
     31        1          -0.000000058    0.000004708   -0.000007663
     32        1          -0.000004082   -0.000004881   -0.000004255
     33        1           0.000001602    0.000009774   -0.000009242
     34        1           0.000001783   -0.000000632   -0.000001286
     35        1           0.000004410   -0.000001582   -0.000001067
     36        1          -0.000001891   -0.000000851    0.000003632
     37        1           0.000000462   -0.000000831   -0.000003230
     38        1          -0.000002245   -0.000000963   -0.000001713
     39        1           0.000000811   -0.000003258    0.000001301
     40        1           0.000002046   -0.000004667   -0.000002180
     41        1          -0.000002011    0.000009260   -0.000001524
     42        1          -0.000002893    0.000016662   -0.000001946
     43        1           0.000003318    0.000000067   -0.000001835
     44        1           0.000001862   -0.000000436    0.000000846
     45        1           0.000003383    0.000002048   -0.000000294
     46        1          -0.000003090    0.000001271    0.000002383
     47        1          -0.000001039   -0.000000405   -0.000001477
     48        1           0.000003411    0.000005351   -0.000000919
     49        1           0.000005991    0.000002980    0.000002716
     50        1           0.000011232    0.000012185    0.000009307
     51        1           0.000002192   -0.000000750    0.000000252
     52        1           0.000002913   -0.000002607    0.000001782
     53        1          -0.000001443    0.000000447    0.000000767
     54        1          -0.000002107    0.000006037    0.000002918
     55        1           0.000001218    0.000000750    0.000008713
     56        1           0.000007441   -0.000001565   -0.000014753
     57        1           0.000001834    0.000002888    0.000000053
     58        1          -0.000006318    0.000002169    0.000003330
     59        8           0.000011132   -0.000003469   -0.000045863
     60        1          -0.000063629   -0.000003304    0.000023214
     61        1          -0.000002830   -0.000011432   -0.000011726
     62        6           0.000012670    0.000040694   -0.000018647
     63        8           0.000002335   -0.000025035   -0.000002308
     64        7          -0.000013141   -0.000036038   -0.000015546
     65        6          -0.000000262   -0.000007578   -0.000001854
     66        6           0.000022989    0.000004219   -0.000013460
     67        8          -0.000024372    0.000000228    0.000006252
     68        7          -0.000020516    0.000002984    0.000027956
     69        1          -0.000000516    0.000003910    0.000002537
     70        1           0.000001988    0.000002675    0.000001449
     71        1           0.000001090    0.000004727    0.000014855
     72        1          -0.000003644    0.000007399   -0.000008344
     73        6           0.000009891   -0.000008342   -0.000021762
     74        1           0.000003921    0.000001323    0.000007311
     75        1          -0.000002364    0.000001261    0.000001465
     76        1          -0.000000442   -0.000005951   -0.000000811
     77        6          -0.000006381   -0.000003835    0.000009893
     78        1          -0.000000186    0.000000172    0.000001035
     79        1           0.000003625    0.000002033   -0.000002099
     80        1          -0.000002079   -0.000000142   -0.000000476
     81       29           0.000025633    0.000012501    0.000043681
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000063629 RMS     0.000015601

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000033368 RMS     0.000007557
 Search for a local minimum.
 Step number  34 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34
 DE= -6.65D-07 DEPred=-3.53D-07 R= 1.88D+00
 Trust test= 1.88D+00 RLast= 9.04D-03 DXMaxT set to 1.80D+00
 ITU=  0  0  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00094   0.00181   0.00229   0.00230   0.00231
     Eigenvalues ---    0.00232   0.00286   0.00354   0.00441   0.00454
     Eigenvalues ---    0.00486   0.00531   0.00548   0.00654   0.00737
     Eigenvalues ---    0.00785   0.00889   0.01143   0.01159   0.01287
     Eigenvalues ---    0.01327   0.01392   0.01422   0.01468   0.01549
     Eigenvalues ---    0.01624   0.01655   0.01748   0.01759   0.01827
     Eigenvalues ---    0.01844   0.01863   0.01947   0.02029   0.02079
     Eigenvalues ---    0.02195   0.02220   0.02243   0.02265   0.02286
     Eigenvalues ---    0.02313   0.02451   0.02588   0.02753   0.03043
     Eigenvalues ---    0.03347   0.03603   0.03654   0.03847   0.03967
     Eigenvalues ---    0.04043   0.04095   0.04261   0.04392   0.04518
     Eigenvalues ---    0.04702   0.04756   0.05021   0.05305   0.05335
     Eigenvalues ---    0.05366   0.05376   0.05384   0.05399   0.05422
     Eigenvalues ---    0.05428   0.05486   0.05514   0.05517   0.05542
     Eigenvalues ---    0.05688   0.05970   0.06351   0.06712   0.06884
     Eigenvalues ---    0.07029   0.07397   0.07478   0.07552   0.07626
     Eigenvalues ---    0.08074   0.08320   0.08336   0.09059   0.09167
     Eigenvalues ---    0.09359   0.09483   0.09535   0.09729   0.10085
     Eigenvalues ---    0.10290   0.10650   0.11870   0.12172   0.12507
     Eigenvalues ---    0.12859   0.12959   0.13007   0.13381   0.13874
     Eigenvalues ---    0.14378   0.14710   0.15805   0.15915   0.15970
     Eigenvalues ---    0.15977   0.15988   0.15989   0.15991   0.15997
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16004   0.16006   0.16008   0.16013   0.16019
     Eigenvalues ---    0.16029   0.16034   0.16042   0.16057   0.16065
     Eigenvalues ---    0.16178   0.16712   0.18441   0.19372   0.20134
     Eigenvalues ---    0.21156   0.21275   0.21867   0.22142   0.22239
     Eigenvalues ---    0.22430   0.22769   0.23023   0.23087   0.23507
     Eigenvalues ---    0.23601   0.24101   0.24389   0.24483   0.24771
     Eigenvalues ---    0.24935   0.25111   0.25296   0.25492   0.27325
     Eigenvalues ---    0.27793   0.28078   0.28122   0.28170   0.28208
     Eigenvalues ---    0.29365   0.30521   0.31407   0.31440   0.31673
     Eigenvalues ---    0.32573   0.33596   0.33629   0.33643   0.33690
     Eigenvalues ---    0.33705   0.33754   0.33763   0.33776   0.33808
     Eigenvalues ---    0.33860   0.33978   0.33980   0.34024   0.34042
     Eigenvalues ---    0.34044   0.34061   0.34082   0.34094   0.34102
     Eigenvalues ---    0.34123   0.34164   0.34173   0.34177   0.34206
     Eigenvalues ---    0.34230   0.34235   0.34260   0.34288   0.34332
     Eigenvalues ---    0.34603   0.35095   0.35263   0.35996   0.36305
     Eigenvalues ---    0.36312   0.36335   0.36351   0.36369   0.39229
     Eigenvalues ---    0.39500   0.39773   0.42402   0.42545   0.42688
     Eigenvalues ---    0.45140   0.45160   0.45296   0.45493   0.45595
     Eigenvalues ---    0.45608   0.45701   0.46069   0.48758   0.48831
     Eigenvalues ---    0.49010   0.49142   0.49290   0.54848   0.55038
     Eigenvalues ---    0.55054   0.55592   0.55721   0.71544   0.71830
     Eigenvalues ---    0.746521000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-7.97433095D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.49145   -0.11420   -0.66852    0.12239    0.16888
 Iteration  1 RMS(Cart)=  0.00142805 RMS(Int)=  0.00000072
 Iteration  2 RMS(Cart)=  0.00000112 RMS(Int)=  0.00000013
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000013
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442  -0.00001   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977   0.00001   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645  -0.00001   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00000   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00000   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473   0.00001   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00000   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00001   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519  -0.00001   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93423   0.00000  -0.00004   0.00001  -0.00003   2.93420
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07050   0.00000   0.00001   0.00000   0.00001   2.07051
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   A154       3.23129   0.00001   0.00012   0.00018   0.00030   3.23159
   A155       3.66364   0.00001   0.00020   0.00058   0.00078   3.66442
   A156       3.31717   0.00000   0.00030  -0.00001   0.00029   3.31746
   A157       3.33654  -0.00001   0.00041   0.00035   0.00076   3.33730
   A158       3.00663   0.00001   0.00033   0.00015   0.00048   3.00711
   A159       3.08398  -0.00001  -0.00052   0.00003  -0.00049   3.08349
   A160       3.28344   0.00000   0.00007   0.00008   0.00015   3.28359
    D1        3.12231   0.00000  -0.00013  -0.00007  -0.00020   3.12211
    D2        1.01793   0.00000   0.00004  -0.00007  -0.00003   1.01790
    D3       -1.00788   0.00000  -0.00002  -0.00005  -0.00008  -1.00796
    D4        1.03177   0.00000  -0.00013  -0.00007  -0.00020   1.03158
    D5       -1.07261   0.00000   0.00004  -0.00007  -0.00002  -1.07263
    D6       -3.09842   0.00000  -0.00002  -0.00005  -0.00007  -3.09849
    D7       -1.07284   0.00000  -0.00016  -0.00007  -0.00023  -1.07307
    D8        3.10597   0.00000   0.00001  -0.00007  -0.00006   3.10591
    D9        1.08015   0.00000  -0.00005  -0.00006  -0.00011   1.08005
   D10       -1.94718  -0.00001  -0.00077  -0.00013  -0.00090  -1.94808
   D11        1.16693  -0.00001  -0.00099  -0.00004  -0.00103   1.16590
   D12        0.17029  -0.00001  -0.00091  -0.00013  -0.00104   0.16925
   D13       -2.99879  -0.00001  -0.00113  -0.00004  -0.00117  -2.99996
   D14        2.19000  -0.00001  -0.00088  -0.00013  -0.00101   2.18900
   D15       -0.97907  -0.00001  -0.00110  -0.00004  -0.00114  -0.98021
   D16        3.11440   0.00000  -0.00015   0.00009  -0.00006   3.11433
   D17       -0.03238   0.00000   0.00000   0.00004   0.00004  -0.03234
   D18       -0.00332   0.00000   0.00004   0.00001   0.00005  -0.00326
   D19        3.13310   0.00000   0.00019  -0.00003   0.00015   3.13325
   D20       -3.11982   0.00000   0.00013   0.00006   0.00018  -3.11963
   D21        0.02431   0.00000   0.00007  -0.00002   0.00005   0.02436
   D22        0.00072   0.00000  -0.00004   0.00012   0.00008   0.00080
   D23       -3.13834   0.00000  -0.00010   0.00004  -0.00005  -3.13839
   D24        0.00472  -0.00001  -0.00002  -0.00014  -0.00016   0.00456
   D25       -3.03264  -0.00001  -0.00011   0.00016   0.00005  -3.03259
   D26       -3.13210  -0.00001  -0.00016  -0.00010  -0.00026  -3.13235
   D27        0.11373  -0.00001  -0.00025   0.00020  -0.00005   0.11368
   D28        0.00225  -0.00001   0.00003  -0.00022  -0.00018   0.00207
   D29       -3.13918   0.00000   0.00013  -0.00004   0.00009  -3.13909
   D30        3.14131   0.00000   0.00009  -0.00014  -0.00005   3.14125
   D31       -0.00013   0.00000   0.00019   0.00003   0.00022   0.00009
   D32       -0.00422   0.00001  -0.00001   0.00022   0.00021  -0.00401
   D33        3.03642   0.00001   0.00008  -0.00007   0.00001   3.03642
   D34        3.13721   0.00000  -0.00011   0.00004  -0.00007   3.13714
   D35       -0.10534   0.00000  -0.00003  -0.00025  -0.00028  -0.10561
   D36        1.65900   0.00000   0.00043  -0.00050  -0.00007   1.65893
   D37       -2.93797  -0.00001   0.00083  -0.00050   0.00033  -2.93765
   D38        0.06177  -0.00001   0.00076  -0.00058   0.00018   0.06195
   D39       -1.42499   0.00001   0.00095  -0.00052   0.00043  -1.42456
   D40       -1.35985   0.00000   0.00033  -0.00015   0.00018  -1.35967
   D41        0.32637  -0.00001   0.00072  -0.00015   0.00057   0.32694
   D42       -2.95707  -0.00001   0.00065  -0.00023   0.00043  -2.95664
   D43        1.83936   0.00001   0.00084  -0.00017   0.00067   1.84003
   D44        1.08766   0.00000  -0.00007   0.00003  -0.00005   1.08761
   D45       -3.07940   0.00000  -0.00005   0.00000  -0.00005  -3.07945
   D46       -1.02763   0.00000  -0.00006   0.00002  -0.00004  -1.02767
   D47       -1.01504   0.00000  -0.00010   0.00002  -0.00007  -1.01511
   D48        1.10108   0.00000  -0.00008   0.00000  -0.00008   1.10101
   D49       -3.13033   0.00000  -0.00008   0.00002  -0.00007  -3.13040
   D50       -3.10390   0.00000  -0.00006   0.00003  -0.00003  -3.10393
   D51       -0.98778   0.00000  -0.00004   0.00001  -0.00003  -0.98781
   D52        1.06399   0.00000  -0.00005   0.00002  -0.00003   1.06397
   D53       -1.04673   0.00000   0.00010  -0.00014  -0.00003  -1.04676
   D54        1.07154   0.00000   0.00015  -0.00012   0.00002   1.07157
   D55       -3.12734   0.00000   0.00015  -0.00012   0.00003  -3.12731
   D56        3.10914   0.00000   0.00007  -0.00012  -0.00005   3.10909
   D57       -1.05577   0.00000   0.00011  -0.00011   0.00001  -1.05576
   D58        1.02853   0.00000   0.00011  -0.00010   0.00001   1.02854
   D59        1.07872   0.00000   0.00013  -0.00012   0.00001   1.07873
   D60       -3.08619   0.00000   0.00017  -0.00011   0.00006  -3.08613
   D61       -1.00189   0.00000   0.00017  -0.00010   0.00007  -1.00183
   D62       -0.97877   0.00000  -0.00016   0.00052   0.00036  -0.97841
   D63        2.11506   0.00000  -0.00011   0.00019   0.00009   2.11514
   D64       -3.11626   0.00001  -0.00017   0.00050   0.00033  -3.11593
   D65       -0.02243   0.00000  -0.00012   0.00017   0.00006  -0.02238
   D66        1.10982  -0.00001  -0.00031   0.00049   0.00018   1.11000
   D67       -2.07954  -0.00001  -0.00026   0.00017  -0.00009  -2.07963
   D68        2.95345   0.00001   0.00018  -0.00025  -0.00007   2.95338
   D69       -0.13716   0.00001   0.00013   0.00009   0.00022  -0.13694
   D70       -2.97878   0.00000  -0.00009   0.00010   0.00001  -2.97877
   D71        0.11539  -0.00001  -0.00004  -0.00022  -0.00026   0.11513
   D72        0.06151  -0.00001  -0.00020   0.00007  -0.00014   0.06137
   D73       -0.07922   0.00000  -0.00007   0.00019   0.00012  -0.07910
   D74        2.26031   0.00001   0.00041  -0.00028   0.00013   2.26044
   D75       -1.04075   0.00000   0.00005   0.00005   0.00010  -1.04065
   D76        1.07961   0.00000   0.00001   0.00006   0.00007   1.07969
   D77        3.10147   0.00000   0.00002   0.00008   0.00010   3.10157
   D78       -3.13158   0.00000   0.00005   0.00007   0.00011  -3.13147
   D79       -1.01121   0.00000   0.00001   0.00007   0.00008  -1.01113
   D80        1.01065   0.00000   0.00002   0.00009   0.00011   1.01076
   D81        1.06799   0.00000   0.00005   0.00007   0.00012   1.06811
   D82       -3.09482   0.00000   0.00001   0.00007   0.00009  -3.09474
   D83       -1.07296   0.00000   0.00002   0.00009   0.00011  -1.07285
   D84       -0.21110   0.00000   0.00091   0.00066   0.00157  -0.20953
   D85        2.90793   0.00000   0.00072   0.00054   0.00126   2.90919
   D86       -2.33056   0.00000   0.00096   0.00067   0.00163  -2.32893
   D87        0.78847   0.00000   0.00077   0.00055   0.00132   0.78979
   D88        1.92562   0.00000   0.00091   0.00064   0.00155   1.92717
   D89       -1.23854   0.00000   0.00072   0.00053   0.00124  -1.23729
   D90        3.11781   0.00000  -0.00023  -0.00016  -0.00039   3.11743
   D91        0.01420   0.00000  -0.00019  -0.00004  -0.00023   0.01397
   D92       -0.00412   0.00000  -0.00006  -0.00006  -0.00012  -0.00423
   D93       -3.10773   0.00000  -0.00002   0.00006   0.00004  -3.10769
   D94       -3.11630   0.00000   0.00020   0.00006   0.00027  -3.11603
   D95       -0.01257   0.00001   0.00034   0.00013   0.00047  -0.01211
   D96        0.00818   0.00000   0.00005  -0.00003   0.00003   0.00821
   D97        3.11191   0.00000   0.00019   0.00004   0.00023   3.11214
   D98       -0.00145   0.00001   0.00004   0.00012   0.00017  -0.00128
   D99       -2.91142   0.00001   0.00008   0.00056   0.00064  -2.91078
   D100       3.10543   0.00000   0.00001   0.00001   0.00002   3.10545
   D101       0.19545   0.00000   0.00004   0.00045   0.00050   0.19595
   D102      -0.00948   0.00000  -0.00003   0.00010   0.00008  -0.00940
   D103       3.07593   0.00001   0.00005   0.00002   0.00007   3.07600
   D104      -3.11323   0.00000  -0.00016   0.00004  -0.00012  -3.11335
   D105      -0.02782   0.00000  -0.00008  -0.00005  -0.00013  -0.02795
   D106       0.00666   0.00000  -0.00001  -0.00014  -0.00015   0.00652
   D107       2.91346  -0.00001  -0.00006  -0.00062  -0.00068   2.91278
   D108      -3.07954  -0.00001  -0.00009  -0.00005  -0.00014  -3.07967
   D109      -0.17274  -0.00002  -0.00015  -0.00053  -0.00068  -0.17341
   D110      -0.44345   0.00000   0.00023   0.00015   0.00038  -0.44307
   D111      -2.09062  -0.00001  -0.00027  -0.00004  -0.00031  -2.09093
   D112       1.26284  -0.00001   0.00005   0.00001   0.00006   1.26289
   D113       2.83311  -0.00001  -0.00010  -0.00001  -0.00010   2.83300
   D114       2.97317   0.00001   0.00028   0.00068   0.00097   2.97414
   D115       1.32600   0.00000  -0.00022   0.00050   0.00028   1.32629
   D116      -1.60372   0.00000   0.00010   0.00055   0.00065  -1.60308
   D117      -0.03345   0.00000  -0.00005   0.00053   0.00049  -0.03297
   D118      -1.06279   0.00000   0.00003  -0.00008  -0.00005  -1.06283
   D119       3.09319   0.00000   0.00005  -0.00008  -0.00003   3.09317
   D120       1.06854   0.00000   0.00003  -0.00005  -0.00002   1.06851
   D121       1.04649   0.00000   0.00003  -0.00007  -0.00004   1.04645
   D122      -1.08072   0.00000   0.00005  -0.00007  -0.00002  -1.08073
   D123      -3.10537   0.00000   0.00003  -0.00004  -0.00001  -3.10539
   D124       3.13831   0.00000   0.00003  -0.00008  -0.00004   3.13827
   D125       1.01111   0.00000   0.00005  -0.00007  -0.00003   1.01108
   D126      -1.01355   0.00000   0.00003  -0.00005  -0.00002  -1.01357
   D127       0.29012   0.00000  -0.00002   0.00000  -0.00002   0.29009
   D128      -2.85895   0.00000   0.00013  -0.00004   0.00009  -2.85886
   D129       2.41518  -0.00001  -0.00004  -0.00002  -0.00005   2.41513
   D130      -0.73388   0.00000   0.00012  -0.00006   0.00006  -0.73383
   D131      -1.83572   0.00000  -0.00002  -0.00001  -0.00003  -1.83575
   D132       1.29840   0.00000   0.00013  -0.00005   0.00009   1.29848
   D133       3.14014   0.00001   0.00007   0.00003   0.00011   3.14025
   D134       0.00986   0.00001   0.00020   0.00020   0.00039   0.01025
   D135       0.00503   0.00000  -0.00006   0.00007   0.00001   0.00504
   D136      -3.12525   0.00001   0.00006   0.00023   0.00029  -3.12496
   D137      -3.14126  -0.00001  -0.00004  -0.00016  -0.00020  -3.14146
   D138       0.01111   0.00000   0.00004  -0.00001   0.00003   0.01114
   D139      -0.00539  -0.00001   0.00007  -0.00019  -0.00011  -0.00551
   D140      -3.13621   0.00000   0.00016  -0.00004   0.00012  -3.13609
   D141      -0.00288   0.00000   0.00002   0.00008   0.00010  -0.00278
   D142       3.07218   0.00000  -0.00018   0.00032   0.00014   3.07231
   D143       3.12845   0.00000  -0.00009  -0.00007  -0.00016   3.12829
   D144      -0.07968  -0.00001  -0.00029   0.00017  -0.00012  -0.07980
   D145       0.00384   0.00000  -0.00006   0.00024   0.00018   0.00402
   D146      -3.13061   0.00001   0.00006   0.00006   0.00013  -3.13048
   D147       3.13465   0.00000  -0.00015   0.00010  -0.00005   3.13460
   D148       0.00020   0.00000  -0.00002  -0.00008  -0.00010   0.00010
   D149      -0.00062   0.00000   0.00003  -0.00019  -0.00017  -0.00079
   D150      -3.07803   0.00000   0.00024  -0.00044  -0.00019  -3.07823
   D151       3.13395   0.00000  -0.00010  -0.00002  -0.00012   3.13384
   D152       0.05654   0.00000   0.00012  -0.00026  -0.00014   0.05640
   D153      -1.42140   0.00000   0.00052   0.00010   0.00062  -1.42077
   D154       0.47929   0.00001   0.00068   0.00051   0.00120   0.48049
   D155       1.79257   0.00001   0.00063   0.00031   0.00094   1.79351
   D156       3.09492   0.00000   0.00044  -0.00007   0.00037   3.09529
   D157       1.64277  -0.00001   0.00027   0.00039   0.00066   1.64343
   D158      -2.73973   0.00001   0.00043   0.00080   0.00123  -2.73849
   D159      -1.42645   0.00000   0.00038   0.00060   0.00098  -1.42547
   D160      -0.12410   0.00000   0.00019   0.00022   0.00041  -0.12369
   D161       0.04182   0.00000   0.00009  -0.00008   0.00001   0.04183
   D162      -2.51613   0.00000   0.00002   0.00001   0.00003  -2.51610
   D163       1.92883  -0.00001  -0.00045  -0.00065  -0.00110   1.92773
   D164       0.03363  -0.00002  -0.00051  -0.00105  -0.00156   0.03207
   D165      -1.30308  -0.00001  -0.00053  -0.00084  -0.00137  -1.30445
   D166      -2.59724  -0.00001  -0.00036  -0.00045  -0.00082  -2.59806
   D167      -0.41605   0.00000  -0.00072  -0.00024  -0.00096  -0.41701
   D168      -2.31125  -0.00002  -0.00078  -0.00064  -0.00142  -2.31267
   D169       2.63522  -0.00001  -0.00080  -0.00043  -0.00123   2.63399
   D170       1.34106  -0.00001  -0.00064  -0.00004  -0.00067   1.34039
   D171       0.86750   0.00001   0.00003  -0.00021  -0.00018   0.86731
   D172      -2.29297   0.00001   0.00011  -0.00021  -0.00010  -2.29306
   D173       0.03353   0.00000   0.00004  -0.00019  -0.00016   0.03337
   D174      -3.11841   0.00001   0.00005   0.00020   0.00025  -3.11815
   D175      -3.09022   0.00000  -0.00004  -0.00020  -0.00024  -3.09046
   D176       0.04103   0.00000  -0.00003   0.00020   0.00017   0.04120
   D177      -1.13999   0.00000  -0.00019  -0.00013  -0.00032  -1.14030
   D178       0.90144   0.00000  -0.00017  -0.00013  -0.00031   0.90113
   D179       3.02874   0.00000  -0.00021  -0.00010  -0.00031   3.02843
   D180       1.98380   0.00000  -0.00011  -0.00013  -0.00023   1.98357
   D181      -2.25796   0.00000  -0.00010  -0.00013  -0.00022  -2.25818
   D182      -0.13066   0.00000  -0.00013  -0.00010  -0.00023  -0.13088
   D183       3.09616   0.00000   0.00037   0.00045   0.00082   3.09698
   D184       1.38078   0.00000   0.00009   0.00048   0.00057   1.38135
   D185      -1.63333   0.00001   0.00011   0.00053   0.00064  -1.63269
   D186      -0.17356  -0.00001  -0.00002   0.00047   0.00045  -0.17311
   D187      -1.69116   0.00000   0.00025  -0.00011   0.00014  -1.69102
   D188       0.34653   0.00000   0.00012  -0.00002   0.00010   0.34662
   D189       2.41346   0.00000   0.00017  -0.00004   0.00013   2.41359
   D190       1.46076  -0.00001   0.00023  -0.00051  -0.00027   1.46049
   D191      -2.78474  -0.00001   0.00010  -0.00042  -0.00032  -2.78506
   D192      -0.71780   0.00000   0.00015  -0.00044  -0.00028  -0.71809
   D193       0.79974   0.00000   0.00013   0.00035   0.00048   0.80022
   D194      -2.37503   0.00000   0.00006   0.00022   0.00029  -2.37474
   D195      -1.26876   0.00000   0.00017   0.00033   0.00049  -1.26827
   D196       1.83966   0.00000   0.00011   0.00020   0.00030   1.83996
   D197       2.96294   0.00000   0.00019   0.00028   0.00047   2.96341
   D198      -0.21183   0.00000   0.00013   0.00015   0.00028  -0.21155
   D199       1.24367   0.00000  -0.00013   0.00022   0.00009   1.24376
   D200      -1.86257   0.00000  -0.00007   0.00036   0.00029  -1.86228
   D201      -0.00886   0.00000   0.00009  -0.00008   0.00001  -0.00885
   D202      -2.98054  -0.00001   0.00006  -0.00014  -0.00008  -2.98062
   D203       3.09880   0.00000   0.00002  -0.00021  -0.00019   3.09861
   D204       0.12712   0.00000   0.00000  -0.00027  -0.00027   0.12685
   D205       2.01384  -0.00001  -0.00027  -0.00041  -0.00068   2.01316
   D206      -2.66916   0.00001   0.00012  -0.00027  -0.00016  -2.66932
   D207       0.32745   0.00001  -0.00014  -0.00022  -0.00036   0.32709
   D208      -1.26920   0.00001   0.00000  -0.00027  -0.00027  -1.26947
   D209      -2.28433   0.00001   0.00029   0.00023   0.00052  -2.28382
   D210      -0.19573   0.00000   0.00028   0.00020   0.00048  -0.19524
   D211       1.88181   0.00001   0.00024   0.00026   0.00050   1.88231
   D212       1.02541   0.00000   0.00027   0.00017   0.00044   1.02585
   D213       3.11402   0.00000   0.00027   0.00014   0.00041   3.11442
   D214      -1.09163   0.00000   0.00022   0.00020   0.00042  -1.09121
         Item               Value     Threshold  Converged?
 Maximum Force            0.000033     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.008485     0.001800     NO 
 RMS     Displacement     0.001428     0.001200     NO 
 Predicted change in Energy=-2.757290D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.562116   -3.114287   -2.595611
      2          6           0       -3.833779   -1.884144   -3.201571
      3          6           0       -2.472444   -1.640649   -2.610974
      4          6           0       -1.974025   -0.628927   -1.802349
      5          7           0       -1.394361   -2.521250   -2.792468
      6          6           0       -0.307577   -2.031311   -2.107526
      7          7           0       -0.627426   -0.884242   -1.492427
      8          6           0       -5.356279   -0.397220    0.173737
      9          6           0       -5.861975    0.860401    0.913576
     10          6           0       -5.114282    2.152492    0.492661
     11          6           0       -3.628059    2.030009    0.785257
     12          8           0       -3.179424    1.766710    1.934036
     13          8           0       -2.814036    2.166524   -0.291020
     14          6           0       -2.480053   -2.886471    4.079602
     15          6           0       -1.075369   -2.495051    4.589003
     16          6           0       -0.256998   -1.746995    3.568306
     17          6           0       -0.420636   -1.524246    2.210126
     18          7           0        0.926202   -1.063977    3.901165
     19          6           0        1.429289   -0.454827    2.777711
     20          7           0        0.631409   -0.723574    1.734373
     21          6           0        4.162042   -4.725008   -0.492159
     22          6           0        4.801357   -3.502728   -1.183379
     23          6           0        3.905063   -2.294258   -1.160196
     24          6           0        2.784548   -1.979842   -0.406669
     25          7           0        4.102825   -1.177816   -1.990433
     26          6           0        3.124782   -0.249198   -1.732178
     27          7           0        2.313886   -0.712941   -0.774877
     28          1           0       -5.553672   -3.229807   -3.048971
     29          1           0       -4.691331   -2.995147   -1.514132
     30          1           0       -4.005628   -4.044647   -2.772250
     31          1           0       -4.439369   -0.986903   -3.034599
     32          1           0       -3.755828   -2.007454   -4.292051
     33          1           0       -2.483857    0.247938   -1.435565
     34          1           0       -1.415694   -3.372708   -3.338695
     35          1           0        0.654244   -2.515948   -2.082576
     36          1           0       -4.301078   -0.593537    0.402288
     37          1           0       -5.456608   -0.278815   -0.914136
     38          1           0       -5.935975   -1.280789    0.471788
     39          1           0       -6.934390    0.998109    0.718862
     40          1           0       -5.741620    0.724057    1.995587
     41          1           0       -5.255061    2.358563   -0.573515
     42          1           0       -5.511659    3.001501    1.064788
     43          1           0       -3.056824   -1.998276    3.796403
     44          1           0       -3.031065   -3.416586    4.864325
     45          1           0       -2.417022   -3.550862    3.208434
     46          1           0       -1.183761   -1.870574    5.488358
     47          1           0       -0.537271   -3.402366    4.903369
     48          1           0       -1.218876   -1.848542    1.563795
     49          1           0        1.325345   -1.001280    4.829327
     50          1           0        2.296621    0.186625    2.740049
     51          1           0        3.950964   -4.519324    0.564366
     52          1           0        3.223469   -5.011985   -0.981546
     53          1           0        4.842057   -5.583013   -0.532726
     54          1           0        5.044627   -3.760010   -2.225019
     55          1           0        5.756491   -3.266933   -0.690791
     56          1           0        2.299137   -2.555208    0.363029
     57          1           0        4.841301   -1.078822   -2.675732
     58          1           0        3.011797    0.703752   -2.220664
     59          8           0       -0.644288    1.463628    0.533599
     60          1           0       -0.912375    1.332815    1.468621
     61          1           0       -1.758554    1.891405   -0.002827
     62          6           0        3.648461    2.720015    0.992458
     63          8           0        3.023132    1.830462    1.630406
     64          7           0        2.998104    3.688968    0.262383
     65          6           0        1.541315    3.790424    0.200125
     66          6           0        0.936036    3.120128   -1.041381
     67          8           0        1.314661    1.955753   -1.404014
     68          7           0       -0.030361    3.810124   -1.686387
     69          1           0        1.119186    3.253139    1.056417
     70          1           0        1.243810    4.843957    0.266072
     71          1           0        3.551560    4.366703   -0.247482
     72          1           0       -0.303734    4.714565   -1.316237
     73          6           0       -0.857039    3.249167   -2.770656
     74          1           0       -0.871612    3.934651   -3.625091
     75          1           0       -0.421965    2.295899   -3.076307
     76          1           0       -1.876275    3.078747   -2.406349
     77          6           0        5.167039    2.799071    1.004540
     78          1           0        5.505002    3.037057    2.019891
     79          1           0        5.579758    1.818699    0.744884
     80          1           0        5.568640    3.551220    0.317146
     81         29           0        0.669620    0.222731   -0.113399
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974255      0.0703784      0.0644904
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5154.8515208421 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33948 LenP2D=  123246.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000326   -0.000006    0.000057 Ang=   0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47957389     A.U. after   14 cycles
            NFock= 14  Conv=0.34D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33948 LenP2D=  123246.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000631   -0.000006343    0.000001124
      3        6           0.000009407    0.000017549    0.000008592
      4        6          -0.000000349   -0.000026047   -0.000008788
      5        7          -0.000011690    0.000004282   -0.000006177
      6        6          -0.000001690   -0.000011364    0.000001116
      7        7          -0.000007774    0.000009297    0.000026315
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000004017    0.000019642    0.000001641
     10        6           0.000010337   -0.000031481   -0.000004900
     11        6          -0.000014062    0.000018024   -0.000000075
     12        8           0.000027561    0.000000350    0.000004607
     13        8          -0.000046903   -0.000009725    0.000025814
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000004010    0.000001295    0.000005773
     16        6           0.000023180    0.000002881   -0.000026015
     17        6          -0.000029139   -0.000014107    0.000008836
     18        7          -0.000020932   -0.000001867    0.000016918
     19        6          -0.000020002   -0.000007327   -0.000022818
     20        7           0.000076711    0.000011717    0.000005096
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000006955   -0.000000580   -0.000006367
     23        6           0.000033449   -0.000023328    0.000005031
     24        6          -0.000019533   -0.000014087    0.000017481
     25        7          -0.000009179    0.000018155   -0.000003438
     26        6           0.000005423   -0.000028363   -0.000011554
     27        7          -0.000002328    0.000070604   -0.000003024
     28        1           0.000000233   -0.000000509    0.000000600
     29        1           0.000000127   -0.000000585   -0.000001320
     30        1          -0.000000884    0.000000324    0.000001417
     31        1           0.000000612    0.000001905   -0.000002511
     32        1          -0.000000187   -0.000001436   -0.000000505
     33        1           0.000001749    0.000006036   -0.000001695
     34        1           0.000000241    0.000001137   -0.000000319
     35        1           0.000001456   -0.000001804   -0.000000716
     36        1          -0.000000776   -0.000000231    0.000001221
     37        1          -0.000000289   -0.000000468   -0.000001515
     38        1           0.000000447    0.000000762    0.000000544
     39        1           0.000001357   -0.000002032    0.000000674
     40        1           0.000000674   -0.000002882   -0.000000086
     41        1          -0.000000321    0.000003466   -0.000001081
     42        1          -0.000003065    0.000004614    0.000000455
     43        1           0.000001055   -0.000000190   -0.000000964
     44        1          -0.000000039   -0.000000339   -0.000000175
     45        1           0.000001159    0.000000971   -0.000000965
     46        1          -0.000002046   -0.000000231    0.000001440
     47        1          -0.000000059   -0.000000366   -0.000001748
     48        1           0.000002914    0.000002111    0.000000663
     49        1           0.000004282    0.000000525    0.000001820
     50        1           0.000009779    0.000009535    0.000005538
     51        1           0.000001266    0.000000230    0.000000225
     52        1           0.000001831   -0.000001822    0.000001168
     53        1          -0.000000211   -0.000000794    0.000000977
     54        1          -0.000002980    0.000004842    0.000003694
     55        1           0.000001886   -0.000000610    0.000006162
     56        1           0.000007023   -0.000000028   -0.000010610
     57        1           0.000000201   -0.000000569   -0.000000580
     58        1          -0.000000403    0.000003033    0.000002136
     59        8           0.000026752   -0.000019407   -0.000005192
     60        1          -0.000043003    0.000015967    0.000007041
     61        1           0.000025555   -0.000007685   -0.000020174
     62        6          -0.000002287    0.000003866    0.000008952
     63        8           0.000012716   -0.000005626   -0.000021660
     64        7          -0.000005413   -0.000007822   -0.000017662
     65        6           0.000006112   -0.000006347    0.000003011
     66        6          -0.000031455   -0.000022797   -0.000027467
     67        8          -0.000001833    0.000035446    0.000025022
     68        7           0.000015103    0.000008524    0.000002791
     69        1           0.000002403   -0.000000018    0.000004617
     70        1          -0.000000659    0.000000231    0.000001697
     71        1           0.000003248    0.000004038    0.000010083
     72        1          -0.000007031    0.000004796   -0.000004233
     73        6          -0.000000501   -0.000000706    0.000001403
     74        1           0.000004297   -0.000000198    0.000004343
     75        1          -0.000001253    0.000000856   -0.000001696
     76        1           0.000001668   -0.000007570   -0.000003747
     77        6          -0.000002541    0.000001771    0.000005672
     78        1          -0.000000171   -0.000000572   -0.000000675
     79        1           0.000000756    0.000000630   -0.000002090
     80        1          -0.000000988   -0.000000346   -0.000001369
     81       29          -0.000008724   -0.000026301   -0.000004258
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000076711 RMS     0.000012736

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000049247 RMS     0.000006330
 Search for a local minimum.
 Step number  35 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35
 DE= -1.65D-07 DEPred=-2.76D-07 R= 5.98D-01
 Trust test= 5.98D-01 RLast= 9.29D-03 DXMaxT set to 1.80D+00
 ITU=  0  0  0  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00089   0.00189   0.00221   0.00230   0.00231
     Eigenvalues ---    0.00231   0.00249   0.00343   0.00410   0.00468
     Eigenvalues ---    0.00471   0.00530   0.00549   0.00626   0.00729
     Eigenvalues ---    0.00791   0.00902   0.01033   0.01163   0.01285
     Eigenvalues ---    0.01317   0.01386   0.01428   0.01465   0.01542
     Eigenvalues ---    0.01632   0.01672   0.01735   0.01761   0.01828
     Eigenvalues ---    0.01840   0.01874   0.02004   0.02028   0.02098
     Eigenvalues ---    0.02211   0.02236   0.02245   0.02279   0.02302
     Eigenvalues ---    0.02319   0.02384   0.02587   0.02700   0.03037
     Eigenvalues ---    0.03345   0.03582   0.03665   0.03911   0.03984
     Eigenvalues ---    0.04046   0.04100   0.04247   0.04455   0.04542
     Eigenvalues ---    0.04686   0.04716   0.04996   0.05306   0.05331
     Eigenvalues ---    0.05360   0.05375   0.05382   0.05399   0.05420
     Eigenvalues ---    0.05428   0.05487   0.05514   0.05517   0.05540
     Eigenvalues ---    0.05663   0.06017   0.06366   0.06697   0.06879
     Eigenvalues ---    0.07050   0.07402   0.07478   0.07548   0.07636
     Eigenvalues ---    0.08003   0.08287   0.08429   0.08959   0.09186
     Eigenvalues ---    0.09358   0.09473   0.09530   0.09739   0.10128
     Eigenvalues ---    0.10475   0.10642   0.11850   0.12201   0.12529
     Eigenvalues ---    0.12856   0.12958   0.13002   0.13493   0.13843
     Eigenvalues ---    0.14133   0.14534   0.15781   0.15910   0.15978
     Eigenvalues ---    0.15980   0.15987   0.15989   0.15996   0.15997
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16004   0.16006   0.16008   0.16011   0.16016
     Eigenvalues ---    0.16022   0.16032   0.16056   0.16058   0.16108
     Eigenvalues ---    0.16159   0.16783   0.18300   0.19301   0.20175
     Eigenvalues ---    0.21020   0.21277   0.21827   0.22083   0.22171
     Eigenvalues ---    0.22372   0.22770   0.23020   0.23086   0.23510
     Eigenvalues ---    0.23597   0.23686   0.24379   0.24478   0.24739
     Eigenvalues ---    0.24942   0.25167   0.25345   0.25605   0.27305
     Eigenvalues ---    0.27742   0.28081   0.28124   0.28182   0.28209
     Eigenvalues ---    0.29430   0.30546   0.31429   0.31474   0.31671
     Eigenvalues ---    0.33326   0.33596   0.33629   0.33642   0.33688
     Eigenvalues ---    0.33703   0.33751   0.33764   0.33767   0.33829
     Eigenvalues ---    0.33862   0.33977   0.33981   0.34026   0.34043
     Eigenvalues ---    0.34056   0.34063   0.34087   0.34094   0.34102
     Eigenvalues ---    0.34119   0.34164   0.34173   0.34176   0.34227
     Eigenvalues ---    0.34230   0.34244   0.34260   0.34288   0.34538
     Eigenvalues ---    0.34606   0.35070   0.35417   0.36007   0.36306
     Eigenvalues ---    0.36313   0.36337   0.36348   0.36367   0.39233
     Eigenvalues ---    0.39437   0.39787   0.42401   0.42555   0.42688
     Eigenvalues ---    0.45148   0.45168   0.45227   0.45493   0.45595
     Eigenvalues ---    0.45607   0.45701   0.45824   0.48721   0.48977
     Eigenvalues ---    0.49046   0.49229   0.49392   0.54832   0.55045
     Eigenvalues ---    0.55311   0.55488   0.55716   0.71655   0.71917
     Eigenvalues ---    0.747621000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-5.24742971D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.36057    0.05334   -0.63348    0.07614    0.14342
 Iteration  1 RMS(Cart)=  0.00130346 RMS(Int)=  0.00000049
 Iteration  2 RMS(Cart)=  0.00000075 RMS(Int)=  0.00000009
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00000   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977  -0.00001   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00000   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00000   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00000   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473   0.00000   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00000   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00001   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00000   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231   0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93420   0.00000  -0.00002   0.00001  -0.00001   2.93419
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07051   0.00000   0.00001   0.00000   0.00001   2.07052
    R4        2.07565   0.00000   0.00001   0.00000   0.00001   2.07566
    R5        2.84172   0.00000   0.00000   0.00000   0.00000   2.84172
    R6        2.06980   0.00000  -0.00001   0.00000  -0.00001   2.06979
    R7        2.07907   0.00000  -0.00001   0.00000  -0.00001   2.07906
    R8        2.62249   0.00001   0.00000   0.00001   0.00001   2.62249
    R9        2.65280  -0.00001  -0.00002  -0.00001  -0.00003   2.65277
   R10        2.65543   0.00000  -0.00001  -0.00001  -0.00002   2.65540
   R11        2.03824   0.00000  -0.00001  -0.00001  -0.00002   2.03822
   R12        2.59814   0.00000   0.00001  -0.00001   0.00001   2.59815
   R13        1.91208   0.00000   0.00000   0.00000   0.00000   1.91208
   R14        2.53281  -0.00001  -0.00001   0.00000   0.00000   2.53280
   R15        2.03582   0.00000   0.00001   0.00000   0.00001   2.03583
   R16        4.14425   0.00002   0.00002  -0.00025  -0.00023   4.14402
   R17        2.91821   0.00000  -0.00001   0.00000  -0.00002   2.91819
   R18        2.07373   0.00000  -0.00001   0.00000  -0.00001   2.07373
   R19        2.07660   0.00000  -0.00001   0.00000  -0.00001   2.07659
   R20        2.07490   0.00000   0.00000   0.00000   0.00000   2.07489
   R21        2.93103   0.00001   0.00009  -0.00001   0.00009   2.93112
   R22        2.07608   0.00000   0.00000   0.00000   0.00000   2.07608
   R23        2.07339   0.00000   0.00000  -0.00001   0.00000   2.07338
   R24        2.87181   0.00000  -0.00008   0.00000  -0.00008   2.87173
   R25        2.06924   0.00000  -0.00002   0.00000  -0.00002   2.06922
   R26        2.07531   0.00000  -0.00001   0.00000  -0.00001   2.07530
   R27        2.38307   0.00000   0.00002   0.00001   0.00003   2.38310
   R28        2.56310   0.00001   0.00003   0.00000   0.00003   2.56313
   R29        4.44965  -0.00002  -0.00232  -0.00138  -0.00371   4.44594
   R30        2.13195   0.00005  -0.00015   0.00015   0.00000   2.13196
   R31        2.91890   0.00000   0.00002  -0.00001   0.00001   2.91891
   R32        2.07161   0.00000   0.00000   0.00000   0.00000   2.07160
   R33        2.07046   0.00000   0.00000   0.00000   0.00000   2.07045
   R34        2.07381   0.00000   0.00000   0.00000   0.00000   2.07382
   R35        2.84787   0.00000  -0.00001   0.00000  -0.00001   2.84786
   R36        2.07918   0.00000   0.00000   0.00000   0.00000   2.07918
   R37        2.08007   0.00000   0.00000   0.00000   0.00000   2.08007
   R38        2.61920   0.00001   0.00001   0.00000   0.00001   2.61921
   R39        2.65725  -0.00001  -0.00003  -0.00002  -0.00005   2.65720
   R40        2.65519   0.00001  -0.00003   0.00003   0.00000   2.65519
   R41        2.03538   0.00000  -0.00001   0.00000  -0.00001   2.03538
   R42        2.59541   0.00000   0.00001   0.00000   0.00001   2.59541
   R43        1.91295   0.00000   0.00000   0.00000   0.00000   1.91295
   R44        2.53350   0.00000  -0.00001   0.00001   0.00000   2.53350
   R45        2.03980   0.00000  -0.00001   0.00001   0.00000   2.03981
   R46        3.92373   0.00001   0.00006   0.00003   0.00010   3.92382
   R47        2.91562   0.00000   0.00001   0.00000   0.00002   2.91564
   R48        2.07277   0.00000   0.00000   0.00000   0.00000   2.07277
   R49        2.07248   0.00000   0.00000   0.00000   0.00000   2.07248
   R50        2.07030   0.00000   0.00000   0.00000   0.00000   2.07030
   R51        2.84357   0.00000   0.00000  -0.00001  -0.00001   2.84356
   R52        2.07903   0.00000   0.00000   0.00000   0.00001   2.07904
   R53        2.07915   0.00000  -0.00001   0.00000  -0.00001   2.07914
   R54        2.61999   0.00001   0.00000   0.00001   0.00000   2.61999
   R55        2.65562  -0.00001   0.00001  -0.00002  -0.00001   2.65561
   R56        2.64706  -0.00002  -0.00003  -0.00002  -0.00004   2.64702
   R57        2.03451   0.00000   0.00001   0.00000   0.00001   2.03452
   R58        2.59491   0.00000  -0.00003   0.00000  -0.00002   2.59489
   R59        1.91300   0.00000   0.00000   0.00000   0.00000   1.91300
   R60        2.52760   0.00001   0.00003   0.00001   0.00004   2.52764
   R61        2.03486   0.00000   0.00001   0.00000   0.00000   2.03486
   R62        3.78731   0.00001  -0.00023   0.00000  -0.00023   3.78708
   R63        1.85468   0.00000  -0.00001   0.00003   0.00002   1.85469
   R64        2.47282   0.00002   0.00000   0.00008   0.00008   2.47290
   R65        3.62748   0.00002   0.00012  -0.00004   0.00008   3.62756
   R66        2.38234   0.00000  -0.00003   0.00000  -0.00003   2.38231
   R67        2.60127   0.00000   0.00005   0.00000   0.00005   2.60132
   R68        2.87367   0.00000  -0.00001  -0.00001  -0.00002   2.87366
   R69        6.31425   0.00002  -0.00041   0.00327   0.00286   6.31712
   R70        2.76211   0.00000   0.00001  -0.00001   0.00001   2.76211
   R71        1.91376   0.00000   0.00000   0.00000   0.00000   1.91376
   R72        2.90121   0.00000   0.00001   0.00000   0.00001   2.90121
   R73        2.07018   0.00000   0.00000  -0.00001  -0.00001   2.07017
   R74        2.07250   0.00000  -0.00001   0.00000  -0.00001   2.07249
   R75        2.41311   0.00003  -0.00004   0.00001  -0.00003   2.41308
   R76        2.55361  -0.00001   0.00006   0.00000   0.00006   2.55367
   R77        4.26138  -0.00002   0.00050   0.00069   0.00120   4.26257
   R78        1.91764   0.00000   0.00000   0.00000   0.00000   1.91763
   R79        2.78612   0.00000  -0.00007   0.00000  -0.00008   2.78604
   R80        2.07023   0.00000   0.00001   0.00001   0.00001   2.07024
   R81        2.06269   0.00000   0.00001   0.00000   0.00000   2.06269
   R82        2.07061   0.00000   0.00000  -0.00001  -0.00001   2.07061
   R83        2.07164   0.00000   0.00000   0.00000   0.00000   2.07164
   R84        2.06913   0.00000   0.00000   0.00000   0.00000   2.06913
   R85        2.06968   0.00000   0.00000   0.00000   0.00000   2.06968
    A1        1.92445   0.00000   0.00004  -0.00002   0.00002   1.92447
    A2        1.93304   0.00000  -0.00001   0.00001   0.00000   1.93304
    A3        1.95050   0.00000   0.00005   0.00000   0.00005   1.95055
    A4        1.88909   0.00000  -0.00001   0.00000  -0.00001   1.88908
    A5        1.87806   0.00000  -0.00006   0.00001  -0.00006   1.87800
    A6        1.88661   0.00000   0.00000   0.00000   0.00001   1.88662
    A7        1.98194   0.00000  -0.00006   0.00002  -0.00004   1.98190
    A8        1.90726   0.00000  -0.00002   0.00000  -0.00002   1.90724
    A9        1.90843   0.00000   0.00006  -0.00001   0.00005   1.90847
   A10        1.88391   0.00000  -0.00007   0.00000  -0.00007   1.88384
   A11        1.92121   0.00000   0.00007  -0.00002   0.00006   1.92127
   A12        1.85677   0.00000   0.00002   0.00000   0.00002   1.85678
   A13        2.30774   0.00000  -0.00012   0.00000  -0.00013   2.30761
   A14        2.14466   0.00000   0.00011   0.00000   0.00010   2.14476
   A15        1.83054   0.00000   0.00001   0.00000   0.00002   1.83056
   A16        1.91796  -0.00001  -0.00001  -0.00002  -0.00003   1.91793
   A17        2.24090   0.00000   0.00000   0.00002   0.00003   2.24092
   A18        2.12432   0.00000   0.00001  -0.00001   0.00000   2.12432
   A19        1.89558   0.00000  -0.00001   0.00001   0.00000   1.89558
   A20        2.19134   0.00000   0.00002   0.00000   0.00002   2.19135
   A21        2.19626   0.00000  -0.00001   0.00000  -0.00001   2.19625
   A22        1.92300   0.00000   0.00000  -0.00002  -0.00002   1.92298
   A23        2.16151   0.00000   0.00001   0.00002   0.00003   2.16154
   A24        2.19868   0.00000  -0.00001   0.00000  -0.00001   2.19866
   A25        1.85768   0.00000   0.00001   0.00002   0.00003   1.85771
   A26        2.23160   0.00000  -0.00002   0.00006   0.00004   2.23164
   A27        2.18883   0.00000   0.00001  -0.00010  -0.00009   2.18874
   A28        1.93992   0.00000   0.00004   0.00000   0.00004   1.93996
   A29        1.93547   0.00000  -0.00001   0.00000  -0.00002   1.93545
   A30        1.93094   0.00000  -0.00005   0.00001  -0.00004   1.93091
   A31        1.88941   0.00000   0.00000   0.00001   0.00001   1.88942
   A32        1.88302   0.00000   0.00002   0.00000   0.00001   1.88303
   A33        1.88308   0.00000   0.00000  -0.00001   0.00000   1.88308
   A34        1.97203   0.00000   0.00008  -0.00004   0.00005   1.97208
   A35        1.91434   0.00000   0.00000   0.00002   0.00002   1.91436
   A36        1.91277   0.00000   0.00002   0.00000   0.00001   1.91278
   A37        1.89446   0.00000  -0.00005   0.00002  -0.00003   1.89443
   A38        1.89469   0.00000  -0.00006  -0.00001  -0.00007   1.89463
   A39        1.87281   0.00000   0.00001   0.00001   0.00002   1.87283
   A40        1.93056  -0.00001  -0.00004  -0.00002  -0.00006   1.93050
   A41        1.93803   0.00000  -0.00002   0.00001  -0.00001   1.93802
   A42        1.90521   0.00000  -0.00013   0.00002  -0.00011   1.90510
   A43        1.90537   0.00000   0.00005  -0.00002   0.00003   1.90541
   A44        1.89218   0.00001   0.00005   0.00003   0.00009   1.89226
   A45        1.89151   0.00000   0.00009  -0.00002   0.00006   1.89157
   A46        2.14140   0.00000   0.00002   0.00001   0.00002   2.14142
   A47        2.01092   0.00000   0.00003   0.00001   0.00005   2.01097
   A48        2.12983   0.00000  -0.00005  -0.00001  -0.00006   2.12977
   A49        1.77311   0.00002   0.00019   0.00012   0.00030   1.77341
   A50        1.91160  -0.00001  -0.00014  -0.00007  -0.00021   1.91139
   A51        1.93729   0.00000  -0.00002  -0.00001  -0.00003   1.93727
   A52        1.92171   0.00000   0.00000   0.00000   0.00000   1.92172
   A53        1.94227   0.00000  -0.00003   0.00000  -0.00003   1.94224
   A54        1.88856   0.00000   0.00001  -0.00001   0.00000   1.88856
   A55        1.89195   0.00000   0.00003   0.00002   0.00004   1.89199
   A56        1.88024   0.00000   0.00000   0.00001   0.00001   1.88025
   A57        1.97824   0.00000  -0.00007  -0.00001  -0.00007   1.97816
   A58        1.90055   0.00000   0.00000  -0.00001  -0.00001   1.90054
   A59        1.90697   0.00000   0.00000   0.00001   0.00001   1.90698
   A60        1.90222   0.00000   0.00002   0.00000   0.00002   1.90224
   A61        1.91466   0.00000   0.00004   0.00001   0.00005   1.91471
   A62        1.85725   0.00000   0.00001   0.00001   0.00001   1.85727
   A63        2.31767   0.00000  -0.00012  -0.00003  -0.00015   2.31752
   A64        2.13852   0.00001   0.00012   0.00004   0.00016   2.13868
   A65        1.82683   0.00000   0.00000  -0.00002  -0.00001   1.82681
   A66        1.91238   0.00000   0.00000   0.00002   0.00001   1.91239
   A67        2.24867   0.00000  -0.00003  -0.00001  -0.00004   2.24862
   A68        2.12151   0.00000   0.00003   0.00000   0.00003   2.12155
   A69        1.90713   0.00001   0.00000   0.00002   0.00002   1.90714
   A70        2.18818   0.00000   0.00001   0.00001   0.00002   2.18820
   A71        2.18721  -0.00001   0.00000  -0.00003  -0.00003   2.18718
   A72        1.90675   0.00000   0.00000   0.00000   0.00000   1.90675
   A73        2.19745   0.00000   0.00004  -0.00003   0.00000   2.19745
   A74        2.17751   0.00000  -0.00003   0.00004   0.00001   2.17752
   A75        1.87165   0.00000   0.00001  -0.00003  -0.00002   1.87163
   A76        2.18317  -0.00002  -0.00015  -0.00025  -0.00040   2.18277
   A77        2.20215   0.00003   0.00005   0.00011   0.00016   2.20231
   A78        1.94198   0.00000  -0.00001   0.00001   0.00001   1.94198
   A79        1.94121   0.00000  -0.00002  -0.00001  -0.00002   1.94118
   A80        1.92479   0.00000   0.00001  -0.00001   0.00000   1.92479
   A81        1.89041   0.00000   0.00002   0.00001   0.00003   1.89044
   A82        1.87756   0.00000   0.00000   0.00000   0.00000   1.87756
   A83        1.88572   0.00000   0.00000  -0.00001  -0.00001   1.88571
   A84        1.96331  -0.00001  -0.00006  -0.00002  -0.00009   1.96322
   A85        1.90766   0.00000  -0.00001  -0.00001  -0.00002   1.90764
   A86        1.90596   0.00000   0.00001   0.00001   0.00002   1.90598
   A87        1.91145   0.00000   0.00002   0.00001   0.00002   1.91147
   A88        1.91567   0.00001   0.00005   0.00002   0.00007   1.91573
   A89        1.85673   0.00000   0.00000   0.00000   0.00000   1.85673
   A90        2.30756  -0.00002  -0.00010  -0.00004  -0.00014   2.30742
   A91        2.14731   0.00002   0.00011   0.00005   0.00016   2.14746
   A92        1.82830   0.00000  -0.00001   0.00000  -0.00001   1.82828
   A93        1.91113   0.00000   0.00002   0.00000   0.00002   1.91115
   A94        2.25461   0.00000   0.00000  -0.00001  -0.00001   2.25459
   A95        2.11739   0.00000  -0.00002   0.00001  -0.00001   2.11738
   A96        1.90277   0.00000   0.00000   0.00001   0.00001   1.90278
   A97        2.18989   0.00000  -0.00003   0.00000  -0.00002   2.18986
   A98        2.19047   0.00000   0.00002  -0.00001   0.00001   2.19048
   A99        1.90916   0.00000   0.00000  -0.00001  -0.00001   1.90916
   A100       2.19925   0.00000   0.00004   0.00001   0.00005   2.19930
   A101       2.17475   0.00000  -0.00004   0.00000  -0.00005   2.17470
   A102       1.87340   0.00000  -0.00001   0.00000  -0.00001   1.87339
   A103       2.22832   0.00003  -0.00001  -0.00001  -0.00002   2.22830
   A104       2.17943  -0.00003   0.00002   0.00003   0.00004   2.17947
   A105       1.77370  -0.00001  -0.00025  -0.00018  -0.00042   1.77328
   A106       2.00635  -0.00001   0.00027  -0.00004   0.00022   2.00658
   A107       2.28631   0.00001  -0.00004   0.00022   0.00018   2.28648
   A108       2.01168   0.00001   0.00060   0.00043   0.00103   2.01271
   A109       2.13025   0.00001  -0.00006   0.00001  -0.00005   2.13020
   A110       2.12704  -0.00001   0.00008  -0.00001   0.00007   2.12711
   A111       2.02576  -0.00001  -0.00002   0.00000  -0.00002   2.02574
   A112       2.00954  -0.00001   0.00025  -0.00025   0.00001   2.00954
   A113       2.14402   0.00000  -0.00007   0.00000  -0.00007   2.14395
   A114       2.07133   0.00000   0.00004  -0.00001   0.00004   2.07136
   A115       2.06780   0.00000   0.00003   0.00001   0.00004   2.06784
   A116       1.97913   0.00000   0.00001   0.00000   0.00001   1.97914
   A117       1.89306   0.00000   0.00002  -0.00003  -0.00001   1.89305
   A118       1.91186   0.00000   0.00001   0.00001   0.00002   1.91187
   A119       1.84008   0.00000  -0.00008   0.00006  -0.00002   1.84007
   A120       1.94023   0.00000   0.00002  -0.00003  -0.00001   1.94022
   A121       1.89611   0.00000   0.00002   0.00000   0.00001   1.89613
   A122       2.10698   0.00000   0.00006   0.00002   0.00008   2.10706
   A123       2.03198   0.00000  -0.00005  -0.00003  -0.00008   2.03190
   A124       2.14372   0.00000  -0.00001   0.00002   0.00001   2.14372
   A125       2.04139   0.00001   0.00005  -0.00017  -0.00012   2.04127
   A126       2.06422   0.00000  -0.00006   0.00001  -0.00005   2.06417
   A127       2.16246   0.00001   0.00003   0.00002   0.00006   2.16252
   A128       2.04465  -0.00001   0.00003  -0.00003   0.00000   2.04465
   A129       1.92087   0.00000   0.00005   0.00001   0.00006   1.92093
   A130       1.89096   0.00000   0.00002   0.00000   0.00002   1.89098
   A131       1.91371  -0.00001   0.00001  -0.00002  -0.00002   1.91369
   A132       1.91067   0.00000  -0.00004   0.00000  -0.00005   1.91062
   A133       1.92225   0.00000  -0.00001  -0.00001  -0.00002   1.92222
   A134       1.90502   0.00000  -0.00002   0.00003   0.00001   1.90504
   A135       1.90340   0.00000   0.00004  -0.00003   0.00001   1.90341
   A136       1.90496   0.00000   0.00000   0.00002   0.00003   1.90499
   A137       1.97892   0.00000  -0.00003   0.00000  -0.00003   1.97890
   A138       1.87319   0.00000  -0.00002   0.00000  -0.00002   1.87318
   A139       1.89565   0.00000   0.00000   0.00000  -0.00001   1.89564
   A140       1.90482   0.00000   0.00001   0.00001   0.00002   1.90483
   A141       1.89511   0.00001   0.00012   0.00048   0.00061   1.89572
   A142       1.61284   0.00000   0.00026   0.00009   0.00035   1.61319
   A143       1.70462  -0.00001  -0.00011  -0.00015  -0.00026   1.70436
   A144       1.76931  -0.00001  -0.00001   0.00025   0.00024   1.76954
   A145       1.66699  -0.00001   0.00007  -0.00009  -0.00002   1.66696
   A146       1.55287   0.00001  -0.00017   0.00008  -0.00009   1.55278
   A147       1.33648  -0.00001  -0.00001  -0.00030  -0.00031   1.33617
   A148       1.38881   0.00001  -0.00006   0.00006   0.00000   1.38881
   A149       1.50597   0.00001   0.00010  -0.00007   0.00004   1.50600
   A150       1.56597   0.00001  -0.00011  -0.00003  -0.00013   1.56583
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   A154       3.23159   0.00000   0.00011   0.00018   0.00029   3.23188
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   A156       3.31746  -0.00001   0.00016  -0.00007   0.00009   3.31754
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   A158       3.00711   0.00000   0.00024   0.00016   0.00040   3.00751
   A159       3.08349   0.00001  -0.00033   0.00007  -0.00026   3.08323
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    D1        3.12211   0.00000  -0.00021   0.00005  -0.00016   3.12195
    D2        1.01790   0.00000  -0.00007   0.00003  -0.00004   1.01786
    D3       -1.00796   0.00000  -0.00011   0.00004  -0.00008  -1.00803
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    D5       -1.07263   0.00000  -0.00007   0.00004  -0.00003  -1.07267
    D6       -3.09849   0.00000  -0.00011   0.00004  -0.00007  -3.09856
    D7       -1.07307   0.00000  -0.00024   0.00004  -0.00019  -1.07326
    D8        3.10591   0.00000  -0.00010   0.00003  -0.00007   3.10584
    D9        1.08005   0.00000  -0.00014   0.00003  -0.00011   1.07994
   D10       -1.94808   0.00000  -0.00083   0.00000  -0.00082  -1.94890
   D11        1.16590   0.00000  -0.00089  -0.00001  -0.00090   1.16500
   D12        0.16925   0.00000  -0.00094   0.00002  -0.00092   0.16833
   D13       -2.99996   0.00000  -0.00100   0.00000  -0.00100  -3.00095
   D14        2.18900   0.00000  -0.00092   0.00001  -0.00091   2.18809
   D15       -0.98021   0.00000  -0.00098   0.00000  -0.00098  -0.98119
   D16        3.11433   0.00000  -0.00005   0.00000  -0.00004   3.11429
   D17       -0.03234   0.00000   0.00008   0.00002   0.00010  -0.03224
   D18       -0.00326   0.00000   0.00000   0.00002   0.00002  -0.00324
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   D20       -3.11963   0.00000   0.00008  -0.00016  -0.00008  -3.11971
   D21        0.02436   0.00000   0.00001   0.00000   0.00001   0.02437
   D22        0.00080   0.00000   0.00003  -0.00017  -0.00014   0.00066
   D23       -3.13839   0.00000  -0.00004  -0.00001  -0.00005  -3.13844
   D24        0.00456   0.00000  -0.00004   0.00014   0.00010   0.00466
   D25       -3.03259   0.00000  -0.00004   0.00038   0.00034  -3.03225
   D26       -3.13235   0.00000  -0.00015   0.00013  -0.00003  -3.13238
   D27        0.11368   0.00000  -0.00016   0.00037   0.00021   0.11389
   D28        0.00207   0.00000  -0.00005   0.00027   0.00021   0.00228
   D29       -3.13909   0.00000   0.00006   0.00010   0.00016  -3.13894
   D30        3.14125   0.00000   0.00001   0.00011   0.00012   3.14137
   D31        0.00009   0.00000   0.00013  -0.00006   0.00007   0.00016
   D32       -0.00401   0.00000   0.00005  -0.00025  -0.00019  -0.00420
   D33        3.03642   0.00000   0.00006  -0.00047  -0.00041   3.03601
   D34        3.13714   0.00000  -0.00006  -0.00007  -0.00014   3.13700
   D35       -0.10561   0.00000  -0.00006  -0.00030  -0.00036  -0.10597
   D36        1.65893   0.00001   0.00033  -0.00055  -0.00022   1.65871
   D37       -2.93765  -0.00001   0.00050  -0.00057  -0.00008  -2.93772
   D38        0.06195   0.00000   0.00053  -0.00065  -0.00012   0.06183
   D39       -1.42456   0.00000   0.00065  -0.00062   0.00004  -1.42452
   D40       -1.35967   0.00001   0.00032  -0.00027   0.00005  -1.35962
   D41        0.32694  -0.00001   0.00049  -0.00030   0.00019   0.32714
   D42       -2.95664  -0.00001   0.00052  -0.00037   0.00015  -2.95650
   D43        1.84003   0.00000   0.00065  -0.00034   0.00031   1.84034
   D44        1.08761   0.00000   0.00001  -0.00014  -0.00013   1.08748
   D45       -3.07945   0.00000  -0.00001  -0.00012  -0.00013  -3.07958
   D46       -1.02767   0.00000   0.00001  -0.00010  -0.00008  -1.02776
   D47       -1.01511   0.00000  -0.00001  -0.00014  -0.00015  -1.01526
   D48        1.10101   0.00000  -0.00002  -0.00013  -0.00015   1.10085
   D49       -3.13040   0.00000   0.00000  -0.00010  -0.00011  -3.13051
   D50       -3.10393   0.00000   0.00003  -0.00014  -0.00011  -3.10404
   D51       -0.98781   0.00000   0.00001  -0.00013  -0.00011  -0.98792
   D52        1.06397   0.00000   0.00003  -0.00010  -0.00007   1.06390
   D53       -1.04676   0.00000   0.00008   0.00015   0.00023  -1.04654
   D54        1.07157   0.00000   0.00011   0.00012   0.00022   1.07179
   D55       -3.12731   0.00000   0.00012   0.00011   0.00023  -3.12709
   D56        3.10909   0.00000   0.00007   0.00013   0.00020   3.10929
   D57       -1.05576   0.00000   0.00009   0.00010   0.00020  -1.05557
   D58        1.02854   0.00000   0.00011   0.00009   0.00020   1.02874
   D59        1.07873   0.00000   0.00011   0.00011   0.00023   1.07895
   D60       -3.08613   0.00000   0.00014   0.00008   0.00022  -3.08590
   D61       -1.00183   0.00000   0.00015   0.00007   0.00023  -1.00160
   D62       -0.97841   0.00000  -0.00015   0.00027   0.00012  -0.97829
   D63        2.11514   0.00000  -0.00009   0.00041   0.00032   2.11546
   D64       -3.11593   0.00000  -0.00014   0.00028   0.00014  -3.11578
   D65       -0.02238   0.00000  -0.00008   0.00042   0.00034  -0.02204
   D66        1.11000  -0.00001  -0.00031   0.00030   0.00000   1.11000
   D67       -2.07963   0.00000  -0.00024   0.00044   0.00020  -2.07944
   D68        2.95338   0.00000   0.00020  -0.00010   0.00011   2.95348
   D69       -0.13694   0.00000   0.00013  -0.00024  -0.00011  -0.13705
   D70       -2.97877  -0.00001  -0.00034   0.00003  -0.00031  -2.97908
   D71        0.11513  -0.00001  -0.00027   0.00016  -0.00011   0.11502
   D72        0.06137   0.00000   0.00002   0.00017   0.00019   0.06156
   D73       -0.07910   0.00000   0.00018  -0.00006   0.00011  -0.07898
   D74        2.26044  -0.00001   0.00012  -0.00031  -0.00019   2.26025
   D75       -1.04065   0.00000   0.00008   0.00013   0.00021  -1.04044
   D76        1.07969   0.00000   0.00006   0.00012   0.00018   1.07986
   D77        3.10157   0.00000   0.00007   0.00012   0.00019   3.10177
   D78       -3.13147   0.00000   0.00007   0.00015   0.00022  -3.13125
   D79       -1.01113   0.00000   0.00005   0.00013   0.00019  -1.01094
   D80        1.01076   0.00000   0.00006   0.00014   0.00020   1.01096
   D81        1.06811   0.00000   0.00008   0.00014   0.00023   1.06834
   D82       -3.09474   0.00000   0.00007   0.00013   0.00019  -3.09455
   D83       -1.07285   0.00000   0.00008   0.00013   0.00021  -1.07264
   D84       -0.20953   0.00000   0.00069   0.00075   0.00144  -0.20808
   D85        2.90919   0.00000   0.00048   0.00067   0.00115   2.91035
   D86       -2.32893   0.00000   0.00072   0.00077   0.00150  -2.32743
   D87        0.78979   0.00000   0.00052   0.00069   0.00120   0.79100
   D88        1.92717   0.00000   0.00068   0.00076   0.00144   1.92861
   D89       -1.23729   0.00000   0.00047   0.00068   0.00115  -1.23615
   D90        3.11743   0.00000  -0.00018   0.00010  -0.00007   3.11735
   D91        0.01397   0.00000  -0.00014  -0.00008  -0.00022   0.01375
   D92       -0.00423   0.00000   0.00000   0.00017   0.00018  -0.00405
   D93       -3.10769   0.00000   0.00004   0.00000   0.00004  -3.10765
   D94       -3.11603   0.00000   0.00014   0.00007   0.00021  -3.11582
   D95       -0.01211   0.00000   0.00032   0.00010   0.00041  -0.01170
   D96        0.00821   0.00000  -0.00002   0.00000  -0.00001   0.00820
   D97        3.11214   0.00000   0.00016   0.00003   0.00019   3.11232
   D98       -0.00128   0.00000   0.00001  -0.00030  -0.00028  -0.00157
   D99       -2.91078   0.00000   0.00042   0.00039   0.00081  -2.90997
   D100       3.10545   0.00000  -0.00002  -0.00013  -0.00015   3.10530
   D101       0.19595   0.00000   0.00039   0.00055   0.00094   0.19689
   D102      -0.00940   0.00000   0.00003  -0.00019  -0.00016  -0.00956
   D103       3.07600   0.00000   0.00012   0.00002   0.00014   3.07614
   D104      -3.11335   0.00000  -0.00015  -0.00022  -0.00036  -3.11372
   D105      -0.02795   0.00000  -0.00006   0.00000  -0.00006  -0.02801
   D106       0.00652   0.00000  -0.00003   0.00029   0.00027   0.00678
   D107       2.91278  -0.00001  -0.00047  -0.00046  -0.00093   2.91184
   D108      -3.07967   0.00000  -0.00012   0.00009  -0.00003  -3.07971
   D109      -0.17341  -0.00001  -0.00056  -0.00067  -0.00123  -0.17465
   D110      -0.44307  -0.00001   0.00014  -0.00044  -0.00031  -0.44338
   D111      -2.09093   0.00000  -0.00018  -0.00057  -0.00074  -2.09167
   D112       1.26289  -0.00001  -0.00003  -0.00057  -0.00059   1.26230
   D113       2.83300  -0.00001  -0.00010  -0.00061  -0.00070   2.83230
   D114       2.97414   0.00000   0.00063   0.00040   0.00103   2.97518
   D115       1.32629   0.00001   0.00032   0.00028   0.00060   1.32688
   D116      -1.60308   0.00000   0.00047   0.00028   0.00075  -1.60233
   D117      -0.03297   0.00000   0.00040   0.00024   0.00064  -0.03233
   D118      -1.06283   0.00000  -0.00005  -0.00012  -0.00016  -1.06300
   D119       3.09317   0.00000  -0.00002  -0.00010  -0.00012   3.09304
   D120       1.06851   0.00000  -0.00002  -0.00010  -0.00012   1.06839
   D121       1.04645   0.00000  -0.00004  -0.00010  -0.00014   1.04631
   D122      -1.08073   0.00000  -0.00001  -0.00008  -0.00010  -1.08083
   D123      -3.10539   0.00000  -0.00001  -0.00008  -0.00010  -3.10548
   D124       3.13827   0.00000  -0.00005  -0.00012  -0.00017   3.13810
   D125       1.01108   0.00000  -0.00002  -0.00010  -0.00013   1.01095
   D126      -1.01357   0.00000  -0.00002  -0.00010  -0.00012  -1.01370
   D127       0.29009   0.00000  -0.00029  -0.00072  -0.00101   0.28908
   D128      -2.85886   0.00000  -0.00007  -0.00056  -0.00063  -2.85949
   D129       2.41513  -0.00001  -0.00034  -0.00075  -0.00108   2.41405
   D130      -0.73383   0.00000  -0.00012  -0.00058  -0.00070  -0.73452
   D131      -1.83575  -0.00001  -0.00030  -0.00073  -0.00103  -1.83678
   D132       1.29848   0.00000  -0.00008  -0.00057  -0.00065   1.29784
   D133       3.14025   0.00001   0.00012   0.00015   0.00027   3.14052
   D134       0.01025   0.00001   0.00037   0.00022   0.00059   0.01084
   D135       0.00504   0.00000  -0.00007   0.00000  -0.00007   0.00498
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   D137      -3.14146   0.00000  -0.00016   0.00005  -0.00012  -3.14158
   D138       0.01114   0.00000  -0.00002  -0.00011  -0.00014   0.01100
   D139      -0.00551   0.00000   0.00001   0.00017   0.00018  -0.00533
   D140      -3.13609   0.00000   0.00014   0.00001   0.00016  -3.13594
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   D143       3.12829  -0.00001  -0.00011  -0.00025  -0.00036   3.12793
   D144      -0.07980  -0.00001  -0.00023   0.00011  -0.00011  -0.07991
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   D147       3.13460   0.00000  -0.00008  -0.00013  -0.00021   3.13439
   D148       0.00010   0.00000   0.00000   0.00002   0.00002   0.00011
   D149      -0.00079   0.00001  -0.00010   0.00029   0.00018  -0.00060
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   D151       3.13384   0.00000  -0.00018   0.00014  -0.00004   3.13380
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   D155       1.79351   0.00000   0.00063   0.00002   0.00065   1.79416
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   D157       1.64343  -0.00001   0.00038   0.00023   0.00060   1.64403
   D158      -2.73849   0.00001   0.00053   0.00072   0.00125  -2.73724
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   D163       1.92773  -0.00001  -0.00069  -0.00038  -0.00107   1.92666
   D164       0.03207  -0.00002  -0.00079  -0.00087  -0.00166   0.03041
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   D169       2.63399   0.00000  -0.00067  -0.00047  -0.00115   2.63284
   D170       1.34039   0.00000  -0.00060  -0.00002  -0.00062   1.33977
   D171       0.86731   0.00000   0.00014  -0.00018  -0.00003   0.86728
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   D178       0.90113   0.00000  -0.00008  -0.00021  -0.00030   0.90083
   D179       3.02843   0.00000  -0.00009  -0.00019  -0.00027   3.02816
   D180       1.98357   0.00000  -0.00019  -0.00006  -0.00025   1.98332
   D181      -2.25818   0.00000  -0.00018  -0.00006  -0.00025  -2.25843
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   D202      -2.98062  -0.00001  -0.00014  -0.00016  -0.00030  -2.98092
   D203       3.09861   0.00000   0.00004  -0.00004   0.00000   3.09861
   D204       0.12685   0.00000  -0.00003  -0.00003  -0.00006   0.12679
   D205       2.01316   0.00000  -0.00013  -0.00041  -0.00053   2.01263
   D206      -2.66932   0.00000   0.00016  -0.00035  -0.00019  -2.66951
   D207       0.32709   0.00001   0.00000  -0.00022  -0.00022   0.32687
   D208      -1.26947   0.00000   0.00007  -0.00026  -0.00018  -1.26965
   D209      -2.28382   0.00001   0.00057   0.00041   0.00099  -2.28283
   D210      -0.19524   0.00001   0.00056   0.00041   0.00098  -0.19427
   D211       1.88231   0.00001   0.00055   0.00044   0.00099   1.88330
   D212       1.02585   0.00000   0.00051   0.00042   0.00093   1.02678
   D213       3.11442   0.00000   0.00050   0.00042   0.00092   3.11535
   D214      -1.09121   0.00000   0.00049   0.00044   0.00094  -1.09027
         Item               Value     Threshold  Converged?
 Maximum Force            0.000049     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.006733     0.001800     NO 
 RMS     Displacement     0.001304     0.001200     NO 
 Predicted change in Energy=-1.982373D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.563121   -3.116061   -2.592960
      2          6           0       -3.835001   -1.886056   -3.199451
      3          6           0       -2.473396   -1.642567   -2.609472
      4          6           0       -1.974495   -0.630235   -1.801902
      5          7           0       -1.395664   -2.523703   -2.790334
      6          6           0       -0.308528   -2.033393   -2.106209
      7          7           0       -0.627930   -0.885712   -1.492027
      8          6           0       -5.356457   -0.395920    0.173605
      9          6           0       -5.861429    0.862154    0.913150
     10          6           0       -5.113352    2.153873    0.491610
     11          6           0       -3.627100    2.030721    0.783564
     12          8           0       -3.178058    1.767302    1.932175
     13          8           0       -2.813407    2.167003   -0.293015
     14          6           0       -2.480486   -2.881731    4.081848
     15          6           0       -1.076545   -2.488537    4.591953
     16          6           0       -0.257408   -1.742507    3.570398
     17          6           0       -0.420609   -1.521892    2.211809
     18          7           0        0.925854   -1.059264    3.902471
     19          6           0        1.429426   -0.452053    2.778180
     20          7           0        0.631890   -0.722445    1.735004
     21          6           0        4.160839   -4.726544   -0.488503
     22          6           0        4.800596   -3.505191   -1.180972
     23          6           0        3.904815   -2.296333   -1.158599
     24          6           0        2.784029   -1.981412   -0.405684
     25          7           0        4.103085   -1.180286   -1.989238
     26          6           0        3.125217   -0.251318   -1.731650
     27          7           0        2.313753   -0.714590   -0.774569
     28          1           0       -5.554954   -3.231531   -3.045725
     29          1           0       -4.691703   -2.996801   -1.511414
     30          1           0       -4.006885   -4.046535   -2.769840
     31          1           0       -4.440429   -0.988757   -3.032236
     32          1           0       -3.757600   -2.009462   -4.289954
     33          1           0       -2.483984    0.247080   -1.435742
     34          1           0       -1.417391   -3.375694   -3.335712
     35          1           0        0.653196   -2.518222   -2.081107
     36          1           0       -4.301239   -0.592544    0.401796
     37          1           0       -5.457197   -0.277894   -0.914267
     38          1           0       -5.936373   -1.279147    0.472236
     39          1           0       -6.933843    1.000245    0.718703
     40          1           0       -5.740784    0.726167    1.995173
     41          1           0       -5.254539    2.359780   -0.574533
     42          1           0       -5.510168    3.003093    1.063805
     43          1           0       -3.057204   -1.994434    3.795744
     44          1           0       -3.032259   -3.410064    4.867234
     45          1           0       -2.416143   -3.548290    3.212434
     46          1           0       -1.186245   -1.862001    5.489713
     47          1           0       -0.538428   -3.394887    4.909052
     48          1           0       -1.218783   -1.847015    1.565818
     49          1           0        1.324857   -0.995293    4.830605
     50          1           0        2.297007    0.189015    2.739710
     51          1           0        3.950259   -4.519874    0.567928
     52          1           0        3.221943   -5.013391   -0.977343
     53          1           0        4.840355   -5.584964   -0.528613
     54          1           0        5.043448   -3.763532   -2.222450
     55          1           0        5.755983   -3.269434   -0.688863
     56          1           0        2.298338   -2.556286    0.364209
     57          1           0        4.841793   -1.081771   -2.674356
     58          1           0        3.012571    0.701469   -2.220534
     59          8           0       -0.644142    1.463287    0.532060
     60          1           0       -0.913139    1.332793    1.466876
     61          1           0       -1.757948    1.891658   -0.004943
     62          6           0        3.649308    2.720974    0.990263
     63          8           0        3.024237    1.831818    1.628985
     64          7           0        2.998599    3.689239    0.259537
     65          6           0        1.541764    3.790145    0.197384
     66          6           0        0.936572    3.118943   -1.043680
     67          8           0        1.315344    1.954430   -1.405663
     68          7           0       -0.029798    3.808560   -1.689199
     69          1           0        1.119933    3.253167    1.054011
     70          1           0        1.243876    4.843602    0.262780
     71          1           0        3.551786    4.366489   -0.251259
     72          1           0       -0.303263    4.713159   -1.319505
     73          6           0       -0.856227    3.247109   -2.773347
     74          1           0       -0.869919    3.931735   -3.628493
     75          1           0       -0.421620    2.293260   -3.077853
     76          1           0       -1.875769    3.077724   -2.409419
     77          6           0        5.167863    2.800347    1.001937
     78          1           0        5.506008    3.039465    2.016963
     79          1           0        5.580751    1.819795    0.743223
     80          1           0        5.569138    3.551878    0.313678
     81         29           0        0.669607    0.221650   -0.113966
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974227      0.0703754      0.0644891
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5154.7818430730 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33949 LenP2D=  123249.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000457   -0.000020    0.000099 Ang=   0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47957369     A.U. after   14 cycles
            NFock= 14  Conv=0.31D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33949 LenP2D=  123249.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000004956    0.000002867   -0.000002620
      3        6          -0.000006917    0.000011126   -0.000008370
      4        6           0.000003101   -0.000009888   -0.000010930
      5        7           0.000001998   -0.000010776    0.000008795
      6        6          -0.000007271    0.000007659   -0.000008224
      7        7           0.000023721   -0.000008887    0.000023732
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000595    0.000000997   -0.000003902
     10        6          -0.000008557    0.000011487    0.000003902
     11        6           0.000008025   -0.000023025   -0.000007862
     12        8           0.000015091    0.000012208    0.000003358
     13        8          -0.000064662   -0.000004949    0.000016086
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000004337    0.000001342    0.000002106
     16        6          -0.000001473   -0.000005070   -0.000001671
     17        6          -0.000011221    0.000013148    0.000008621
     18        7          -0.000008732   -0.000006627    0.000001620
     19        6           0.000009423    0.000019618    0.000001654
     20        7           0.000035690   -0.000017987   -0.000006614
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000006711   -0.000000827   -0.000001984
     23        6           0.000006787   -0.000010645    0.000012595
     24        6          -0.000014622   -0.000004888    0.000000333
     25        7           0.000014214    0.000018668   -0.000012458
     26        6          -0.000031427   -0.000018032    0.000007556
     27        7           0.000021244    0.000044358    0.000000924
     28        1          -0.000000049   -0.000003430    0.000000382
     29        1           0.000000503   -0.000000103    0.000000950
     30        1           0.000000373   -0.000003804   -0.000001404
     31        1          -0.000000096   -0.000000464    0.000001518
     32        1           0.000001950    0.000001505    0.000002062
     33        1          -0.000000252    0.000001470    0.000001585
     34        1          -0.000000165   -0.000001486    0.000002323
     35        1          -0.000001904    0.000001244   -0.000002149
     36        1          -0.000000039    0.000000464   -0.000000797
     37        1          -0.000000207   -0.000000093    0.000000763
     38        1           0.000002152    0.000002182    0.000002275
     39        1           0.000001745    0.000001083   -0.000000312
     40        1          -0.000001300    0.000001374    0.000000796
     41        1           0.000001427   -0.000001949    0.000000690
     42        1           0.000004264   -0.000004560    0.000001361
     43        1          -0.000001509   -0.000000236    0.000000052
     44        1          -0.000000926   -0.000000648   -0.000001223
     45        1          -0.000001080   -0.000000491   -0.000000795
     46        1          -0.000001494   -0.000001373   -0.000000794
     47        1           0.000002237   -0.000001729   -0.000000880
     48        1           0.000002776    0.000001926    0.000003275
     49        1           0.000000789   -0.000002826   -0.000000972
     50        1           0.000004900    0.000004487   -0.000000592
     51        1          -0.000000056    0.000000807    0.000000308
     52        1           0.000000466   -0.000000347    0.000000196
     53        1           0.000000461   -0.000000603    0.000000747
     54        1          -0.000002870    0.000002730    0.000003098
     55        1           0.000001891   -0.000002109    0.000003332
     56        1           0.000003989    0.000000426   -0.000003132
     57        1           0.000001463   -0.000004469   -0.000005232
     58        1           0.000003144    0.000001295    0.000002113
     59        8           0.000042089   -0.000023465    0.000022555
     60        1          -0.000032738    0.000016661   -0.000004284
     61        1           0.000033072    0.000007209   -0.000016677
     62        6          -0.000012869   -0.000018072    0.000029684
     63        8           0.000017794    0.000009039   -0.000034814
     64        7          -0.000004634    0.000012953   -0.000011340
     65        6           0.000002883    0.000005589    0.000003100
     66        6          -0.000025806   -0.000051732   -0.000006351
     67        8          -0.000003696    0.000055186    0.000016407
     68        7           0.000027800    0.000012490   -0.000018101
     69        1           0.000005491    0.000000804   -0.000001631
     70        1          -0.000000789   -0.000000952    0.000000937
     71        1           0.000002247    0.000001012    0.000002148
     72        1          -0.000008216    0.000003125   -0.000001266
     73        6          -0.000010172    0.000003539    0.000015382
     74        1           0.000004839   -0.000000538    0.000001837
     75        1          -0.000000699    0.000000946   -0.000004041
     76        1           0.000001779   -0.000004190   -0.000001925
     77        6           0.000001394    0.000004731    0.000000964
     78        1          -0.000000458   -0.000001271   -0.000001539
     79        1          -0.000001666   -0.000000508   -0.000001125
     80        1           0.000000658   -0.000000543   -0.000001463
     81       29          -0.000037598   -0.000053059   -0.000023879
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000064662 RMS     0.000012554

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000057744 RMS     0.000006160
 Search for a local minimum.
 Step number  36 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36
 DE=  1.99D-07 DEPred=-1.98D-07 R=-1.00D+00
 Trust test=-1.00D+00 RLast= 9.24D-03 DXMaxT set to 9.01D-01
 ITU= -1  0  0  0  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00078   0.00180   0.00197   0.00230   0.00231
     Eigenvalues ---    0.00232   0.00236   0.00336   0.00387   0.00459
     Eigenvalues ---    0.00492   0.00530   0.00547   0.00614   0.00742
     Eigenvalues ---    0.00780   0.00893   0.00962   0.01116   0.01296
     Eigenvalues ---    0.01319   0.01385   0.01426   0.01467   0.01551
     Eigenvalues ---    0.01628   0.01684   0.01711   0.01799   0.01832
     Eigenvalues ---    0.01854   0.01886   0.02014   0.02031   0.02098
     Eigenvalues ---    0.02196   0.02234   0.02274   0.02300   0.02310
     Eigenvalues ---    0.02367   0.02538   0.02584   0.02655   0.03225
     Eigenvalues ---    0.03347   0.03589   0.03693   0.03926   0.03973
     Eigenvalues ---    0.04057   0.04089   0.04281   0.04473   0.04532
     Eigenvalues ---    0.04694   0.04729   0.04994   0.05304   0.05339
     Eigenvalues ---    0.05349   0.05375   0.05379   0.05400   0.05419
     Eigenvalues ---    0.05424   0.05488   0.05514   0.05517   0.05541
     Eigenvalues ---    0.05650   0.06084   0.06342   0.06677   0.06872
     Eigenvalues ---    0.07047   0.07297   0.07407   0.07478   0.07629
     Eigenvalues ---    0.07997   0.08260   0.08469   0.08955   0.09213
     Eigenvalues ---    0.09360   0.09459   0.09530   0.09682   0.10159
     Eigenvalues ---    0.10400   0.10661   0.11821   0.12216   0.12519
     Eigenvalues ---    0.12862   0.12957   0.12992   0.13710   0.13735
     Eigenvalues ---    0.14250   0.14674   0.15761   0.15907   0.15966
     Eigenvalues ---    0.15978   0.15986   0.15989   0.15996   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16005   0.16008   0.16012   0.16015
     Eigenvalues ---    0.16024   0.16033   0.16053   0.16060   0.16129
     Eigenvalues ---    0.16180   0.16964   0.18303   0.19474   0.20125
     Eigenvalues ---    0.21017   0.21287   0.21809   0.22038   0.22164
     Eigenvalues ---    0.22451   0.22772   0.23019   0.23078   0.23477
     Eigenvalues ---    0.23599   0.23708   0.24379   0.24461   0.24759
     Eigenvalues ---    0.24957   0.25183   0.25355   0.26109   0.27309
     Eigenvalues ---    0.27730   0.28080   0.28124   0.28180   0.28218
     Eigenvalues ---    0.29480   0.30559   0.31423   0.31475   0.31665
     Eigenvalues ---    0.32880   0.33595   0.33631   0.33647   0.33689
     Eigenvalues ---    0.33694   0.33754   0.33764   0.33766   0.33838
     Eigenvalues ---    0.33863   0.33978   0.33983   0.34025   0.34043
     Eigenvalues ---    0.34050   0.34059   0.34085   0.34096   0.34102
     Eigenvalues ---    0.34124   0.34164   0.34173   0.34176   0.34216
     Eigenvalues ---    0.34230   0.34246   0.34260   0.34288   0.34378
     Eigenvalues ---    0.34604   0.35129   0.35555   0.35997   0.36309
     Eigenvalues ---    0.36312   0.36331   0.36354   0.36370   0.39083
     Eigenvalues ---    0.39264   0.39735   0.42406   0.42517   0.42690
     Eigenvalues ---    0.45104   0.45162   0.45341   0.45493   0.45594
     Eigenvalues ---    0.45607   0.45702   0.45729   0.48726   0.48980
     Eigenvalues ---    0.49049   0.49276   0.49610   0.54827   0.55033
     Eigenvalues ---    0.55240   0.55706   0.55817   0.71377   0.71867
     Eigenvalues ---    0.748091000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-4.29307858D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.16058    0.35802   -0.76530    0.09951    0.14719
 Iteration  1 RMS(Cart)=  0.00134105 RMS(Int)=  0.00000036
 Iteration  2 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000009
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00001   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977  -0.00001   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00000   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00000   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00000   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473  -0.00001   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00000   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00000   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00000   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93419   0.00000   0.00000   0.00002   0.00001   2.93421
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07052   0.00000   0.00001   0.00000   0.00000   2.07053
    R4        2.07566   0.00000   0.00001  -0.00001   0.00000   2.07566
    R5        2.84172   0.00000   0.00001   0.00000   0.00001   2.84172
    R6        2.06979   0.00000   0.00000   0.00000  -0.00001   2.06978
    R7        2.07906   0.00000  -0.00001   0.00000   0.00000   2.07905
    R8        2.62249   0.00001   0.00001   0.00001   0.00002   2.62251
    R9        2.65277   0.00000  -0.00002   0.00000  -0.00002   2.65275
   R10        2.65540   0.00000  -0.00001   0.00000  -0.00001   2.65539
   R11        2.03822   0.00000  -0.00001  -0.00001  -0.00002   2.03820
   R12        2.59815   0.00000   0.00002  -0.00002   0.00000   2.59815
   R13        1.91208   0.00000   0.00000   0.00000   0.00000   1.91208
   R14        2.53280   0.00000  -0.00001   0.00001   0.00000   2.53280
   R15        2.03583   0.00000   0.00001  -0.00001   0.00000   2.03583
   R16        4.14402   0.00000   0.00031  -0.00045  -0.00014   4.14388
   R17        2.91819   0.00000  -0.00001   0.00000  -0.00001   2.91818
   R18        2.07373   0.00000  -0.00001   0.00000  -0.00001   2.07372
   R19        2.07659   0.00000  -0.00001   0.00000  -0.00001   2.07658
   R20        2.07489   0.00000   0.00000   0.00000   0.00000   2.07489
   R21        2.93112   0.00000   0.00007  -0.00002   0.00006   2.93117
   R22        2.07608   0.00000   0.00000   0.00000   0.00000   2.07607
   R23        2.07338   0.00000   0.00000   0.00000   0.00000   2.07338
   R24        2.87173   0.00000  -0.00005   0.00001  -0.00005   2.87168
   R25        2.06922   0.00000  -0.00001   0.00000  -0.00001   2.06921
   R26        2.07530   0.00000  -0.00001   0.00000  -0.00001   2.07529
   R27        2.38310   0.00001   0.00001  -0.00001   0.00000   2.38310
   R28        2.56313  -0.00001   0.00002   0.00001   0.00004   2.56317
   R29        4.44594  -0.00001  -0.00128  -0.00083  -0.00211   4.44383
   R30        2.13196   0.00006  -0.00001  -0.00013  -0.00014   2.13181
   R31        2.91891   0.00000   0.00001  -0.00001   0.00000   2.91892
   R32        2.07160   0.00000   0.00000   0.00000   0.00000   2.07161
   R33        2.07045   0.00000   0.00000   0.00000   0.00000   2.07045
   R34        2.07382   0.00000   0.00000   0.00000   0.00000   2.07381
   R35        2.84786   0.00000  -0.00001   0.00001  -0.00001   2.84786
   R36        2.07918   0.00000   0.00000   0.00000   0.00000   2.07918
   R37        2.08007   0.00000   0.00000   0.00000   0.00000   2.08006
   R38        2.61921   0.00000   0.00002  -0.00001   0.00000   2.61921
   R39        2.65720   0.00000  -0.00003   0.00000  -0.00003   2.65717
   R40        2.65519   0.00001  -0.00001   0.00004   0.00003   2.65522
   R41        2.03538   0.00000   0.00000   0.00000   0.00000   2.03538
   R42        2.59541  -0.00001   0.00000  -0.00001  -0.00001   2.59540
   R43        1.91295   0.00000   0.00000   0.00000   0.00000   1.91295
   R44        2.53350   0.00000   0.00001   0.00000   0.00001   2.53351
   R45        2.03981   0.00000   0.00000   0.00001   0.00001   2.03981
   R46        3.92382   0.00000   0.00001  -0.00007  -0.00006   3.92377
   R47        2.91564   0.00000   0.00002  -0.00001   0.00001   2.91564
   R48        2.07277   0.00000   0.00000   0.00000   0.00000   2.07277
   R49        2.07248   0.00000   0.00000   0.00000   0.00000   2.07248
   R50        2.07030   0.00000   0.00000   0.00000   0.00000   2.07029
   R51        2.84356   0.00000   0.00000  -0.00002  -0.00002   2.84354
   R52        2.07904   0.00000   0.00000   0.00001   0.00001   2.07905
   R53        2.07914   0.00000  -0.00001   0.00000  -0.00001   2.07914
   R54        2.61999   0.00001   0.00001   0.00000   0.00001   2.62000
   R55        2.65561  -0.00001  -0.00001  -0.00001  -0.00002   2.65559
   R56        2.64702  -0.00001  -0.00004   0.00001  -0.00004   2.64698
   R57        2.03452   0.00000   0.00000   0.00000   0.00000   2.03452
   R58        2.59489   0.00001  -0.00001   0.00001  -0.00001   2.59488
   R59        1.91300   0.00000   0.00000   0.00000   0.00000   1.91300
   R60        2.52764   0.00000   0.00003   0.00000   0.00003   2.52767
   R61        2.03486   0.00000   0.00000   0.00000   0.00000   2.03486
   R62        3.78708   0.00001  -0.00009   0.00003  -0.00006   3.78702
   R63        1.85469   0.00002   0.00000   0.00002   0.00002   1.85472
   R64        2.47290   0.00002   0.00009   0.00027   0.00036   2.47326
   R65        3.62756   0.00000   0.00011  -0.00008   0.00003   3.62759
   R66        2.38231   0.00001  -0.00002  -0.00001  -0.00002   2.38229
   R67        2.60132  -0.00001   0.00003   0.00000   0.00003   2.60135
   R68        2.87366   0.00000  -0.00001   0.00001  -0.00001   2.87365
   R69        6.31712   0.00001  -0.00003   0.00452   0.00449   6.32161
   R70        2.76211  -0.00001  -0.00001   0.00000  -0.00001   2.76210
   R71        1.91376   0.00000   0.00000   0.00000   0.00000   1.91376
   R72        2.90121   0.00000   0.00000   0.00000   0.00001   2.90122
   R73        2.07017   0.00000   0.00000  -0.00001  -0.00001   2.07016
   R74        2.07249   0.00000  -0.00001   0.00001   0.00000   2.07249
   R75        2.41308   0.00003   0.00000   0.00001   0.00002   2.41309
   R76        2.55367  -0.00002   0.00002  -0.00001   0.00001   2.55368
   R77        4.26257  -0.00003   0.00014   0.00032   0.00046   4.26303
   R78        1.91763   0.00000   0.00000   0.00000   0.00000   1.91764
   R79        2.78604   0.00001  -0.00004   0.00001  -0.00003   2.78602
   R80        2.07024   0.00000   0.00001   0.00001   0.00001   2.07026
   R81        2.06269   0.00000   0.00000   0.00000   0.00000   2.06269
   R82        2.07061   0.00000   0.00000  -0.00001  -0.00001   2.07060
   R83        2.07164   0.00000   0.00000   0.00000   0.00000   2.07165
   R84        2.06913   0.00000   0.00000  -0.00001   0.00000   2.06913
   R85        2.06968   0.00000   0.00000   0.00000   0.00000   2.06968
    A1        1.92447   0.00000   0.00001  -0.00002  -0.00001   1.92446
    A2        1.93304   0.00000  -0.00001   0.00001   0.00000   1.93304
    A3        1.95055   0.00000   0.00003  -0.00001   0.00002   1.95056
    A4        1.88908   0.00000  -0.00001   0.00000   0.00000   1.88908
    A5        1.87800   0.00000  -0.00004   0.00002  -0.00002   1.87799
    A6        1.88662   0.00000   0.00001   0.00000   0.00001   1.88662
    A7        1.98190   0.00001  -0.00001   0.00003   0.00002   1.98192
    A8        1.90724   0.00000  -0.00001   0.00000  -0.00002   1.90722
    A9        1.90847   0.00000   0.00002  -0.00001   0.00001   1.90848
   A10        1.88384   0.00000  -0.00004   0.00001  -0.00003   1.88381
   A11        1.92127   0.00000   0.00004  -0.00002   0.00001   1.92128
   A12        1.85678   0.00000   0.00001   0.00000   0.00001   1.85679
   A13        2.30761   0.00001  -0.00007   0.00003  -0.00004   2.30757
   A14        2.14476  -0.00001   0.00006  -0.00003   0.00003   2.14480
   A15        1.83056   0.00000   0.00000   0.00001   0.00001   1.83057
   A16        1.91793   0.00000  -0.00001  -0.00001  -0.00002   1.91791
   A17        2.24092   0.00000   0.00002   0.00000   0.00002   2.24095
   A18        2.12432   0.00000  -0.00001   0.00001   0.00000   2.12431
   A19        1.89558   0.00000   0.00000   0.00000   0.00000   1.89558
   A20        2.19135   0.00000   0.00001   0.00000   0.00000   2.19136
   A21        2.19625   0.00000  -0.00001   0.00000  -0.00001   2.19625
   A22        1.92298   0.00000  -0.00001   0.00000  -0.00001   1.92298
   A23        2.16154   0.00000   0.00002   0.00000   0.00002   2.16156
   A24        2.19866   0.00000  -0.00001   0.00000  -0.00001   2.19865
   A25        1.85771   0.00000   0.00001   0.00000   0.00002   1.85773
   A26        2.23164  -0.00001   0.00000   0.00003   0.00003   2.23167
   A27        2.18874   0.00001  -0.00002  -0.00010  -0.00012   2.18862
   A28        1.93996   0.00000   0.00003  -0.00001   0.00002   1.93997
   A29        1.93545   0.00000  -0.00002   0.00001  -0.00001   1.93544
   A30        1.93091   0.00001  -0.00002   0.00001   0.00000   1.93090
   A31        1.88942   0.00000   0.00000   0.00001   0.00001   1.88943
   A32        1.88303   0.00000   0.00001  -0.00001   0.00000   1.88303
   A33        1.88308   0.00000   0.00000  -0.00001  -0.00001   1.88307
   A34        1.97208  -0.00001   0.00004  -0.00004   0.00000   1.97207
   A35        1.91436   0.00000   0.00000   0.00000   0.00000   1.91436
   A36        1.91278   0.00000   0.00002   0.00000   0.00002   1.91280
   A37        1.89443   0.00000  -0.00003   0.00002  -0.00002   1.89441
   A38        1.89463   0.00000  -0.00004   0.00002  -0.00002   1.89461
   A39        1.87283   0.00000   0.00001   0.00000   0.00002   1.87285
   A40        1.93050   0.00000  -0.00003  -0.00001  -0.00005   1.93045
   A41        1.93802   0.00000  -0.00001   0.00002   0.00001   1.93803
   A42        1.90510   0.00001  -0.00008   0.00005  -0.00003   1.90507
   A43        1.90541   0.00000   0.00004  -0.00003   0.00001   1.90542
   A44        1.89226   0.00000   0.00003   0.00001   0.00003   1.89230
   A45        1.89157   0.00000   0.00005  -0.00003   0.00002   1.89159
   A46        2.14142   0.00000   0.00001   0.00002   0.00003   2.14145
   A47        2.01097   0.00000   0.00001  -0.00002  -0.00001   2.01096
   A48        2.12977   0.00001  -0.00002  -0.00001  -0.00003   2.12974
   A49        1.77341   0.00001   0.00016   0.00005   0.00020   1.77362
   A50        1.91139  -0.00001  -0.00010  -0.00002  -0.00012   1.91127
   A51        1.93727   0.00000  -0.00001   0.00000  -0.00002   1.93725
   A52        1.92172   0.00000   0.00000   0.00000   0.00000   1.92172
   A53        1.94224   0.00000  -0.00002   0.00000  -0.00001   1.94222
   A54        1.88856   0.00000   0.00001  -0.00002  -0.00001   1.88856
   A55        1.89199   0.00000   0.00002   0.00001   0.00003   1.89202
   A56        1.88025   0.00000   0.00000   0.00001   0.00001   1.88025
   A57        1.97816   0.00001  -0.00005   0.00002  -0.00003   1.97813
   A58        1.90054   0.00000   0.00000  -0.00001  -0.00001   1.90053
   A59        1.90698   0.00000   0.00000   0.00001   0.00001   1.90698
   A60        1.90224   0.00000   0.00002  -0.00001   0.00001   1.90225
   A61        1.91471   0.00000   0.00002  -0.00001   0.00001   1.91472
   A62        1.85727   0.00000   0.00001   0.00000   0.00001   1.85728
   A63        2.31752   0.00000  -0.00010   0.00001  -0.00009   2.31742
   A64        2.13868  -0.00001   0.00009   0.00001   0.00010   2.13878
   A65        1.82681   0.00000   0.00001  -0.00002  -0.00001   1.82681
   A66        1.91239  -0.00001  -0.00001   0.00000  -0.00001   1.91238
   A67        2.24862   0.00000  -0.00001  -0.00001  -0.00002   2.24861
   A68        2.12155   0.00000   0.00002   0.00001   0.00002   2.12157
   A69        1.90714   0.00001   0.00000   0.00004   0.00003   1.90718
   A70        2.18820   0.00000   0.00002   0.00000   0.00002   2.18822
   A71        2.18718   0.00000  -0.00001  -0.00003  -0.00004   2.18714
   A72        1.90675   0.00000   0.00000  -0.00002  -0.00002   1.90673
   A73        2.19745   0.00000   0.00001  -0.00002  -0.00001   2.19744
   A74        2.17752   0.00000   0.00000   0.00004   0.00003   2.17756
   A75        1.87163   0.00000   0.00000   0.00001   0.00001   1.87163
   A76        2.18277  -0.00002  -0.00019  -0.00020  -0.00039   2.18238
   A77        2.20231   0.00002   0.00006   0.00015   0.00021   2.20253
   A78        1.94198   0.00000   0.00000   0.00001   0.00001   1.94200
   A79        1.94118   0.00000  -0.00002   0.00000  -0.00002   1.94117
   A80        1.92479   0.00000   0.00000  -0.00001  -0.00001   1.92478
   A81        1.89044   0.00000   0.00002   0.00000   0.00002   1.89046
   A82        1.87756   0.00000   0.00000   0.00001   0.00001   1.87757
   A83        1.88571   0.00000   0.00000  -0.00001  -0.00001   1.88570
   A84        1.96322   0.00000  -0.00005   0.00001  -0.00005   1.96317
   A85        1.90764   0.00000  -0.00002  -0.00001  -0.00002   1.90762
   A86        1.90598   0.00000   0.00001   0.00000   0.00001   1.90599
   A87        1.91147   0.00000   0.00002  -0.00001   0.00001   1.91148
   A88        1.91573   0.00000   0.00005   0.00000   0.00005   1.91578
   A89        1.85673   0.00000  -0.00001   0.00000   0.00000   1.85672
   A90        2.30742   0.00000  -0.00010   0.00001  -0.00010   2.30732
   A91        2.14746   0.00000   0.00011  -0.00001   0.00010   2.14757
   A92        1.82828   0.00000  -0.00001   0.00001   0.00000   1.82828
   A93        1.91115   0.00000   0.00001  -0.00001   0.00000   1.91115
   A94        2.25459   0.00000  -0.00001   0.00000  -0.00001   2.25458
   A95        2.11738   0.00000   0.00000   0.00002   0.00001   2.11739
   A96        1.90278   0.00000   0.00001   0.00001   0.00001   1.90280
   A97        2.18986   0.00000  -0.00001   0.00001   0.00000   2.18986
   A98        2.19048   0.00000   0.00001  -0.00002  -0.00001   2.19047
   A99        1.90916  -0.00001   0.00000  -0.00002  -0.00002   1.90914
   A100       2.19930   0.00000   0.00002   0.00000   0.00003   2.19933
   A101       2.17470   0.00001  -0.00002   0.00001   0.00000   2.17470
   A102       1.87339   0.00001  -0.00001   0.00002   0.00001   1.87340
   A103       2.22830   0.00001   0.00008  -0.00007   0.00001   2.22832
   A104       2.17947  -0.00002  -0.00007   0.00005  -0.00002   2.17945
   A105       1.77328  -0.00001  -0.00013  -0.00017  -0.00029   1.77299
   A106       2.00658  -0.00001  -0.00003   0.00000  -0.00003   2.00654
   A107       2.28648   0.00001   0.00003   0.00028   0.00031   2.28679
   A108       2.01271   0.00001   0.00033   0.00030   0.00063   2.01334
   A109       2.13020   0.00001  -0.00003   0.00000  -0.00003   2.13017
   A110       2.12711  -0.00001   0.00004  -0.00001   0.00003   2.12714
   A111       2.02574   0.00000  -0.00002   0.00001  -0.00001   2.02573
   A112       2.00954  -0.00002   0.00004  -0.00055  -0.00050   2.00904
   A113       2.14395   0.00001  -0.00004   0.00001  -0.00003   2.14392
   A114       2.07136  -0.00001   0.00002  -0.00002   0.00001   2.07137
   A115       2.06784   0.00000   0.00002   0.00001   0.00003   2.06786
   A116       1.97914   0.00000  -0.00001   0.00002   0.00000   1.97914
   A117       1.89305  -0.00001   0.00000  -0.00006  -0.00005   1.89299
   A118       1.91187   0.00000   0.00000   0.00004   0.00003   1.91191
   A119       1.84007   0.00001   0.00001   0.00003   0.00004   1.84010
   A120       1.94022   0.00000  -0.00001  -0.00002  -0.00003   1.94020
   A121       1.89613   0.00000   0.00002  -0.00001   0.00000   1.89613
   A122       2.10706  -0.00001   0.00004  -0.00001   0.00004   2.10710
   A123       2.03190   0.00001  -0.00003   0.00000  -0.00003   2.03188
   A124       2.14372   0.00000  -0.00002   0.00001  -0.00001   2.14372
   A125       2.04127   0.00001  -0.00004  -0.00007  -0.00011   2.04116
   A126       2.06417   0.00001  -0.00003   0.00002  -0.00001   2.06416
   A127       2.16252   0.00000   0.00004   0.00000   0.00003   2.16255
   A128       2.04465   0.00000   0.00000  -0.00001  -0.00001   2.04464
   A129       1.92093   0.00000   0.00003   0.00002   0.00004   1.92098
   A130       1.89098   0.00000   0.00001  -0.00001  -0.00001   1.89097
   A131       1.91369   0.00000  -0.00001  -0.00001  -0.00002   1.91367
   A132       1.91062   0.00000  -0.00003   0.00000  -0.00003   1.91059
   A133       1.92222   0.00000   0.00000   0.00000   0.00000   1.92222
   A134       1.90504   0.00000   0.00000   0.00001   0.00001   1.90505
   A135       1.90341   0.00000   0.00000   0.00001   0.00000   1.90342
   A136       1.90499   0.00000   0.00002  -0.00002   0.00001   1.90499
   A137       1.97890   0.00000  -0.00001   0.00001  -0.00001   1.97889
   A138       1.87318   0.00000  -0.00001   0.00000  -0.00001   1.87317
   A139       1.89564   0.00000  -0.00001   0.00000  -0.00001   1.89563
   A140       1.90483   0.00000   0.00001   0.00001   0.00002   1.90485
   A141       1.89572   0.00000   0.00011   0.00058   0.00069   1.89641
   A142       1.61319  -0.00001   0.00010   0.00007   0.00017   1.61336
   A143       1.70436  -0.00001  -0.00015  -0.00003  -0.00017   1.70418
   A144       1.76954  -0.00001  -0.00008   0.00032   0.00024   1.76979
   A145       1.66696  -0.00001  -0.00005  -0.00010  -0.00015   1.66681
   A146       1.55278   0.00001  -0.00003   0.00007   0.00004   1.55282
   A147       1.33617  -0.00001  -0.00003  -0.00043  -0.00045   1.33571
   A148       1.38881   0.00001   0.00006  -0.00004   0.00002   1.38883
   A149       1.50600   0.00001   0.00014  -0.00016  -0.00002   1.50599
   A150       1.56583   0.00001  -0.00002  -0.00004  -0.00006   1.56578
   A151       1.46234   0.00000  -0.00004  -0.00001  -0.00005   1.46229
   A152       1.29420   0.00001  -0.00001  -0.00050  -0.00051   1.29369
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   A154       3.23188   0.00000   0.00009   0.00016   0.00024   3.23213
   A155       3.66526   0.00000   0.00003   0.00090   0.00094   3.66620
   A156       3.31754  -0.00002  -0.00005   0.00005   0.00000   3.31754
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   A158       3.00751   0.00000   0.00017   0.00004   0.00021   3.00772
   A159       3.08323   0.00001  -0.00015   0.00017   0.00002   3.08325
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    D1        3.12195   0.00000  -0.00015   0.00010  -0.00005   3.12190
    D2        1.01786   0.00000  -0.00008   0.00007  -0.00001   1.01785
    D3       -1.00803   0.00000  -0.00009   0.00008  -0.00001  -1.00805
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    D5       -1.07267   0.00000  -0.00008   0.00008   0.00000  -1.07267
    D6       -3.09856   0.00000  -0.00009   0.00008  -0.00001  -3.09857
    D7       -1.07326   0.00000  -0.00016   0.00010  -0.00006  -1.07333
    D8        3.10584   0.00000  -0.00010   0.00008  -0.00002   3.10581
    D9        1.07994   0.00000  -0.00011   0.00008  -0.00003   1.07991
   D10       -1.94890   0.00000  -0.00068   0.00023  -0.00044  -1.94935
   D11        1.16500   0.00000  -0.00065   0.00034  -0.00031   1.16469
   D12        0.16833   0.00000  -0.00073   0.00025  -0.00047   0.16786
   D13       -3.00095   0.00000  -0.00070   0.00036  -0.00034  -3.00130
   D14        2.18809   0.00000  -0.00072   0.00024  -0.00048   2.18761
   D15       -0.98119   0.00000  -0.00069   0.00034  -0.00035  -0.98154
   D16        3.11429   0.00000   0.00005   0.00002   0.00007   3.11436
   D17       -0.03224   0.00000   0.00013  -0.00005   0.00008  -0.03216
   D18       -0.00324   0.00000   0.00002  -0.00007  -0.00005  -0.00329
   D19        3.13341   0.00000   0.00010  -0.00014  -0.00004   3.13337
   D20       -3.11971   0.00000   0.00002   0.00007   0.00009  -3.11962
   D21        0.02437   0.00000  -0.00003  -0.00001  -0.00004   0.02433
   D22        0.00066   0.00001   0.00004   0.00015   0.00019   0.00085
   D23       -3.13844   0.00000  -0.00001   0.00007   0.00006  -3.13839
   D24        0.00466   0.00000  -0.00008  -0.00004  -0.00012   0.00455
   D25       -3.03225   0.00000   0.00001   0.00057   0.00057  -3.03168
   D26       -3.13238   0.00000  -0.00015   0.00003  -0.00012  -3.13250
   D27        0.11389   0.00000  -0.00007   0.00063   0.00057   0.11446
   D28        0.00228  -0.00001  -0.00009  -0.00018  -0.00028   0.00200
   D29       -3.13894   0.00000   0.00001  -0.00012  -0.00011  -3.13905
   D30        3.14137   0.00000  -0.00004  -0.00010  -0.00014   3.14123
   D31        0.00016   0.00000   0.00006  -0.00004   0.00002   0.00018
   D32       -0.00420   0.00000   0.00010   0.00014   0.00024  -0.00396
   D33        3.03601   0.00000   0.00002  -0.00044  -0.00042   3.03559
   D34        3.13700   0.00000   0.00000   0.00007   0.00007   3.13708
   D35       -0.10597   0.00000  -0.00008  -0.00050  -0.00058  -0.10655
   D36        1.65871   0.00001   0.00003  -0.00052  -0.00049   1.65822
   D37       -2.93772  -0.00001   0.00002  -0.00056  -0.00053  -2.93826
   D38        0.06183   0.00000   0.00010  -0.00067  -0.00057   0.06126
   D39       -1.42452   0.00000   0.00018  -0.00069  -0.00051  -1.42503
   D40       -1.35962   0.00001   0.00013   0.00018   0.00031  -1.35930
   D41        0.32714   0.00000   0.00012   0.00015   0.00027   0.32741
   D42       -2.95650   0.00000   0.00020   0.00003   0.00024  -2.95626
   D43        1.84034   0.00000   0.00028   0.00001   0.00029   1.84063
   D44        1.08748   0.00000  -0.00001  -0.00005  -0.00007   1.08742
   D45       -3.07958   0.00000  -0.00003  -0.00006  -0.00009  -3.07967
   D46       -1.02776   0.00000   0.00000  -0.00005  -0.00005  -1.02781
   D47       -1.01526   0.00000  -0.00002  -0.00007  -0.00008  -1.01535
   D48        1.10085   0.00000  -0.00003  -0.00007  -0.00010   1.10075
   D49       -3.13051   0.00000  -0.00001  -0.00006  -0.00007  -3.13058
   D50       -3.10404   0.00000   0.00000  -0.00007  -0.00006  -3.10411
   D51       -0.98792   0.00000  -0.00001  -0.00007  -0.00008  -0.98801
   D52        1.06390   0.00000   0.00001  -0.00006  -0.00005   1.06385
   D53       -1.04654   0.00000  -0.00002   0.00006   0.00004  -1.04650
   D54        1.07179   0.00000   0.00000   0.00003   0.00003   1.07182
   D55       -3.12709   0.00000   0.00001   0.00003   0.00004  -3.12704
   D56        3.10929   0.00000  -0.00002   0.00007   0.00005   3.10934
   D57       -1.05557   0.00000   0.00000   0.00004   0.00004  -1.05553
   D58        1.02874   0.00000   0.00001   0.00004   0.00005   1.02879
   D59        1.07895   0.00000   0.00000   0.00005   0.00005   1.07900
   D60       -3.08590   0.00000   0.00002   0.00001   0.00004  -3.08587
   D61       -1.00160   0.00000   0.00003   0.00002   0.00005  -1.00155
   D62       -0.97829   0.00000   0.00013   0.00017   0.00030  -0.97799
   D63        2.11546  -0.00001  -0.00002   0.00014   0.00012   2.11558
   D64       -3.11578   0.00000   0.00014   0.00017   0.00031  -3.11547
   D65       -0.02204  -0.00001  -0.00002   0.00015   0.00013  -0.02191
   D66        1.11000   0.00001   0.00004   0.00022   0.00026   1.11026
   D67       -2.07944   0.00000  -0.00012   0.00020   0.00008  -2.07936
   D68        2.95348   0.00000   0.00006  -0.00022  -0.00016   2.95332
   D69       -0.13705   0.00000   0.00022  -0.00019   0.00003  -0.13702
   D70       -2.97908   0.00000  -0.00014   0.00009  -0.00005  -2.97913
   D71        0.11502  -0.00001  -0.00029   0.00006  -0.00023   0.11479
   D72        0.06156   0.00000   0.00000   0.00010   0.00010   0.06166
   D73       -0.07898   0.00000   0.00025  -0.00009   0.00016  -0.07883
   D74        2.26025  -0.00002  -0.00002  -0.00016  -0.00018   2.26007
   D75       -1.04044   0.00000   0.00009   0.00012   0.00020  -1.04024
   D76        1.07986   0.00000   0.00008   0.00011   0.00019   1.08005
   D77        3.10177   0.00000   0.00009   0.00011   0.00020   3.10197
   D78       -3.13125   0.00000   0.00008   0.00014   0.00022  -3.13103
   D79       -1.01094   0.00000   0.00008   0.00013   0.00021  -1.01074
   D80        1.01096   0.00000   0.00009   0.00013   0.00022   1.01118
   D81        1.06834   0.00000   0.00009   0.00012   0.00022   1.06856
   D82       -3.09455   0.00000   0.00009   0.00011   0.00020  -3.09434
   D83       -1.07264   0.00000   0.00010   0.00012   0.00022  -1.07243
   D84       -0.20808   0.00000   0.00044   0.00064   0.00108  -0.20700
   D85        2.91035   0.00000   0.00033   0.00066   0.00099   2.91133
   D86       -2.32743   0.00000   0.00046   0.00065   0.00110  -2.32633
   D87        0.79100   0.00000   0.00035   0.00067   0.00101   0.79201
   D88        1.92861   0.00000   0.00042   0.00066   0.00108   1.92969
   D89       -1.23615   0.00000   0.00031   0.00067   0.00099  -1.23516
   D90        3.11735   0.00000  -0.00012  -0.00006  -0.00017   3.11718
   D91        0.01375   0.00000  -0.00007  -0.00003  -0.00010   0.01365
   D92       -0.00405   0.00000  -0.00002  -0.00007  -0.00010  -0.00415
   D93       -3.10765   0.00000   0.00003  -0.00005  -0.00002  -3.10767
   D94       -3.11582   0.00000   0.00009  -0.00007   0.00001  -3.11581
   D95       -0.01170   0.00000   0.00021   0.00004   0.00025  -0.01144
   D96        0.00820   0.00000   0.00000  -0.00006  -0.00006   0.00814
   D97        3.11232   0.00000   0.00013   0.00006   0.00018   3.11251
   D98       -0.00157   0.00001   0.00004   0.00018   0.00022  -0.00135
   D99       -2.90997   0.00000   0.00057   0.00035   0.00092  -2.90906
   D100       3.10530   0.00001  -0.00001   0.00016   0.00015   3.10545
   D101       0.19689   0.00000   0.00053   0.00032   0.00085   0.19774
   D102      -0.00956   0.00001   0.00002   0.00017   0.00020  -0.00937
   D103       3.07614   0.00000   0.00010   0.00002   0.00012   3.07626
   D104      -3.11372   0.00000  -0.00010   0.00006  -0.00004  -3.11376
   D105      -0.02801   0.00000  -0.00003  -0.00010  -0.00012  -0.02813
   D106       0.00678  -0.00001  -0.00004  -0.00022  -0.00025   0.00653
   D107       2.91184  -0.00001  -0.00062  -0.00044  -0.00107   2.91078
   D108      -3.07971   0.00000  -0.00011  -0.00006  -0.00017  -3.07988
   D109      -0.17465  -0.00001  -0.00070  -0.00028  -0.00099  -0.17563
   D110      -0.44338  -0.00001  -0.00007  -0.00028  -0.00034  -0.44372
   D111      -2.09167   0.00001  -0.00017  -0.00039  -0.00056  -2.09223
   D112       1.26230  -0.00001  -0.00023  -0.00027  -0.00050   1.26180
   D113       2.83230   0.00000  -0.00024  -0.00032  -0.00056   2.83174
   D114       2.97518  -0.00001   0.00059  -0.00005   0.00054   2.97572
   D115       1.32688   0.00001   0.00048  -0.00016   0.00032   1.32721
   D116      -1.60233  -0.00001   0.00042  -0.00004   0.00039  -1.60195
   D117      -0.03233   0.00000   0.00041  -0.00009   0.00032  -0.03201
   D118      -1.06300   0.00000  -0.00009  -0.00008  -0.00017  -1.06317
   D119       3.09304   0.00000  -0.00007  -0.00007  -0.00013   3.09291
   D120       1.06839   0.00000  -0.00005  -0.00007  -0.00013   1.06827
   D121       1.04631   0.00000  -0.00008  -0.00006  -0.00015   1.04617
   D122      -1.08083   0.00000  -0.00005  -0.00006  -0.00011  -1.08094
   D123      -3.10548   0.00000  -0.00004  -0.00006  -0.00010  -3.10559
   D124       3.13810   0.00000  -0.00010  -0.00008  -0.00018   3.13792
   D125       1.01095   0.00000  -0.00007  -0.00008  -0.00015   1.01081
   D126      -1.01370   0.00000  -0.00006  -0.00008  -0.00014  -1.01384
   D127       0.28908   0.00000  -0.00055  -0.00089  -0.00144   0.28764
   D128      -2.85949   0.00000  -0.00037  -0.00086  -0.00123  -2.86072
   D129       2.41405   0.00000  -0.00060  -0.00090  -0.00150   2.41255
   D130      -0.73452   0.00000  -0.00041  -0.00087  -0.00128  -0.73581
   D131      -1.83678   0.00000  -0.00057  -0.00090  -0.00147  -1.83824
   D132       1.29784   0.00000  -0.00038  -0.00087  -0.00125   1.29658
   D133       3.14052   0.00000   0.00019   0.00001   0.00019   3.14071
   D134       0.01084   0.00000   0.00036   0.00012   0.00048   0.01132
   D135       0.00498   0.00000   0.00002  -0.00002   0.00000   0.00498
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   D137      -3.14158   0.00000  -0.00021  -0.00009  -0.00030   3.14131
   D138       0.01100   0.00000  -0.00009  -0.00012  -0.00021   0.01080
   D139      -0.00533  -0.00001  -0.00006  -0.00007  -0.00013  -0.00546
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   D141      -0.00285   0.00000   0.00003   0.00010   0.00013  -0.00272
   D142       3.07249   0.00000   0.00002   0.00014   0.00016   3.07265
   D143       3.12793   0.00000  -0.00014   0.00000  -0.00013   3.12780
   D144      -0.07991   0.00000  -0.00014   0.00004  -0.00010  -0.08001
   D145       0.00379   0.00001   0.00008   0.00014   0.00022   0.00401
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   D147       3.13439   0.00000  -0.00004   0.00017   0.00013   3.13452
   D148       0.00011   0.00000   0.00002  -0.00005  -0.00003   0.00008
   D149      -0.00060   0.00000  -0.00007  -0.00015  -0.00021  -0.00081
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   D152       0.05612   0.00000  -0.00013   0.00004  -0.00009   0.05603
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   D154       0.48146   0.00000   0.00029   0.00065   0.00094   0.48240
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   D158      -2.73724   0.00000   0.00029   0.00069   0.00098  -2.73626
   D159      -1.42454   0.00000   0.00028   0.00027   0.00055  -1.42399
   D160      -0.12331   0.00000   0.00025  -0.00021   0.00004  -0.12327
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   D163       1.92666   0.00000  -0.00064   0.00005  -0.00060   1.92606
   D164       0.03041  -0.00001  -0.00075  -0.00055  -0.00130   0.02911
   D165      -1.30580   0.00000  -0.00073  -0.00012  -0.00085  -1.30665
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   D169       2.63284   0.00001  -0.00047  -0.00020  -0.00067   2.63218
   D170       1.33977   0.00000  -0.00046   0.00030  -0.00016   1.33961
   D171       0.86728   0.00000   0.00007  -0.00004   0.00002   0.86730
   D172      -2.29304   0.00000   0.00011  -0.00025  -0.00014  -2.29318
   D173       0.03323   0.00000  -0.00016  -0.00011  -0.00028   0.03295
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   D175      -3.09066   0.00000  -0.00021   0.00008  -0.00013  -3.09079
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   D177      -1.14060   0.00000  -0.00016   0.00004  -0.00012  -1.14072
   D178       0.90083   0.00000  -0.00016   0.00003  -0.00013   0.90071
   D179       3.02816   0.00000  -0.00013   0.00003  -0.00010   3.02805
   D180       1.98332   0.00000  -0.00012  -0.00016  -0.00027   1.98305
   D181      -2.25843   0.00000  -0.00012  -0.00016  -0.00028  -2.25871
   D182      -0.13111   0.00000  -0.00009  -0.00016  -0.00025  -0.13136
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   D185      -1.63242   0.00000   0.00010   0.00004   0.00013  -1.63228
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   D188       0.34645   0.00000   0.00005  -0.00052  -0.00047   0.34598
   D189       2.41343   0.00000   0.00007  -0.00054  -0.00047   2.41296
   D190       1.45978  -0.00001  -0.00040  -0.00053  -0.00094   1.45884
   D191      -2.78579   0.00000  -0.00040  -0.00052  -0.00092  -2.78671
   D192      -0.71880   0.00000  -0.00038  -0.00055  -0.00093  -0.71973
   D193       0.80040   0.00000   0.00018   0.00015   0.00033   0.80073
   D194      -2.37431   0.00000   0.00013   0.00033   0.00046  -2.37385
   D195      -1.26806   0.00000   0.00018   0.00019   0.00037  -1.26769
   D196       1.84041   0.00000   0.00013   0.00037   0.00050   1.84091
   D197       2.96362   0.00000   0.00016   0.00019   0.00035   2.96397
   D198      -0.21110   0.00000   0.00011   0.00038   0.00049  -0.21061
   D199       1.24420  -0.00001  -0.00014   0.00069   0.00054   1.24474
   D200      -1.86209  -0.00001  -0.00009   0.00049   0.00040  -1.86169
   D201      -0.00910   0.00000  -0.00007  -0.00014  -0.00020  -0.00930
   D202      -2.98092   0.00000  -0.00011  -0.00014  -0.00025  -2.98117
   D203       3.09861   0.00000  -0.00011   0.00005  -0.00006   3.09855
   D204       0.12679   0.00000  -0.00015   0.00004  -0.00011   0.12668
   D205       2.01263   0.00000  -0.00012  -0.00026  -0.00038   2.01225
   D206      -2.66951  -0.00001   0.00001  -0.00023  -0.00022  -2.66972
   D207       0.32687   0.00001   0.00003  -0.00020  -0.00017   0.32670
   D208      -1.26965   0.00000   0.00004  -0.00022  -0.00018  -1.26983
   D209      -2.28283   0.00000   0.00057   0.00071   0.00129  -2.28155
   D210      -0.19427   0.00000   0.00056   0.00072   0.00127  -0.19299
   D211       1.88330   0.00000   0.00056   0.00072   0.00127   1.88457
   D212       1.02678   0.00000   0.00053   0.00071   0.00124   1.02802
   D213       3.11535   0.00000   0.00052   0.00071   0.00123   3.11658
   D214      -1.09027   0.00000   0.00052   0.00071   0.00123  -1.08904
         Item               Value     Threshold  Converged?
 Maximum Force            0.000058     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.006012     0.001800     NO 
 RMS     Displacement     0.001341     0.001200     NO 
 Predicted change in Energy=-1.376068D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.564185   -3.118680   -2.589184
      2          6           0       -3.836271   -1.889125   -3.196854
      3          6           0       -2.474422   -1.645217   -2.607602
      4          6           0       -1.975114   -0.632028   -1.801340
      5          7           0       -1.396850   -2.526643   -2.787922
      6          6           0       -0.309465   -2.035806   -2.104569
      7          7           0       -0.628473   -0.887327   -1.491680
      8          6           0       -5.356651   -0.394549    0.173702
      9          6           0       -5.861088    0.864123    0.912583
     10          6           0       -5.112802    2.155407    0.489973
     11          6           0       -3.626520    2.031993    0.781529
     12          8           0       -3.177175    1.768841    1.930082
     13          8           0       -2.813114    2.167509   -0.295390
     14          6           0       -2.480858   -2.875607    4.085096
     15          6           0       -1.077446   -2.480824    4.595433
     16          6           0       -0.257656   -1.737105    3.572721
     17          6           0       -0.420470   -1.519028    2.213674
     18          7           0        0.925781   -1.053688    3.903741
     19          6           0        1.429906   -0.448872    2.778413
     20          7           0        0.632393   -0.720785    1.735609
     21          6           0        4.159618   -4.728199   -0.483342
     22          6           0        4.799444   -3.508124   -1.178005
     23          6           0        3.904187   -2.298871   -1.156689
     24          6           0        2.783214   -1.983168   -0.404372
     25          7           0        4.103045   -1.183417   -1.987967
     26          6           0        3.125241   -0.254090   -1.731453
     27          7           0        2.313408   -0.716478   -0.774236
     28          1           0       -5.556216   -3.234421   -3.041447
     29          1           0       -4.692304   -2.998653   -1.507666
     30          1           0       -4.008083   -4.049313   -2.765655
     31          1           0       -4.441604   -0.991699   -3.030009
     32          1           0       -3.759327   -2.013296   -4.287301
     33          1           0       -2.484351    0.245751   -1.435967
     34          1           0       -1.418855   -3.379209   -3.332390
     35          1           0        0.652190   -2.520760   -2.079180
     36          1           0       -4.301398   -0.591261    0.401637
     37          1           0       -5.457775   -0.277224   -0.914206
     38          1           0       -5.936653   -1.277449    0.473130
     39          1           0       -6.933519    1.002367    0.718358
     40          1           0       -5.740144    0.728829    1.994658
     41          1           0       -5.254279    2.360681   -0.576249
     42          1           0       -5.509225    3.005066    1.061783
     43          1           0       -3.057458   -1.989157    3.796139
     44          1           0       -3.033256   -3.401950    4.871377
     45          1           0       -2.415600   -3.544455    3.217510
     46          1           0       -1.188070   -1.852105    5.491552
     47          1           0       -0.539377   -3.386257    4.915214
     48          1           0       -1.218623   -1.845102    1.568139
     49          1           0        1.324698   -0.988207    4.831807
     50          1           0        2.297821    0.191689    2.738931
     51          1           0        3.950031   -4.520000    0.572986
     52          1           0        3.220173   -5.015207   -0.971030
     53          1           0        4.838646   -5.587032   -0.522874
     54          1           0        5.041400   -3.768074   -2.219296
     55          1           0        5.755307   -3.272119   -0.686948
     56          1           0        2.297248   -2.557325    0.365886
     57          1           0        4.842043   -1.085523   -2.672863
     58          1           0        3.012954    0.698376   -2.221045
     59          8           0       -0.644077    1.463312    0.530070
     60          1           0       -0.913582    1.333405    1.464834
     61          1           0       -1.757740    1.892063   -0.007392
     62          6           0        3.650683    2.722035    0.987509
     63          8           0        3.025968    1.833702    1.627698
     64          7           0        2.999535    3.689258    0.255765
     65          6           0        1.542660    3.789687    0.193894
     66          6           0        0.937360    3.117388   -1.046527
     67          8           0        1.316105    1.952568   -1.407579
     68          7           0       -0.028984    3.806513   -1.692618
     69          1           0        1.121254    3.253218    1.051042
     70          1           0        1.244441    4.843095    0.258575
     71          1           0        3.552414    4.365783   -0.256325
     72          1           0       -0.302464    4.711389   -1.323611
     73          6           0       -0.855337    3.244303   -2.776411
     74          1           0       -0.867942    3.927697   -3.632568
     75          1           0       -0.421447    2.289621   -3.079323
     76          1           0       -1.875225    3.076394   -2.412785
     77          6           0        5.169224    2.801708    0.998547
     78          1           0        5.507673    3.042462    2.013087
     79          1           0        5.582211    1.820835    0.741221
     80          1           0        5.570119    3.552258    0.308999
     81         29           0        0.669440    0.220732   -0.114655
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974204      0.0703699      0.0644856
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5154.6734374501 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33947 LenP2D=  123251.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000578   -0.000034    0.000113 Ang=   0.07 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47957318     A.U. after   11 cycles
            NFock= 11  Conv=0.59D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33947 LenP2D=  123251.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000005285    0.000006917   -0.000003083
      3        6          -0.000011345   -0.000011888   -0.000007439
      4        6           0.000006700   -0.000005582   -0.000002679
      5        7           0.000001779    0.000010700   -0.000006712
      6        6           0.000002330   -0.000016840    0.000016922
      7        7           0.000030429    0.000016189   -0.000006765
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004520   -0.000011943   -0.000003925
     10        6          -0.000019562    0.000025705    0.000000360
     11        6           0.000019128   -0.000013630    0.000012171
     12        8           0.000009770    0.000008323   -0.000007939
     13        8          -0.000062146   -0.000009876    0.000000524
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000002110    0.000002372   -0.000000317
     16        6          -0.000011413   -0.000001383    0.000017099
     17        6          -0.000011361   -0.000001630   -0.000012382
     18        7           0.000013619    0.000008048   -0.000006315
     19        6          -0.000009521    0.000004629    0.000006750
     20        7           0.000030996    0.000002099    0.000011836
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000003044   -0.000000801    0.000001612
     23        6          -0.000004074   -0.000000664   -0.000001457
     24        6           0.000000621   -0.000002295   -0.000014969
     25        7           0.000009694    0.000019280    0.000013544
     26        6          -0.000023114   -0.000011737   -0.000021258
     27        7           0.000008227    0.000023665    0.000030231
     28        1          -0.000000073   -0.000004182    0.000000003
     29        1          -0.000000043    0.000000511    0.000002339
     30        1           0.000001132   -0.000004880   -0.000002816
     31        1          -0.000001095   -0.000001716    0.000003146
     32        1           0.000002544    0.000002417    0.000002919
     33        1          -0.000003077   -0.000001779    0.000002290
     34        1          -0.000001496    0.000000932    0.000000221
     35        1          -0.000001809   -0.000000372    0.000000396
     36        1           0.000001211    0.000000172   -0.000001217
     37        1           0.000000076    0.000000171    0.000002169
     38        1           0.000001846    0.000002154    0.000002072
     39        1           0.000000724    0.000001621   -0.000000784
     40        1          -0.000001813    0.000002513    0.000001009
     41        1           0.000001907   -0.000004313    0.000001192
     42        1           0.000004036   -0.000008067    0.000001227
     43        1          -0.000002608   -0.000000466    0.000000493
     44        1          -0.000001250   -0.000000737   -0.000001551
     45        1          -0.000002000   -0.000001068   -0.000000344
     46        1          -0.000001122   -0.000002636   -0.000001311
     47        1           0.000002950   -0.000001799   -0.000001207
     48        1          -0.000000082   -0.000001359    0.000002146
     49        1          -0.000000485   -0.000001415   -0.000001606
     50        1          -0.000003004   -0.000002685   -0.000007876
     51        1          -0.000000818    0.000001183   -0.000000026
     52        1          -0.000000950    0.000001215   -0.000000167
     53        1           0.000000403   -0.000000632    0.000000654
     54        1          -0.000002786    0.000001271    0.000001884
     55        1           0.000002150   -0.000002810    0.000000616
     56        1           0.000001357    0.000000132    0.000002071
     57        1          -0.000000270   -0.000003944   -0.000002202
     58        1           0.000005123   -0.000000574   -0.000000814
     59        8           0.000044849   -0.000015541    0.000028456
     60        1          -0.000029666    0.000009203   -0.000008973
     61        1           0.000036590    0.000018053   -0.000010787
     62        6          -0.000019197   -0.000035322    0.000017658
     63        8           0.000018599    0.000024603   -0.000031060
     64        7           0.000000345    0.000020925    0.000003056
     65        6          -0.000000607    0.000010858    0.000003572
     66        6          -0.000015317   -0.000050739    0.000008164
     67        8          -0.000007685    0.000048489    0.000003523
     68        7           0.000025985    0.000008738   -0.000023937
     69        1           0.000005229    0.000001933   -0.000004079
     70        1          -0.000000288   -0.000001171   -0.000000323
     71        1           0.000001076   -0.000001291   -0.000003214
     72        1          -0.000006101    0.000001638    0.000000661
     73        6          -0.000011809    0.000003339    0.000019403
     74        1           0.000004052   -0.000000299    0.000000620
     75        1          -0.000000342    0.000001043   -0.000004346
     76        1           0.000001712   -0.000000831   -0.000001205
     77        6           0.000003271    0.000006947    0.000002540
     78        1          -0.000002552   -0.000001093   -0.000000860
     79        1          -0.000001063   -0.000000752    0.000000176
     80        1           0.000001483   -0.000000328   -0.000000399
     81       29          -0.000041811   -0.000062485   -0.000017718
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000062485 RMS     0.000012595

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000052866 RMS     0.000005925
 Search for a local minimum.
 Step number  37 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
 DE=  5.04D-07 DEPred=-1.38D-07 R=-3.66D+00
 Trust test=-3.66D+00 RLast= 8.95D-03 DXMaxT set to 4.51D-01
 ITU= -1 -1  0  0  0  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00062   0.00158   0.00193   0.00230   0.00231
     Eigenvalues ---    0.00232   0.00234   0.00335   0.00381   0.00454
     Eigenvalues ---    0.00487   0.00530   0.00553   0.00601   0.00727
     Eigenvalues ---    0.00785   0.00874   0.00965   0.01150   0.01293
     Eigenvalues ---    0.01324   0.01387   0.01427   0.01468   0.01552
     Eigenvalues ---    0.01660   0.01679   0.01719   0.01796   0.01828
     Eigenvalues ---    0.01852   0.01885   0.02019   0.02040   0.02105
     Eigenvalues ---    0.02202   0.02237   0.02275   0.02294   0.02313
     Eigenvalues ---    0.02429   0.02548   0.02661   0.02679   0.03342
     Eigenvalues ---    0.03539   0.03660   0.03801   0.03924   0.04032
     Eigenvalues ---    0.04079   0.04090   0.04305   0.04528   0.04613
     Eigenvalues ---    0.04711   0.04747   0.04994   0.05303   0.05329
     Eigenvalues ---    0.05356   0.05376   0.05377   0.05400   0.05422
     Eigenvalues ---    0.05424   0.05488   0.05514   0.05517   0.05542
     Eigenvalues ---    0.05629   0.06077   0.06331   0.06675   0.06861
     Eigenvalues ---    0.07058   0.07136   0.07404   0.07478   0.07627
     Eigenvalues ---    0.08033   0.08241   0.08472   0.08981   0.09247
     Eigenvalues ---    0.09371   0.09418   0.09513   0.09591   0.10147
     Eigenvalues ---    0.10319   0.10671   0.11810   0.12220   0.12522
     Eigenvalues ---    0.12864   0.12957   0.12993   0.13575   0.13805
     Eigenvalues ---    0.14289   0.14849   0.15744   0.15902   0.15943
     Eigenvalues ---    0.15979   0.15987   0.15989   0.15995   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16005   0.16009   0.16013   0.16015
     Eigenvalues ---    0.16026   0.16038   0.16052   0.16064   0.16120
     Eigenvalues ---    0.16183   0.16819   0.18427   0.19559   0.20202
     Eigenvalues ---    0.21087   0.21299   0.21850   0.22058   0.22168
     Eigenvalues ---    0.22522   0.22791   0.23045   0.23129   0.23485
     Eigenvalues ---    0.23609   0.23835   0.24380   0.24518   0.24833
     Eigenvalues ---    0.25003   0.25245   0.25351   0.26273   0.27344
     Eigenvalues ---    0.27801   0.28076   0.28127   0.28179   0.28250
     Eigenvalues ---    0.29562   0.30543   0.31257   0.31454   0.31663
     Eigenvalues ---    0.31918   0.33595   0.33631   0.33647   0.33691
     Eigenvalues ---    0.33695   0.33756   0.33764   0.33769   0.33826
     Eigenvalues ---    0.33861   0.33980   0.33983   0.34024   0.34042
     Eigenvalues ---    0.34045   0.34060   0.34085   0.34096   0.34102
     Eigenvalues ---    0.34129   0.34164   0.34172   0.34175   0.34193
     Eigenvalues ---    0.34231   0.34242   0.34260   0.34284   0.34295
     Eigenvalues ---    0.34604   0.35156   0.35403   0.35995   0.36307
     Eigenvalues ---    0.36313   0.36332   0.36360   0.36372   0.39054
     Eigenvalues ---    0.39265   0.39718   0.42404   0.42503   0.42692
     Eigenvalues ---    0.45120   0.45161   0.45372   0.45493   0.45595
     Eigenvalues ---    0.45609   0.45702   0.45818   0.48742   0.48966
     Eigenvalues ---    0.49042   0.49274   0.49487   0.54827   0.55012
     Eigenvalues ---    0.55132   0.55723   0.55917   0.71176   0.71861
     Eigenvalues ---    0.748171000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-3.55096041D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.30011    0.11963   -0.63479    0.04264    0.17242
 Iteration  1 RMS(Cart)=  0.00120358 RMS(Int)=  0.00000032
 Iteration  2 RMS(Cart)=  0.00000057 RMS(Int)=  0.00000007
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00001   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977  -0.00001   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00000   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00000   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00000   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473  -0.00001   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00000   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00000   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00000   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93421   0.00000   0.00001   0.00000   0.00001   2.93422
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07053   0.00000   0.00000   0.00000   0.00000   2.07052
    R4        2.07566   0.00000   0.00000   0.00000   0.00000   2.07566
    R5        2.84172   0.00000   0.00000   0.00001   0.00001   2.84173
    R6        2.06978   0.00000   0.00000   0.00000   0.00000   2.06978
    R7        2.07905   0.00000   0.00000   0.00000   0.00000   2.07906
    R8        2.62251   0.00000   0.00002  -0.00001   0.00002   2.62253
    R9        2.65275   0.00000  -0.00001   0.00001  -0.00001   2.65275
   R10        2.65539   0.00000  -0.00001   0.00001   0.00000   2.65539
   R11        2.03820   0.00000  -0.00001   0.00000   0.00000   2.03820
   R12        2.59815   0.00000   0.00000  -0.00001  -0.00001   2.59814
   R13        1.91208   0.00000   0.00000   0.00000   0.00000   1.91208
   R14        2.53280   0.00000  -0.00001   0.00000   0.00000   2.53280
   R15        2.03583   0.00000   0.00000   0.00000   0.00000   2.03582
   R16        4.14388  -0.00001   0.00024  -0.00046  -0.00021   4.14367
   R17        2.91818   0.00000  -0.00001   0.00001   0.00000   2.91817
   R18        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
   R19        2.07658   0.00000   0.00000   0.00000   0.00000   2.07658
   R20        2.07489   0.00000   0.00000   0.00000   0.00000   2.07489
   R21        2.93117  -0.00001   0.00002  -0.00001   0.00001   2.93119
   R22        2.07607   0.00000   0.00000   0.00000   0.00000   2.07607
   R23        2.07338   0.00000   0.00000   0.00000   0.00000   2.07338
   R24        2.87168   0.00001  -0.00001   0.00001  -0.00001   2.87167
   R25        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
   R26        2.07529   0.00000   0.00000   0.00000   0.00000   2.07529
   R27        2.38310   0.00001  -0.00001   0.00002   0.00001   2.38312
   R28        2.56317  -0.00001   0.00002  -0.00002   0.00000   2.56317
   R29        4.44383  -0.00001  -0.00027  -0.00114  -0.00140   4.44243
   R30        2.13181   0.00005  -0.00001   0.00015   0.00013   2.13195
   R31        2.91892  -0.00001   0.00000  -0.00001  -0.00001   2.91890
   R32        2.07161   0.00000   0.00000   0.00000   0.00000   2.07161
   R33        2.07045   0.00000   0.00000   0.00000   0.00000   2.07045
   R34        2.07381   0.00000   0.00000   0.00000   0.00000   2.07381
   R35        2.84786   0.00000   0.00000  -0.00001  -0.00001   2.84785
   R36        2.07918   0.00000   0.00000   0.00001   0.00000   2.07918
   R37        2.08006   0.00000   0.00000   0.00000   0.00000   2.08006
   R38        2.61921  -0.00001   0.00001  -0.00001   0.00000   2.61921
   R39        2.65717   0.00000  -0.00003   0.00001  -0.00002   2.65716
   R40        2.65522   0.00001   0.00003   0.00001   0.00004   2.65526
   R41        2.03538   0.00000   0.00000   0.00000   0.00000   2.03538
   R42        2.59540   0.00000  -0.00001   0.00000  -0.00001   2.59539
   R43        1.91295   0.00000   0.00000   0.00000   0.00000   1.91295
   R44        2.53351   0.00000   0.00001   0.00000   0.00001   2.53352
   R45        2.03981   0.00000   0.00000   0.00001   0.00001   2.03982
   R46        3.92377   0.00000  -0.00006   0.00004  -0.00002   3.92374
   R47        2.91564   0.00000   0.00001  -0.00001   0.00000   2.91564
   R48        2.07277   0.00000   0.00000   0.00000   0.00000   2.07277
   R49        2.07248   0.00000   0.00000   0.00000   0.00000   2.07248
   R50        2.07029   0.00000   0.00000   0.00000   0.00000   2.07029
   R51        2.84354   0.00000  -0.00001   0.00000  -0.00002   2.84352
   R52        2.07905   0.00000   0.00001   0.00000   0.00001   2.07906
   R53        2.07914   0.00000   0.00000   0.00000   0.00000   2.07914
   R54        2.62000   0.00000   0.00001   0.00000   0.00001   2.62001
   R55        2.65559   0.00000  -0.00002   0.00000  -0.00002   2.65557
   R56        2.64698   0.00000  -0.00004   0.00001  -0.00002   2.64696
   R57        2.03452   0.00000   0.00000   0.00000   0.00000   2.03452
   R58        2.59488   0.00001   0.00001   0.00001   0.00001   2.59490
   R59        1.91300   0.00000   0.00000   0.00000   0.00000   1.91300
   R60        2.52767  -0.00001   0.00002  -0.00001   0.00001   2.52768
   R61        2.03486   0.00000   0.00000   0.00000   0.00000   2.03486
   R62        3.78702   0.00001   0.00003   0.00001   0.00005   3.78707
   R63        1.85472   0.00002   0.00001   0.00002   0.00004   1.85475
   R64        2.47326   0.00001   0.00022  -0.00010   0.00012   2.47338
   R65        3.62759  -0.00002   0.00006  -0.00008  -0.00002   3.62757
   R66        2.38229   0.00001  -0.00001   0.00000   0.00000   2.38229
   R67        2.60135  -0.00001   0.00001  -0.00001   0.00000   2.60135
   R68        2.87365   0.00000  -0.00001   0.00000   0.00000   2.87364
   R69        6.32161   0.00001   0.00186   0.00207   0.00392   6.32553
   R70        2.76210   0.00000  -0.00001  -0.00001  -0.00002   2.76209
   R71        1.91376   0.00000   0.00000   0.00000   0.00000   1.91376
   R72        2.90122   0.00000   0.00000   0.00000   0.00000   2.90121
   R73        2.07016   0.00000  -0.00001   0.00001   0.00000   2.07016
   R74        2.07249   0.00000   0.00000   0.00000   0.00000   2.07250
   R75        2.41309   0.00002   0.00004  -0.00001   0.00003   2.41312
   R76        2.55368  -0.00002  -0.00002   0.00000  -0.00002   2.55366
   R77        4.26303  -0.00003  -0.00010   0.00013   0.00003   4.26306
   R78        1.91764   0.00000   0.00000   0.00000   0.00000   1.91764
   R79        2.78602   0.00002   0.00000   0.00002   0.00001   2.78603
   R80        2.07026   0.00000   0.00001   0.00000   0.00001   2.07027
   R81        2.06269   0.00000   0.00000   0.00000   0.00000   2.06268
   R82        2.07060   0.00000  -0.00001   0.00000  -0.00001   2.07059
   R83        2.07165   0.00000   0.00000   0.00000   0.00000   2.07165
   R84        2.06913   0.00000   0.00000   0.00000   0.00000   2.06913
   R85        2.06968   0.00000   0.00000   0.00000   0.00000   2.06968
    A1        1.92446  -0.00001  -0.00001  -0.00001  -0.00002   1.92444
    A2        1.93304   0.00000   0.00000   0.00001   0.00001   1.93305
    A3        1.95056   0.00000   0.00000  -0.00001  -0.00001   1.95056
    A4        1.88908   0.00000   0.00000   0.00000   0.00000   1.88908
    A5        1.87799   0.00001   0.00000   0.00001   0.00001   1.87799
    A6        1.88662   0.00000   0.00001   0.00000   0.00001   1.88663
    A7        1.98192   0.00001   0.00003   0.00002   0.00004   1.98196
    A8        1.90722   0.00000   0.00000   0.00000   0.00000   1.90722
    A9        1.90848   0.00000  -0.00001  -0.00002  -0.00002   1.90846
   A10        1.88381   0.00000  -0.00001   0.00002   0.00001   1.88382
   A11        1.92128  -0.00001  -0.00001  -0.00002  -0.00003   1.92125
   A12        1.85679   0.00000   0.00000   0.00000   0.00000   1.85679
   A13        2.30757   0.00001   0.00000   0.00003   0.00003   2.30761
   A14        2.14480  -0.00001   0.00000  -0.00003  -0.00003   2.14477
   A15        1.83057   0.00000   0.00000  -0.00001   0.00000   1.83057
   A16        1.91791   0.00000  -0.00001   0.00000  -0.00001   1.91790
   A17        2.24095   0.00000   0.00002  -0.00002   0.00001   2.24095
   A18        2.12431   0.00000  -0.00001   0.00002   0.00001   2.12432
   A19        1.89558   0.00000   0.00000   0.00001   0.00001   1.89559
   A20        2.19136   0.00000   0.00000  -0.00001  -0.00001   2.19135
   A21        2.19625   0.00000   0.00000   0.00000   0.00000   2.19624
   A22        1.92298   0.00000   0.00000  -0.00001  -0.00001   1.92296
   A23        2.16156   0.00000   0.00001   0.00001   0.00001   2.16157
   A24        2.19865   0.00000  -0.00001   0.00001   0.00000   2.19865
   A25        1.85773   0.00000   0.00001   0.00001   0.00002   1.85774
   A26        2.23167  -0.00001   0.00004  -0.00004   0.00000   2.23167
   A27        2.18862   0.00001  -0.00007   0.00001  -0.00006   2.18857
   A28        1.93997   0.00000   0.00001  -0.00001   0.00000   1.93997
   A29        1.93544   0.00000  -0.00001   0.00001   0.00000   1.93544
   A30        1.93090   0.00000   0.00001   0.00001   0.00002   1.93092
   A31        1.88943   0.00000   0.00001   0.00000   0.00000   1.88944
   A32        1.88303   0.00000   0.00000   0.00000  -0.00001   1.88302
   A33        1.88307   0.00000   0.00000  -0.00001  -0.00001   1.88306
   A34        1.97207  -0.00001  -0.00002   0.00000  -0.00002   1.97205
   A35        1.91436   0.00000   0.00001  -0.00001   0.00000   1.91437
   A36        1.91280   0.00000   0.00001  -0.00001   0.00001   1.91280
   A37        1.89441   0.00000   0.00000   0.00000   0.00000   1.89442
   A38        1.89461   0.00000  -0.00001   0.00002   0.00000   1.89461
   A39        1.87285   0.00000   0.00001  -0.00001   0.00001   1.87285
   A40        1.93045   0.00000  -0.00004   0.00000  -0.00003   1.93042
   A41        1.93803   0.00000   0.00000   0.00002   0.00001   1.93804
   A42        1.90507   0.00001  -0.00001   0.00003   0.00003   1.90509
   A43        1.90542   0.00000   0.00001  -0.00002  -0.00001   1.90541
   A44        1.89230   0.00000   0.00003  -0.00002   0.00001   1.89231
   A45        1.89159   0.00000   0.00001  -0.00001   0.00000   1.89159
   A46        2.14145   0.00000   0.00002  -0.00002   0.00000   2.14145
   A47        2.01096   0.00000  -0.00001   0.00001   0.00000   2.01096
   A48        2.12974   0.00001  -0.00001   0.00000   0.00000   2.12973
   A49        1.77362   0.00000   0.00007   0.00007   0.00015   1.77376
   A50        1.91127   0.00000  -0.00003  -0.00008  -0.00012   1.91116
   A51        1.93725   0.00000  -0.00001   0.00000  -0.00001   1.93724
   A52        1.92172   0.00000   0.00000  -0.00001  -0.00001   1.92171
   A53        1.94222   0.00000  -0.00001   0.00001   0.00000   1.94223
   A54        1.88856   0.00000   0.00000  -0.00002  -0.00002   1.88854
   A55        1.89202   0.00000   0.00001   0.00000   0.00001   1.89203
   A56        1.88025   0.00000   0.00000   0.00001   0.00001   1.88027
   A57        1.97813   0.00000  -0.00001   0.00001   0.00000   1.97813
   A58        1.90053   0.00000   0.00000  -0.00001  -0.00001   1.90052
   A59        1.90698   0.00000   0.00000   0.00002   0.00002   1.90701
   A60        1.90225   0.00000   0.00000  -0.00001  -0.00001   1.90223
   A61        1.91472   0.00000   0.00001  -0.00001  -0.00001   1.91471
   A62        1.85728   0.00000   0.00000   0.00001   0.00001   1.85729
   A63        2.31742   0.00001  -0.00005   0.00002  -0.00002   2.31740
   A64        2.13878  -0.00001   0.00005  -0.00004   0.00001   2.13879
   A65        1.82681   0.00000  -0.00001   0.00001   0.00001   1.82681
   A66        1.91238   0.00000   0.00000   0.00000   0.00000   1.91238
   A67        2.24861   0.00000   0.00000  -0.00001  -0.00001   2.24860
   A68        2.12157   0.00000   0.00000   0.00000   0.00001   2.12158
   A69        1.90718   0.00000   0.00002  -0.00002   0.00000   1.90718
   A70        2.18822   0.00000   0.00001   0.00001   0.00002   2.18824
   A71        2.18714   0.00000  -0.00003   0.00001  -0.00002   2.18711
   A72        1.90673   0.00000  -0.00001   0.00002   0.00002   1.90675
   A73        2.19744  -0.00001  -0.00001  -0.00005  -0.00006   2.19738
   A74        2.17756   0.00000   0.00002   0.00003   0.00005   2.17760
   A75        1.87163   0.00000  -0.00001  -0.00002  -0.00003   1.87161
   A76        2.18238  -0.00001  -0.00023  -0.00011  -0.00034   2.18204
   A77        2.20253   0.00001   0.00010   0.00008   0.00018   2.20271
   A78        1.94200   0.00000   0.00001   0.00001   0.00002   1.94202
   A79        1.94117   0.00000  -0.00001   0.00001  -0.00001   1.94116
   A80        1.92478   0.00000  -0.00001   0.00000  -0.00001   1.92476
   A81        1.89046   0.00000   0.00001  -0.00001   0.00001   1.89047
   A82        1.87757   0.00000   0.00000   0.00000   0.00001   1.87757
   A83        1.88570   0.00000  -0.00001  -0.00001  -0.00002   1.88568
   A84        1.96317   0.00001  -0.00004   0.00003  -0.00001   1.96316
   A85        1.90762   0.00000  -0.00002  -0.00001  -0.00002   1.90760
   A86        1.90599   0.00000   0.00001   0.00000   0.00001   1.90600
   A87        1.91148   0.00000   0.00001  -0.00001  -0.00001   1.91148
   A88        1.91578   0.00000   0.00004  -0.00001   0.00003   1.91581
   A89        1.85672   0.00000   0.00000   0.00000   0.00000   1.85672
   A90        2.30732   0.00001  -0.00007   0.00004  -0.00004   2.30728
   A91        2.14757  -0.00001   0.00008  -0.00004   0.00003   2.14760
   A92        1.82828   0.00000   0.00000   0.00000   0.00000   1.82829
   A93        1.91115   0.00000   0.00000  -0.00001  -0.00001   1.91114
   A94        2.25458   0.00000  -0.00002   0.00000  -0.00001   2.25457
   A95        2.11739   0.00000   0.00001   0.00001   0.00002   2.11741
   A96        1.90280   0.00000   0.00001   0.00000   0.00000   1.90280
   A97        2.18986   0.00000   0.00000   0.00001   0.00002   2.18988
   A98        2.19047   0.00000  -0.00001  -0.00001  -0.00002   2.19045
   A99        1.90914   0.00000  -0.00001   0.00000  -0.00002   1.90912
   A100       2.19933   0.00000   0.00001   0.00000   0.00000   2.19933
   A101       2.17470   0.00001   0.00001   0.00001   0.00001   2.17471
   A102       1.87340   0.00001   0.00000   0.00001   0.00001   1.87341
   A103       2.22832   0.00000   0.00008  -0.00003   0.00005   2.22837
   A104       2.17945  -0.00001  -0.00008   0.00002  -0.00006   2.17939
   A105       1.77299  -0.00001  -0.00003  -0.00018  -0.00021   1.77278
   A106       2.00654   0.00000  -0.00021   0.00013  -0.00008   2.00646
   A107       2.28679   0.00001   0.00017   0.00006   0.00023   2.28702
   A108       2.01334   0.00001   0.00007   0.00035   0.00042   2.01376
   A109       2.13017   0.00001   0.00000   0.00001   0.00001   2.13018
   A110       2.12714  -0.00002   0.00000  -0.00002  -0.00001   2.12713
   A111       2.02573   0.00000   0.00000   0.00001   0.00000   2.02573
   A112       2.00904  -0.00003  -0.00035  -0.00023  -0.00058   2.00847
   A113       2.14392   0.00001   0.00000   0.00000   0.00000   2.14391
   A114       2.07137  -0.00001  -0.00001   0.00000  -0.00001   2.07136
   A115       2.06786   0.00000   0.00001   0.00000   0.00001   2.06788
   A116       1.97914   0.00000   0.00000  -0.00003  -0.00003   1.97911
   A117       1.89299  -0.00001  -0.00003  -0.00004  -0.00007   1.89293
   A118       1.91191   0.00000   0.00002   0.00001   0.00003   1.91193
   A119       1.84010   0.00001   0.00003   0.00005   0.00008   1.84018
   A120       1.94020   0.00000  -0.00003   0.00001  -0.00002   1.94018
   A121       1.89613   0.00000   0.00000   0.00001   0.00001   1.89614
   A122       2.10710  -0.00001   0.00002  -0.00004  -0.00002   2.10707
   A123       2.03188   0.00001   0.00000   0.00003   0.00002   2.03190
   A124       2.14372   0.00000  -0.00001   0.00001   0.00000   2.14372
   A125       2.04116   0.00001  -0.00007   0.00002  -0.00005   2.04111
   A126       2.06416   0.00001   0.00000   0.00002   0.00002   2.06417
   A127       2.16255  -0.00001   0.00002  -0.00002   0.00001   2.16256
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   A129       1.92098   0.00000   0.00002   0.00002   0.00003   1.92101
   A130       1.89097   0.00000  -0.00001  -0.00002  -0.00003   1.89094
   A131       1.91367   0.00000  -0.00003   0.00001  -0.00002   1.91365
   A132       1.91059   0.00000   0.00000  -0.00001  -0.00002   1.91057
   A133       1.92222   0.00000   0.00001   0.00002   0.00002   1.92224
   A134       1.90505   0.00000   0.00002  -0.00001   0.00001   1.90506
   A135       1.90342   0.00000  -0.00001  -0.00001  -0.00002   1.90340
   A136       1.90499   0.00000   0.00001  -0.00001   0.00000   1.90499
   A137       1.97889   0.00000   0.00000   0.00001   0.00001   1.97890
   A138       1.87317   0.00000  -0.00001   0.00001   0.00000   1.87317
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   A141       1.89641   0.00000   0.00026   0.00032   0.00058   1.89699
   A142       1.61336  -0.00001  -0.00002   0.00001  -0.00001   1.61335
   A143       1.70418   0.00000  -0.00010  -0.00001  -0.00011   1.70407
   A144       1.76979  -0.00001   0.00002   0.00015   0.00016   1.76995
   A145       1.66681  -0.00001  -0.00014  -0.00002  -0.00016   1.66665
   A146       1.55282   0.00001   0.00007  -0.00001   0.00006   1.55288
   A147       1.33571   0.00000  -0.00018  -0.00025  -0.00042   1.33529
   A148       1.38883   0.00001   0.00009  -0.00002   0.00007   1.38890
   A149       1.50599   0.00000   0.00006  -0.00007  -0.00001   1.50598
   A150       1.56578   0.00001   0.00002   0.00000   0.00002   1.56580
   A151       1.46229   0.00001   0.00002   0.00001   0.00002   1.46231
   A152       1.29369   0.00001  -0.00012  -0.00022  -0.00034   1.29335
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   A158       3.00772  -0.00001   0.00007  -0.00001   0.00006   3.00778
   A159       3.08325   0.00001   0.00008   0.00005   0.00013   3.08338
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    D2        1.01785   0.00000  -0.00003   0.00013   0.00011   1.01796
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    D5       -1.07267   0.00000  -0.00002   0.00014   0.00011  -1.07255
    D6       -3.09857   0.00000  -0.00002   0.00014   0.00013  -3.09844
    D7       -1.07333   0.00000  -0.00003   0.00018   0.00014  -1.07318
    D8        3.10581   0.00000  -0.00004   0.00014   0.00010   3.10591
    D9        1.07991   0.00000  -0.00003   0.00014   0.00011   1.08003
   D10       -1.94935   0.00000  -0.00026   0.00001  -0.00025  -1.94959
   D11        1.16469   0.00000  -0.00018   0.00004  -0.00014   1.16455
   D12        0.16786   0.00000  -0.00026   0.00004  -0.00021   0.16764
   D13       -3.00130   0.00000  -0.00018   0.00007  -0.00010  -3.00140
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   D15       -0.98154   0.00000  -0.00018   0.00007  -0.00011  -0.98165
   D16        3.11436   0.00000   0.00005   0.00001   0.00006   3.11442
   D17       -0.03216   0.00000   0.00008   0.00000   0.00009  -0.03208
   D18       -0.00329   0.00000  -0.00001  -0.00002  -0.00003  -0.00332
   D19        3.13337   0.00000   0.00001  -0.00002  -0.00001   3.13337
   D20       -3.11962   0.00000  -0.00007  -0.00004  -0.00011  -3.11974
   D21        0.02433   0.00000  -0.00004   0.00000  -0.00004   0.02428
   D22        0.00085   0.00000  -0.00001  -0.00002  -0.00003   0.00082
   D23       -3.13839   0.00000   0.00002   0.00002   0.00004  -3.13835
   D24        0.00455   0.00001   0.00004   0.00005   0.00009   0.00464
   D25       -3.03168   0.00000   0.00028   0.00024   0.00052  -3.03116
   D26       -3.13250   0.00000   0.00001   0.00005   0.00006  -3.13244
   D27        0.11446   0.00000   0.00025   0.00024   0.00049   0.11495
   D28        0.00200   0.00001   0.00004   0.00005   0.00009   0.00209
   D29       -3.13905   0.00000  -0.00001   0.00002   0.00000  -3.13905
   D30        3.14123   0.00000   0.00001   0.00001   0.00002   3.14125
   D31        0.00018   0.00000  -0.00004  -0.00002  -0.00007   0.00011
   D32       -0.00396  -0.00001  -0.00004  -0.00006  -0.00011  -0.00407
   D33        3.03559  -0.00001  -0.00027  -0.00025  -0.00052   3.03507
   D34        3.13708   0.00000   0.00001  -0.00003  -0.00002   3.13705
   D35       -0.10655   0.00000  -0.00022  -0.00021  -0.00043  -0.10699
   D36        1.65822   0.00001  -0.00023  -0.00041  -0.00065   1.65757
   D37       -2.93826  -0.00001  -0.00037  -0.00040  -0.00077  -2.93903
   D38        0.06126   0.00000  -0.00031  -0.00045  -0.00076   0.06050
   D39       -1.42503   0.00000  -0.00031  -0.00047  -0.00078  -1.42581
   D40       -1.35930   0.00001   0.00004  -0.00019  -0.00015  -1.35945
   D41        0.32741  -0.00001  -0.00009  -0.00018  -0.00027   0.32714
   D42       -2.95626   0.00000  -0.00003  -0.00022  -0.00026  -2.95652
   D43        1.84063   0.00000  -0.00003  -0.00024  -0.00028   1.84035
   D44        1.08742   0.00000  -0.00006  -0.00004  -0.00010   1.08732
   D45       -3.07967   0.00000  -0.00007  -0.00004  -0.00011  -3.07978
   D46       -1.02781   0.00000  -0.00003  -0.00006  -0.00009  -1.02791
   D47       -1.01535   0.00000  -0.00006  -0.00004  -0.00010  -1.01545
   D48        1.10075   0.00000  -0.00007  -0.00004  -0.00011   1.10064
   D49       -3.13058   0.00000  -0.00004  -0.00006  -0.00010  -3.13067
   D50       -3.10411   0.00000  -0.00005  -0.00005  -0.00010  -3.10421
   D51       -0.98801   0.00000  -0.00006  -0.00005  -0.00011  -0.98811
   D52        1.06385   0.00000  -0.00003  -0.00006  -0.00009   1.06376
   D53       -1.04650   0.00000   0.00008  -0.00002   0.00006  -1.04644
   D54        1.07182   0.00000   0.00006  -0.00003   0.00003   1.07185
   D55       -3.12704   0.00000   0.00007  -0.00002   0.00005  -3.12699
   D56        3.10934   0.00000   0.00008  -0.00002   0.00007   3.10940
   D57       -1.05553   0.00000   0.00006  -0.00003   0.00004  -1.05549
   D58        1.02879   0.00000   0.00007  -0.00001   0.00006   1.02885
   D59        1.07900   0.00000   0.00007  -0.00002   0.00006   1.07905
   D60       -3.08587   0.00000   0.00006  -0.00003   0.00003  -3.08584
   D61       -1.00155   0.00000   0.00006  -0.00002   0.00005  -1.00150
   D62       -0.97799   0.00000   0.00008   0.00009   0.00017  -0.97782
   D63        2.11558   0.00000   0.00011   0.00000   0.00011   2.11569
   D64       -3.11547   0.00000   0.00010   0.00008   0.00018  -3.11529
   D65       -0.02191   0.00000   0.00014  -0.00001   0.00012  -0.02178
   D66        1.11026   0.00001   0.00007   0.00012   0.00019   1.11045
   D67       -2.07936   0.00000   0.00010   0.00003   0.00013  -2.07923
   D68        2.95332   0.00000   0.00001  -0.00009  -0.00008   2.95325
   D69       -0.13702   0.00000  -0.00003   0.00001  -0.00001  -0.13703
   D70       -2.97913   0.00000  -0.00013   0.00014   0.00002  -2.97912
   D71        0.11479   0.00000  -0.00009   0.00005  -0.00004   0.11475
   D72        0.06166   0.00000   0.00013  -0.00012   0.00002   0.06168
   D73       -0.07883   0.00000   0.00012  -0.00009   0.00002  -0.07880
   D74        2.26007  -0.00001  -0.00019  -0.00009  -0.00028   2.25980
   D75       -1.04024   0.00000   0.00012   0.00006   0.00018  -1.04006
   D76        1.08005   0.00000   0.00012   0.00004   0.00015   1.08020
   D77        3.10197   0.00000   0.00012   0.00006   0.00017   3.10214
   D78       -3.13103   0.00000   0.00012   0.00008   0.00021  -3.13082
   D79       -1.01074   0.00000   0.00012   0.00006   0.00018  -1.01055
   D80        1.01118   0.00000   0.00012   0.00008   0.00020   1.01138
   D81        1.06856   0.00000   0.00013   0.00007   0.00020   1.06875
   D82       -3.09434   0.00000   0.00012   0.00005   0.00017  -3.09417
   D83       -1.07243   0.00000   0.00013   0.00007   0.00019  -1.07223
   D84       -0.20700   0.00000   0.00033   0.00065   0.00097  -0.20603
   D85        2.91133   0.00000   0.00031   0.00055   0.00086   2.91219
   D86       -2.32633   0.00000   0.00033   0.00066   0.00100  -2.32533
   D87        0.79201   0.00000   0.00031   0.00057   0.00088   0.79289
   D88        1.92969   0.00000   0.00032   0.00067   0.00099   1.93068
   D89       -1.23516   0.00000   0.00031   0.00057   0.00088  -1.23428
   D90        3.11718   0.00000   0.00003  -0.00010  -0.00007   3.11711
   D91        0.01365   0.00000  -0.00003  -0.00008  -0.00010   0.01355
   D92       -0.00415   0.00000   0.00005  -0.00002   0.00003  -0.00412
   D93       -3.10767   0.00000  -0.00001   0.00001   0.00000  -3.10767
   D94       -3.11581   0.00000   0.00000   0.00014   0.00014  -3.11567
   D95       -0.01144   0.00000   0.00009   0.00003   0.00012  -0.01132
   D96        0.00814   0.00000  -0.00002   0.00007   0.00005   0.00819
   D97        3.11251   0.00000   0.00008  -0.00005   0.00003   3.11254
   D98       -0.00135   0.00000  -0.00006  -0.00004  -0.00011  -0.00145
   D99       -2.90906   0.00000   0.00050   0.00016   0.00067  -2.90839
   D100       3.10545   0.00000  -0.00001  -0.00006  -0.00007   3.10537
   D101       0.19774   0.00000   0.00056   0.00014   0.00070   0.19843
   D102      -0.00937   0.00000  -0.00002  -0.00010  -0.00012  -0.00949
   D103       3.07626   0.00000   0.00009  -0.00021  -0.00012   3.07614
   D104      -3.11376   0.00000  -0.00012   0.00002  -0.00010  -3.11386
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   D107       2.91078   0.00000  -0.00058  -0.00016  -0.00074   2.91004
   D108      -3.07988   0.00000  -0.00005   0.00019   0.00014  -3.07974
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   D110      -0.44372  -0.00001  -0.00040  -0.00016  -0.00056  -0.44428
   D111      -2.09223   0.00001  -0.00036  -0.00021  -0.00057  -2.09280
   D112       1.26180  -0.00001  -0.00048  -0.00017  -0.00064   1.26116
   D113       2.83174   0.00000  -0.00047  -0.00016  -0.00062   2.83112
   D114       2.97572  -0.00001   0.00030   0.00010   0.00040   2.97612
   D115       1.32721   0.00001   0.00034   0.00006   0.00039   1.32760
   D116      -1.60195   0.00000   0.00022   0.00010   0.00032  -1.60163
   D117      -0.03201   0.00000   0.00023   0.00011   0.00034  -0.03167
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   D119       3.09291   0.00000  -0.00010  -0.00006  -0.00016   3.09275
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   D121       1.04617   0.00000  -0.00011  -0.00006  -0.00017   1.04600
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   D123      -3.10559   0.00000  -0.00007  -0.00005  -0.00013  -3.10571
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   D126      -1.01384   0.00000  -0.00010  -0.00007  -0.00016  -1.01400
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   D138       0.01080   0.00000  -0.00015  -0.00009  -0.00024   0.01055
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   D144      -0.08001   0.00000  -0.00005  -0.00002  -0.00008  -0.08009
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   D147       3.13452   0.00000  -0.00003   0.00005   0.00002   3.13453
   D148       0.00008   0.00000   0.00005   0.00000   0.00005   0.00013
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   D169       2.63218   0.00001  -0.00025  -0.00006  -0.00031   2.63186
   D170       1.33961   0.00000  -0.00013   0.00016   0.00003   1.33964
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   D178       0.90071   0.00000  -0.00009  -0.00006  -0.00015   0.90056
   D179       3.02805   0.00000  -0.00006  -0.00006  -0.00012   3.02793
   D180       1.98305   0.00000  -0.00010  -0.00008  -0.00018   1.98287
   D181      -2.25871   0.00000  -0.00010  -0.00008  -0.00018  -2.25889
   D182      -0.13136   0.00000  -0.00008  -0.00008  -0.00016  -0.13152
   D183       3.09739   0.00000  -0.00013   0.00021   0.00008   3.09747
   D184       1.38179   0.00001   0.00001   0.00017   0.00017   1.38196
   D185      -1.63228   0.00000  -0.00006   0.00020   0.00014  -1.63215
   D186      -0.17288   0.00000  -0.00006   0.00020   0.00014  -0.17273
   D187      -1.69165  -0.00001  -0.00025  -0.00033  -0.00058  -1.69223
   D188       0.34598   0.00000  -0.00023  -0.00032  -0.00055   0.34543
   D189       2.41296   0.00000  -0.00023  -0.00033  -0.00056   2.41240
   D190       1.45884  -0.00001  -0.00057  -0.00026  -0.00083   1.45801
   D191      -2.78671   0.00000  -0.00055  -0.00025  -0.00080  -2.78751
   D192      -0.71973   0.00000  -0.00055  -0.00026  -0.00081  -0.72054
   D193       0.80073   0.00000   0.00004   0.00045   0.00050   0.80123
   D194      -2.37385   0.00000   0.00020   0.00026   0.00046  -2.37339
   D195      -1.26769   0.00000   0.00006   0.00049   0.00054  -1.26715
   D196       1.84091   0.00000   0.00021   0.00030   0.00051   1.84142
   D197       2.96397   0.00000   0.00005   0.00045   0.00049   2.96446
   D198      -0.21061   0.00000   0.00020   0.00026   0.00046  -0.21015
   D199       1.24474  -0.00001   0.00024   0.00004   0.00028   1.24502
   D200      -1.86169  -0.00001   0.00007   0.00024   0.00031  -1.86138
   D201      -0.00930   0.00000  -0.00016   0.00004  -0.00012  -0.00942
   D202      -2.98117   0.00000  -0.00017   0.00001  -0.00016  -2.98132
   D203       3.09855   0.00000   0.00000  -0.00015  -0.00016   3.09839
   D204       0.12668   0.00000  -0.00001  -0.00018  -0.00019   0.12649
   D205       2.01225   0.00001  -0.00008  -0.00013  -0.00021   2.01204
   D206      -2.66972  -0.00001  -0.00009  -0.00014  -0.00023  -2.66995
   D207       0.32670   0.00000   0.00002  -0.00011  -0.00009   0.32661
   D208      -1.26983   0.00000  -0.00001  -0.00013  -0.00014  -1.26998
   D209      -2.28155   0.00000   0.00069   0.00058   0.00127  -2.28028
   D210      -0.19299   0.00000   0.00069   0.00056   0.00125  -0.19174
   D211       1.88457   0.00000   0.00069   0.00054   0.00123   1.88581
   D212       1.02802   0.00000   0.00068   0.00054   0.00123   1.02925
   D213       3.11658   0.00000   0.00068   0.00053   0.00121   3.11779
   D214      -1.08904   0.00000   0.00069   0.00051   0.00119  -1.08785
         Item               Value     Threshold  Converged?
 Maximum Force            0.000053     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.005433     0.001800     NO 
 RMS     Displacement     0.001204     0.001200     NO 
 Predicted change in Energy=-9.136487D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.564733   -3.121135   -2.586017
      2          6           0       -3.837199   -1.891815   -3.194634
      3          6           0       -2.475161   -1.647344   -2.606041
      4          6           0       -1.975603   -0.633492   -1.800754
      5          7           0       -1.397582   -2.528799   -2.786153
      6          6           0       -0.309935   -2.037335   -2.103675
      7          7           0       -0.628817   -0.888467   -1.491450
      8          6           0       -5.356767   -0.393545    0.173578
      9          6           0       -5.860902    0.865549    0.911942
     10          6           0       -5.112515    2.156519    0.488532
     11          6           0       -3.626191    2.032961    0.779796
     12          8           0       -3.176629    1.770084    1.928335
     13          8           0       -2.813009    2.167953   -0.297354
     14          6           0       -2.481326   -2.870310    4.087951
     15          6           0       -1.078253   -2.474376    4.598311
     16          6           0       -0.257963   -1.732587    3.574608
     17          6           0       -0.420560   -1.516391    2.215235
     18          7           0        0.925746   -1.049234    3.904753
     19          6           0        1.430214   -0.446208    2.778626
     20          7           0        0.632743   -0.719334    1.736098
     21          6           0        4.158838   -4.729436   -0.478286
     22          6           0        4.798221   -3.510714   -1.175721
     23          6           0        3.903417   -2.301122   -1.155223
     24          6           0        2.782529   -1.984560   -0.403128
     25          7           0        4.102546   -1.186364   -1.987352
     26          6           0        3.125004   -0.256566   -1.731511
     27          7           0        2.313009   -0.718072   -0.774001
     28          1           0       -5.556846   -3.237333   -3.037983
     29          1           0       -4.692628   -3.000465   -1.504545
     30          1           0       -4.008494   -4.051768   -2.762047
     31          1           0       -4.442613   -0.994387   -3.028111
     32          1           0       -3.760615   -2.016621   -4.285036
     33          1           0       -2.484759    0.244517   -1.435829
     34          1           0       -1.419736   -3.381761   -3.329996
     35          1           0        0.651781   -2.522167   -2.078338
     36          1           0       -4.301467   -0.590218    0.401326
     37          1           0       -5.458185   -0.276778   -0.914362
     38          1           0       -5.936745   -1.276255    0.473615
     39          1           0       -6.933350    1.003839    0.717855
     40          1           0       -5.739763    0.730776    1.994059
     41          1           0       -5.254188    2.361305   -0.577757
     42          1           0       -5.508651    3.006530    1.060015
     43          1           0       -3.057784   -1.984499    3.796752
     44          1           0       -3.034190   -3.394976    4.875023
     45          1           0       -2.415506   -3.541014    3.221843
     46          1           0       -1.189468   -1.843887    5.493114
     47          1           0       -0.540254   -3.379106    4.920190
     48          1           0       -1.218807   -1.843037    1.570104
     49          1           0        1.324635   -0.982612    4.832751
     50          1           0        2.298365    0.193993    2.738398
     51          1           0        3.950825   -4.519545    0.578019
     52          1           0        3.218591   -5.016784   -0.964225
     53          1           0        4.837434   -5.588625   -0.517475
     54          1           0        5.038736   -3.772446   -2.216905
     55          1           0        5.754808   -3.274275   -0.686285
     56          1           0        2.296500   -2.557969    0.367645
     57          1           0        4.841599   -1.089136   -2.672285
     58          1           0        3.012999    0.695584   -2.221781
     59          8           0       -0.644062    1.463476    0.528416
     60          1           0       -0.913903    1.334066    1.463173
     61          1           0       -1.757592    1.892374   -0.009361
     62          6           0        3.651904    2.722802    0.985411
     63          8           0        3.027522    1.835169    1.626891
     64          7           0        3.000392    3.689110    0.252781
     65          6           0        1.543492    3.789170    0.191134
     66          6           0        0.938161    3.116114   -1.048858
     67          8           0        1.316773    1.950974   -1.409070
     68          7           0       -0.028064    3.804897   -1.695468
     69          1           0        1.122439    3.253034    1.048663
     70          1           0        1.245015    4.842536    0.255331
     71          1           0        3.553025    4.365063   -0.260331
     72          1           0       -0.301547    4.710013   -1.327049
     73          6           0       -0.854306    3.242099   -2.779051
     74          1           0       -0.865742    3.924387   -3.636113
     75          1           0       -0.421130    2.286621   -3.080463
     76          1           0       -1.874558    3.075624   -2.415806
     77          6           0        5.170439    2.802634    0.995806
     78          1           0        5.509204    3.044779    2.009910
     79          1           0        5.583431    1.821457    0.739653
     80          1           0        5.571026    3.552311    0.305129
     81         29           0        0.669266    0.220138   -0.115203
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974181      0.0703650      0.0644840
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5154.5931688191 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33946 LenP2D=  123250.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000481   -0.000019    0.000096 Ang=   0.06 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47957271     A.U. after   11 cycles
            NFock= 11  Conv=0.41D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33946 LenP2D=  123250.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000004610    0.000007918   -0.000001084
      3        6          -0.000013190   -0.000016322   -0.000010681
      4        6           0.000004329    0.000006598   -0.000003688
      5        7           0.000007468    0.000006295    0.000000625
      6        6          -0.000004128   -0.000006693    0.000012380
      7        7           0.000036056    0.000008034   -0.000009335
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004609   -0.000016245   -0.000002601
     10        6          -0.000019269    0.000028260   -0.000000823
     11        6           0.000017038   -0.000014294    0.000017047
     12        8           0.000007762    0.000008759   -0.000012048
     13        8          -0.000023717    0.000000503   -0.000011541
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000309    0.000002486   -0.000001707
     16        6          -0.000018675    0.000002540    0.000025877
     17        6           0.000000399    0.000004929   -0.000015600
     18        7           0.000011501    0.000000443   -0.000009292
     19        6           0.000009114    0.000007910    0.000016868
     20        7          -0.000003520   -0.000007584   -0.000002998
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000000146    0.000000114    0.000002868
     23        6          -0.000014173    0.000008994   -0.000007522
     24        6           0.000004968    0.000004089   -0.000009141
     25        7           0.000012704    0.000006156    0.000010371
     26        6          -0.000023364    0.000000233   -0.000006658
     27        7           0.000010375    0.000000101    0.000013839
     28        1           0.000000037   -0.000002985   -0.000000282
     29        1          -0.000000037    0.000000971    0.000001903
     30        1           0.000001012   -0.000003438   -0.000002744
     31        1           0.000000008   -0.000001018    0.000003333
     32        1           0.000002345    0.000001573    0.000002677
     33        1          -0.000002284   -0.000003702    0.000004337
     34        1          -0.000001175    0.000000296    0.000000603
     35        1          -0.000002572    0.000001495   -0.000000368
     36        1           0.000000961    0.000000749   -0.000001276
     37        1          -0.000000131    0.000000101    0.000001403
     38        1           0.000001157    0.000000872    0.000001067
     39        1          -0.000000407    0.000001854   -0.000000800
     40        1          -0.000001417    0.000002399    0.000000811
     41        1           0.000001477   -0.000003911    0.000000958
     42        1           0.000002869   -0.000006974    0.000000724
     43        1          -0.000002226   -0.000000582    0.000000452
     44        1          -0.000001476   -0.000000418   -0.000001029
     45        1          -0.000001686   -0.000001212   -0.000000071
     46        1          -0.000000924   -0.000002360   -0.000001088
     47        1           0.000001822   -0.000000886   -0.000001247
     48        1          -0.000000025   -0.000000096    0.000001729
     49        1          -0.000002240   -0.000001618   -0.000000929
     50        1          -0.000004062   -0.000003884   -0.000005611
     51        1          -0.000001211    0.000000470   -0.000000050
     52        1          -0.000001566    0.000001763   -0.000000464
     53        1           0.000000418   -0.000000474    0.000000418
     54        1          -0.000002189   -0.000000037    0.000001044
     55        1           0.000001550   -0.000002852   -0.000000938
     56        1          -0.000001970    0.000000236    0.000005841
     57        1           0.000000021   -0.000003022   -0.000002210
     58        1           0.000004213   -0.000001224   -0.000001013
     59        8           0.000028285   -0.000006980    0.000022772
     60        1          -0.000028171   -0.000002124   -0.000006105
     61        1           0.000022520    0.000013892   -0.000003676
     62        6          -0.000016599   -0.000029240    0.000013428
     63        8           0.000015765    0.000022897   -0.000025130
     64        7           0.000006636    0.000019470    0.000011065
     65        6          -0.000002579    0.000007531    0.000001164
     66        6          -0.000012020   -0.000027207    0.000005775
     67        8          -0.000009381    0.000030821   -0.000001600
     68        7           0.000017392    0.000002084   -0.000015932
     69        1           0.000002164   -0.000000267   -0.000000552
     70        1          -0.000001575   -0.000000647   -0.000001916
     71        1           0.000000674   -0.000001783   -0.000005547
     72        1          -0.000001790    0.000000159    0.000001502
     73        6          -0.000006905    0.000002004    0.000013657
     74        1           0.000001297    0.000000071   -0.000000351
     75        1          -0.000000599    0.000001623   -0.000003109
     76        1           0.000000645    0.000001996   -0.000001257
     77        6           0.000003352    0.000004551   -0.000001006
     78        1          -0.000001359   -0.000000376   -0.000000504
     79        1          -0.000001405   -0.000000873    0.000000742
     80        1           0.000001310   -0.000000002    0.000000399
     81       29          -0.000027971   -0.000054030   -0.000003514
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000054030 RMS     0.000009651

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000026265 RMS     0.000004631
 Search for a local minimum.
 Step number  38 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38
 DE=  4.71D-07 DEPred=-9.14D-08 R=-5.16D+00
 Trust test=-5.16D+00 RLast= 8.08D-03 DXMaxT set to 2.25D-01
 ITU= -1 -1 -1  0  0  0  1  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00057   0.00149   0.00205   0.00230   0.00231
     Eigenvalues ---    0.00232   0.00233   0.00331   0.00376   0.00457
     Eigenvalues ---    0.00479   0.00530   0.00550   0.00601   0.00724
     Eigenvalues ---    0.00773   0.00863   0.00960   0.01227   0.01299
     Eigenvalues ---    0.01323   0.01381   0.01433   0.01466   0.01555
     Eigenvalues ---    0.01647   0.01690   0.01720   0.01794   0.01825
     Eigenvalues ---    0.01846   0.01882   0.02029   0.02053   0.02099
     Eigenvalues ---    0.02200   0.02237   0.02276   0.02312   0.02328
     Eigenvalues ---    0.02451   0.02579   0.02692   0.02737   0.03342
     Eigenvalues ---    0.03583   0.03674   0.03837   0.03969   0.04031
     Eigenvalues ---    0.04084   0.04104   0.04290   0.04531   0.04590
     Eigenvalues ---    0.04727   0.04774   0.05026   0.05285   0.05309
     Eigenvalues ---    0.05370   0.05376   0.05398   0.05401   0.05421
     Eigenvalues ---    0.05433   0.05487   0.05512   0.05517   0.05544
     Eigenvalues ---    0.05593   0.05829   0.06347   0.06630   0.06870
     Eigenvalues ---    0.07036   0.07076   0.07403   0.07479   0.07625
     Eigenvalues ---    0.08052   0.08207   0.08393   0.08958   0.09133
     Eigenvalues ---    0.09352   0.09431   0.09486   0.09576   0.10068
     Eigenvalues ---    0.10284   0.10666   0.11834   0.12196   0.12523
     Eigenvalues ---    0.12861   0.12958   0.13006   0.13358   0.13829
     Eigenvalues ---    0.14227   0.14773   0.15626   0.15850   0.15920
     Eigenvalues ---    0.15981   0.15988   0.15989   0.15993   0.15997
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16006   0.16010   0.16014   0.16016
     Eigenvalues ---    0.16027   0.16042   0.16043   0.16066   0.16082
     Eigenvalues ---    0.16165   0.16324   0.18424   0.19377   0.20308
     Eigenvalues ---    0.21096   0.21296   0.21875   0.22083   0.22171
     Eigenvalues ---    0.22507   0.22795   0.23047   0.23134   0.23503
     Eigenvalues ---    0.23638   0.23983   0.24365   0.24532   0.24874
     Eigenvalues ---    0.25004   0.25119   0.25285   0.25541   0.27339
     Eigenvalues ---    0.27844   0.28087   0.28134   0.28155   0.28223
     Eigenvalues ---    0.29395   0.30499   0.31230   0.31450   0.31682
     Eigenvalues ---    0.31901   0.33596   0.33631   0.33644   0.33690
     Eigenvalues ---    0.33699   0.33754   0.33764   0.33774   0.33808
     Eigenvalues ---    0.33860   0.33979   0.33981   0.34025   0.34043
     Eigenvalues ---    0.34045   0.34061   0.34086   0.34094   0.34102
     Eigenvalues ---    0.34124   0.34165   0.34173   0.34178   0.34186
     Eigenvalues ---    0.34230   0.34239   0.34261   0.34287   0.34292
     Eigenvalues ---    0.34603   0.35123   0.35223   0.35998   0.36306
     Eigenvalues ---    0.36313   0.36334   0.36354   0.36369   0.39191
     Eigenvalues ---    0.39350   0.39714   0.42401   0.42513   0.42689
     Eigenvalues ---    0.45129   0.45160   0.45358   0.45493   0.45596
     Eigenvalues ---    0.45608   0.45701   0.46052   0.48789   0.48809
     Eigenvalues ---    0.49009   0.49169   0.49304   0.54837   0.54940
     Eigenvalues ---    0.55098   0.55607   0.55737   0.71265   0.71833
     Eigenvalues ---    0.746771000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-2.44651628D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.56631   -0.36945   -0.36925    0.03089    0.14149
 Iteration  1 RMS(Cart)=  0.00088747 RMS(Int)=  0.00000023
 Iteration  2 RMS(Cart)=  0.00000040 RMS(Int)=  0.00000006
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00000   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977   0.00000   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00000   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00000   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00000   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473  -0.00001   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00000   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533  -0.00001   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00001   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93422   0.00000   0.00002   0.00000   0.00001   2.93424
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
    R4        2.07566   0.00000  -0.00001   0.00000  -0.00001   2.07565
    R5        2.84173   0.00000   0.00001   0.00000   0.00000   2.84174
    R6        2.06978   0.00000   0.00000   0.00000   0.00000   2.06977
    R7        2.07906   0.00000   0.00000   0.00000   0.00001   2.07906
    R8        2.62253   0.00000   0.00001  -0.00001   0.00001   2.62254
    R9        2.65275   0.00001   0.00000   0.00001   0.00001   2.65275
   R10        2.65539   0.00000   0.00001   0.00001   0.00001   2.65541
   R11        2.03820   0.00000   0.00000   0.00000   0.00000   2.03820
   R12        2.59814   0.00000  -0.00001  -0.00001  -0.00002   2.59813
   R13        1.91208   0.00000   0.00000   0.00000   0.00000   1.91208
   R14        2.53280   0.00000   0.00000   0.00000   0.00000   2.53280
   R15        2.03582   0.00000   0.00000   0.00000  -0.00001   2.03582
   R16        4.14367  -0.00002  -0.00002  -0.00029  -0.00031   4.14336
   R17        2.91817   0.00000   0.00000   0.00000   0.00000   2.91817
   R18        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
   R19        2.07658   0.00000   0.00000   0.00000   0.00000   2.07658
   R20        2.07489   0.00000   0.00000   0.00000   0.00000   2.07489
   R21        2.93119  -0.00001  -0.00001  -0.00002  -0.00003   2.93116
   R22        2.07607   0.00000   0.00000   0.00000   0.00000   2.07607
   R23        2.07338   0.00000   0.00000   0.00000   0.00000   2.07338
   R24        2.87167   0.00001   0.00001   0.00000   0.00002   2.87169
   R25        2.06921   0.00000   0.00000   0.00000   0.00000   2.06922
   R26        2.07529   0.00000   0.00000   0.00000   0.00000   2.07529
   R27        2.38312   0.00001  -0.00001   0.00002   0.00001   2.38313
   R28        2.56317  -0.00001   0.00000   0.00000  -0.00001   2.56316
   R29        4.44243  -0.00001   0.00014  -0.00132  -0.00118   4.44125
   R30        2.13195   0.00002   0.00005  -0.00005   0.00000   2.13195
   R31        2.91890   0.00000  -0.00001  -0.00001  -0.00002   2.91889
   R32        2.07161   0.00000   0.00000   0.00000   0.00001   2.07162
   R33        2.07045   0.00000   0.00000   0.00000   0.00000   2.07045
   R34        2.07381   0.00000   0.00000   0.00000   0.00000   2.07381
   R35        2.84785   0.00000   0.00000   0.00000   0.00000   2.84785
   R36        2.07918   0.00000   0.00000   0.00000   0.00001   2.07919
   R37        2.08006   0.00000   0.00000   0.00000   0.00000   2.08006
   R38        2.61921  -0.00001   0.00000  -0.00002  -0.00002   2.61919
   R39        2.65716   0.00001   0.00000   0.00002   0.00001   2.65717
   R40        2.65526   0.00001   0.00004   0.00001   0.00005   2.65531
   R41        2.03538   0.00000   0.00000   0.00000   0.00000   2.03538
   R42        2.59539   0.00000  -0.00001   0.00001   0.00000   2.59539
   R43        1.91295   0.00000   0.00000   0.00000   0.00000   1.91295
   R44        2.53352   0.00000   0.00001  -0.00001   0.00000   2.53352
   R45        2.03982   0.00000   0.00001   0.00000   0.00001   2.03983
   R46        3.92374   0.00000  -0.00007   0.00004  -0.00003   3.92372
   R47        2.91564   0.00000  -0.00001  -0.00001  -0.00002   2.91562
   R48        2.07277   0.00000   0.00000   0.00000   0.00000   2.07277
   R49        2.07248   0.00000   0.00000   0.00000   0.00000   2.07248
   R50        2.07029   0.00000   0.00000   0.00000   0.00000   2.07029
   R51        2.84352   0.00000  -0.00001   0.00000  -0.00002   2.84351
   R52        2.07906   0.00000   0.00001   0.00000   0.00001   2.07906
   R53        2.07914   0.00000   0.00000   0.00000   0.00000   2.07914
   R54        2.62001  -0.00001   0.00001  -0.00001   0.00000   2.62002
   R55        2.65557   0.00000  -0.00002   0.00001  -0.00001   2.65556
   R56        2.64696   0.00000  -0.00001   0.00001   0.00000   2.64695
   R57        2.03452   0.00000   0.00000   0.00000   0.00000   2.03452
   R58        2.59490   0.00001   0.00002   0.00000   0.00002   2.59492
   R59        1.91300   0.00000   0.00000   0.00000   0.00000   1.91300
   R60        2.52768  -0.00001   0.00000  -0.00001  -0.00001   2.52767
   R61        2.03486   0.00000   0.00000   0.00000   0.00000   2.03485
   R62        3.78707   0.00000   0.00011   0.00002   0.00013   3.78720
   R63        1.85475   0.00001   0.00002   0.00002   0.00004   1.85480
   R64        2.47338  -0.00001   0.00015   0.00004   0.00019   2.47357
   R65        3.62757  -0.00002  -0.00002  -0.00004  -0.00006   3.62751
   R66        2.38229   0.00001   0.00000   0.00000   0.00001   2.38229
   R67        2.60135  -0.00001  -0.00001   0.00000  -0.00001   2.60135
   R68        2.87364   0.00000   0.00000   0.00000   0.00000   2.87365
   R69        6.32553   0.00001   0.00242   0.00097   0.00339   6.32892
   R70        2.76209   0.00000  -0.00001   0.00001   0.00000   2.76209
   R71        1.91376   0.00000   0.00000   0.00000   0.00000   1.91376
   R72        2.90121   0.00000  -0.00001  -0.00001  -0.00002   2.90120
   R73        2.07016   0.00000   0.00000   0.00000  -0.00001   2.07015
   R74        2.07250   0.00000   0.00000   0.00000   0.00001   2.07250
   R75        2.41312   0.00001   0.00004  -0.00001   0.00003   2.41315
   R76        2.55366  -0.00001  -0.00004   0.00000  -0.00004   2.55363
   R77        4.26306  -0.00003  -0.00034  -0.00011  -0.00045   4.26261
   R78        1.91764   0.00000   0.00000   0.00000   0.00000   1.91764
   R79        2.78603   0.00001   0.00003   0.00000   0.00003   2.78606
   R80        2.07027   0.00000   0.00000   0.00000   0.00001   2.07027
   R81        2.06268   0.00000  -0.00001   0.00000   0.00000   2.06268
   R82        2.07059   0.00000  -0.00001   0.00000  -0.00001   2.07058
   R83        2.07165   0.00000   0.00000   0.00000   0.00000   2.07165
   R84        2.06913   0.00000   0.00000   0.00000   0.00000   2.06912
   R85        2.06968   0.00000   0.00000   0.00000   0.00000   2.06968
    A1        1.92444   0.00000  -0.00002   0.00000  -0.00003   1.92441
    A2        1.93305   0.00000   0.00001   0.00001   0.00002   1.93307
    A3        1.95056   0.00000  -0.00002   0.00000  -0.00002   1.95054
    A4        1.88908   0.00000   0.00001   0.00000   0.00000   1.88908
    A5        1.87799   0.00000   0.00002   0.00001   0.00003   1.87802
    A6        1.88663   0.00000   0.00000  -0.00001   0.00000   1.88663
    A7        1.98196   0.00001   0.00004  -0.00001   0.00004   1.98200
    A8        1.90722   0.00000   0.00000   0.00000   0.00000   1.90722
    A9        1.90846   0.00000  -0.00003   0.00001  -0.00002   1.90844
   A10        1.88382   0.00000   0.00002   0.00000   0.00003   1.88385
   A11        1.92125   0.00000  -0.00004   0.00000  -0.00004   1.92120
   A12        1.85679   0.00000   0.00000   0.00000   0.00000   1.85679
   A13        2.30761   0.00001   0.00006   0.00002   0.00008   2.30768
   A14        2.14477  -0.00001  -0.00005  -0.00002  -0.00007   2.14470
   A15        1.83057   0.00000   0.00000   0.00000   0.00000   1.83056
   A16        1.91790   0.00000   0.00000   0.00000   0.00000   1.91790
   A17        2.24095   0.00000   0.00000  -0.00002  -0.00002   2.24093
   A18        2.12432   0.00000   0.00000   0.00002   0.00002   2.12434
   A19        1.89559   0.00000   0.00001   0.00000   0.00001   1.89560
   A20        2.19135   0.00000  -0.00001   0.00000  -0.00001   2.19134
   A21        2.19624   0.00000   0.00000   0.00000   0.00000   2.19625
   A22        1.92296   0.00000   0.00000   0.00001   0.00000   1.92297
   A23        2.16157   0.00000   0.00000   0.00000   0.00000   2.16157
   A24        2.19865   0.00000   0.00000   0.00000   0.00000   2.19864
   A25        1.85774   0.00000   0.00000  -0.00001   0.00000   1.85774
   A26        2.23167  -0.00001   0.00000  -0.00007  -0.00007   2.23161
   A27        2.18857   0.00002  -0.00004   0.00006   0.00003   2.18859
   A28        1.93997   0.00000  -0.00001   0.00001   0.00000   1.93997
   A29        1.93544   0.00000   0.00000   0.00000   0.00000   1.93544
   A30        1.93092   0.00000   0.00002  -0.00001   0.00001   1.93093
   A31        1.88944   0.00000   0.00000   0.00000   0.00000   1.88944
   A32        1.88302   0.00000  -0.00001   0.00000  -0.00001   1.88301
   A33        1.88306   0.00000  -0.00001   0.00000  -0.00001   1.88306
   A34        1.97205  -0.00001  -0.00004   0.00000  -0.00004   1.97201
   A35        1.91437   0.00000   0.00000   0.00000   0.00000   1.91437
   A36        1.91280   0.00000   0.00000   0.00000   0.00000   1.91280
   A37        1.89442   0.00000   0.00001   0.00000   0.00001   1.89443
   A38        1.89461   0.00000   0.00002   0.00000   0.00002   1.89464
   A39        1.87285   0.00000   0.00000  -0.00001   0.00000   1.87285
   A40        1.93042   0.00000  -0.00002   0.00000  -0.00001   1.93040
   A41        1.93804   0.00000   0.00001   0.00000   0.00001   1.93805
   A42        1.90509   0.00001   0.00005   0.00001   0.00006   1.90515
   A43        1.90541   0.00000  -0.00002  -0.00001  -0.00003   1.90538
   A44        1.89231   0.00000  -0.00001   0.00001   0.00000   1.89231
   A45        1.89159   0.00000  -0.00002   0.00000  -0.00002   1.89157
   A46        2.14145  -0.00001   0.00000   0.00000   0.00000   2.14145
   A47        2.01096   0.00000  -0.00002   0.00002   0.00000   2.01096
   A48        2.12973   0.00000   0.00001  -0.00001   0.00000   2.12974
   A49        1.77376  -0.00001   0.00002   0.00006   0.00008   1.77385
   A50        1.91116   0.00001  -0.00002  -0.00001  -0.00002   1.91113
   A51        1.93724   0.00000   0.00000  -0.00001   0.00000   1.93724
   A52        1.92171   0.00000  -0.00001   0.00000   0.00000   1.92171
   A53        1.94223   0.00000   0.00001   0.00000   0.00001   1.94224
   A54        1.88854   0.00000  -0.00001  -0.00001  -0.00002   1.88852
   A55        1.89203   0.00000   0.00000   0.00000   0.00000   1.89204
   A56        1.88027   0.00000   0.00000   0.00001   0.00001   1.88028
   A57        1.97813   0.00000   0.00002   0.00001   0.00003   1.97816
   A58        1.90052   0.00000   0.00000  -0.00001  -0.00001   1.90051
   A59        1.90701   0.00000   0.00001   0.00001   0.00002   1.90702
   A60        1.90223   0.00000  -0.00001  -0.00002  -0.00003   1.90221
   A61        1.91471   0.00000  -0.00002   0.00001  -0.00001   1.91470
   A62        1.85729   0.00000   0.00000   0.00000   0.00001   1.85730
   A63        2.31740   0.00001   0.00002   0.00003   0.00005   2.31745
   A64        2.13879  -0.00001  -0.00002  -0.00002  -0.00004   2.13875
   A65        1.82681   0.00000   0.00000  -0.00001  -0.00001   1.82680
   A66        1.91238   0.00000   0.00000   0.00001   0.00001   1.91239
   A67        2.24860   0.00000   0.00001  -0.00001   0.00000   2.24860
   A68        2.12158   0.00000   0.00000   0.00001   0.00000   2.12158
   A69        1.90718   0.00000   0.00001   0.00001   0.00002   1.90720
   A70        2.18824   0.00000   0.00001   0.00000   0.00000   2.18824
   A71        2.18711   0.00000  -0.00002   0.00000  -0.00002   2.18710
   A72        1.90675   0.00000   0.00000  -0.00001   0.00000   1.90674
   A73        2.19738   0.00000  -0.00004  -0.00001  -0.00005   2.19733
   A74        2.17760   0.00000   0.00003   0.00001   0.00004   2.17765
   A75        1.87161   0.00000  -0.00001   0.00000  -0.00001   1.87160
   A76        2.18204   0.00000  -0.00017  -0.00003  -0.00020   2.18184
   A77        2.20271   0.00000   0.00010   0.00004   0.00014   2.20285
   A78        1.94202   0.00000   0.00001   0.00000   0.00002   1.94204
   A79        1.94116   0.00000   0.00000   0.00001   0.00001   1.94117
   A80        1.92476   0.00000  -0.00001   0.00000  -0.00001   1.92475
   A81        1.89047   0.00000   0.00000  -0.00001  -0.00001   1.89046
   A82        1.87757   0.00000   0.00001   0.00000   0.00001   1.87758
   A83        1.88568   0.00000  -0.00001  -0.00001  -0.00002   1.88567
   A84        1.96316   0.00001   0.00001   0.00001   0.00002   1.96318
   A85        1.90760   0.00000  -0.00001   0.00000  -0.00001   1.90758
   A86        1.90600   0.00000   0.00000   0.00000   0.00001   1.90601
   A87        1.91148   0.00000  -0.00001  -0.00001  -0.00002   1.91146
   A88        1.91581   0.00000   0.00001  -0.00001   0.00000   1.91582
   A89        1.85672   0.00000   0.00000   0.00000   0.00000   1.85672
   A90        2.30728   0.00001   0.00000   0.00003   0.00003   2.30731
   A91        2.14760  -0.00001   0.00000  -0.00003  -0.00004   2.14756
   A92        1.82829   0.00000   0.00001   0.00000   0.00001   1.82829
   A93        1.91114   0.00000  -0.00001   0.00000  -0.00001   1.91113
   A94        2.25457   0.00000  -0.00001   0.00000   0.00000   2.25456
   A95        2.11741   0.00000   0.00002   0.00000   0.00001   2.11742
   A96        1.90280   0.00000   0.00000  -0.00001  -0.00001   1.90280
   A97        2.18988   0.00000   0.00002   0.00001   0.00002   2.18990
   A98        2.19045   0.00000  -0.00002   0.00000  -0.00002   2.19043
   A99        1.90912   0.00000  -0.00001   0.00001  -0.00001   1.90911
   A100       2.19933   0.00000  -0.00001  -0.00001  -0.00002   2.19931
   A101       2.17471   0.00000   0.00002   0.00000   0.00003   2.17474
   A102       1.87341   0.00001   0.00001   0.00000   0.00001   1.87342
   A103       2.22837   0.00000   0.00006  -0.00001   0.00005   2.22842
   A104       2.17939   0.00000  -0.00007   0.00000  -0.00007   2.17932
   A105       1.77278  -0.00001  -0.00002  -0.00020  -0.00022   1.77256
   A106       2.00646   0.00000  -0.00018   0.00015  -0.00003   2.00643
   A107       2.28702   0.00001   0.00016   0.00002   0.00018   2.28720
   A108       2.01376   0.00001  -0.00002   0.00045   0.00043   2.01419
   A109       2.13018   0.00001   0.00002   0.00001   0.00003   2.13021
   A110       2.12713  -0.00001  -0.00003  -0.00001  -0.00004   2.12709
   A111       2.02573   0.00000   0.00001   0.00000   0.00001   2.02574
   A112       2.00847  -0.00002  -0.00050  -0.00014  -0.00064   2.00783
   A113       2.14391   0.00001   0.00002   0.00000   0.00001   2.14393
   A114       2.07136   0.00000  -0.00002   0.00000  -0.00002   2.07134
   A115       2.06788   0.00000   0.00000   0.00001   0.00001   2.06789
   A116       1.97911   0.00000  -0.00002   0.00001   0.00000   1.97911
   A117       1.89293   0.00000  -0.00005  -0.00001  -0.00006   1.89287
   A118       1.91193   0.00000   0.00002   0.00002   0.00004   1.91197
   A119       1.84018   0.00000   0.00006  -0.00003   0.00003   1.84021
   A120       1.94018   0.00000  -0.00002   0.00001   0.00000   1.94018
   A121       1.89614   0.00000   0.00000   0.00000   0.00000   1.89614
   A122       2.10707  -0.00001  -0.00003  -0.00002  -0.00005   2.10702
   A123       2.03190   0.00001   0.00004   0.00002   0.00005   2.03195
   A124       2.14372   0.00000  -0.00001   0.00000   0.00000   2.14371
   A125       2.04111   0.00001  -0.00002   0.00004   0.00003   2.04114
   A126       2.06417   0.00001   0.00002   0.00000   0.00002   2.06420
   A127       2.16256  -0.00001   0.00000  -0.00002  -0.00003   2.16253
   A128       2.04462   0.00000  -0.00002   0.00001  -0.00001   2.04461
   A129       1.92101   0.00000   0.00001   0.00004   0.00005   1.92106
   A130       1.89094   0.00000  -0.00002  -0.00001  -0.00004   1.89091
   A131       1.91365   0.00000  -0.00002  -0.00002  -0.00004   1.91361
   A132       1.91057   0.00000   0.00000   0.00000   0.00000   1.91058
   A133       1.92224   0.00000   0.00002   0.00001   0.00003   1.92227
   A134       1.90506   0.00000   0.00001  -0.00002  -0.00001   1.90505
   A135       1.90340   0.00000  -0.00002  -0.00001  -0.00002   1.90338
   A136       1.90499   0.00000  -0.00001   0.00000  -0.00001   1.90499
   A137       1.97890   0.00000   0.00001   0.00000   0.00002   1.97891
   A138       1.87317   0.00000   0.00001   0.00000   0.00001   1.87318
   A139       1.89562   0.00000  -0.00001   0.00001   0.00000   1.89562
   A140       1.90487   0.00000   0.00001   0.00000   0.00000   1.90487
   A141       1.89699   0.00000   0.00029   0.00011   0.00040   1.89739
   A142       1.61335  -0.00001  -0.00011  -0.00003  -0.00014   1.61321
   A143       1.70407   0.00001  -0.00002   0.00009   0.00007   1.70415
   A144       1.76995   0.00000   0.00006   0.00004   0.00010   1.77006
   A145       1.66665   0.00000  -0.00014   0.00000  -0.00014   1.66651
   A146       1.55288   0.00000   0.00009  -0.00003   0.00006   1.55294
   A147       1.33529   0.00000  -0.00025  -0.00010  -0.00035   1.33494
   A148       1.38890   0.00000   0.00006  -0.00011  -0.00005   1.38886
   A149       1.50598   0.00001  -0.00001   0.00003   0.00002   1.50599
   A150       1.56580   0.00000   0.00005   0.00006   0.00011   1.56591
   A151       1.46231   0.00000   0.00006  -0.00005   0.00000   1.46232
   A152       1.29335   0.00001  -0.00012  -0.00003  -0.00015   1.29320
   A153       3.15244   0.00000  -0.00008   0.00012   0.00004   3.15248
   A154       3.23228  -0.00001   0.00004   0.00001   0.00005   3.23233
   A155       3.66694  -0.00001   0.00035   0.00015   0.00050   3.66745
   A156       3.31743  -0.00001  -0.00012   0.00005  -0.00007   3.31736
   A157       3.33866   0.00001  -0.00001   0.00025   0.00025   3.33891
   A158       3.00778  -0.00001  -0.00006  -0.00015  -0.00021   3.00757
   A159       3.08338   0.00001   0.00019  -0.00002   0.00017   3.08356
   A160       3.28365  -0.00001  -0.00003   0.00001  -0.00002   3.28363
    D1        3.12205   0.00000   0.00013   0.00009   0.00022   3.12227
    D2        1.01796   0.00000   0.00007   0.00009   0.00016   1.01812
    D3       -1.00792   0.00000   0.00009   0.00008   0.00017  -1.00775
    D4        1.03153   0.00000   0.00013   0.00009   0.00022   1.03175
    D5       -1.07255   0.00000   0.00007   0.00009   0.00016  -1.07239
    D6       -3.09844   0.00000   0.00009   0.00008   0.00017  -3.09827
    D7       -1.07318   0.00000   0.00013   0.00009   0.00022  -1.07296
    D8        3.10591   0.00000   0.00007   0.00009   0.00016   3.10608
    D9        1.08003   0.00000   0.00009   0.00008   0.00018   1.08020
   D10       -1.94959   0.00000   0.00004   0.00013   0.00017  -1.94942
   D11        1.16455   0.00000   0.00016   0.00004   0.00021   1.16475
   D12        0.16764   0.00000   0.00009   0.00013   0.00022   0.16786
   D13       -3.00140   0.00000   0.00021   0.00004   0.00025  -3.00115
   D14        2.18739   0.00000   0.00008   0.00013   0.00021   2.18760
   D15       -0.98165   0.00000   0.00020   0.00004   0.00024  -0.98141
   D16        3.11442   0.00000   0.00006   0.00000   0.00006   3.11448
   D17       -0.03208   0.00000   0.00004  -0.00006  -0.00002  -0.03209
   D18       -0.00332   0.00000  -0.00004   0.00008   0.00004  -0.00329
   D19        3.13337   0.00000  -0.00006   0.00002  -0.00004   3.13332
   D20       -3.11974   0.00000  -0.00006  -0.00003  -0.00009  -3.11983
   D21        0.02428   0.00000  -0.00004   0.00002  -0.00003   0.02425
   D22        0.00082   0.00000   0.00003  -0.00010  -0.00006   0.00076
   D23       -3.13835   0.00000   0.00005  -0.00005   0.00000  -3.13835
   D24        0.00464   0.00000   0.00003  -0.00003   0.00000   0.00464
   D25       -3.03116   0.00000   0.00034   0.00011   0.00045  -3.03071
   D26       -3.13244   0.00000   0.00005   0.00002   0.00008  -3.13236
   D27        0.11495   0.00000   0.00036   0.00016   0.00052   0.11547
   D28        0.00209   0.00000  -0.00002   0.00008   0.00007   0.00216
   D29       -3.13905   0.00000  -0.00006   0.00001  -0.00005  -3.13910
   D30        3.14125   0.00000  -0.00003   0.00004   0.00001   3.14126
   D31        0.00011   0.00000  -0.00008  -0.00004  -0.00011   0.00000
   D32       -0.00407   0.00000  -0.00001  -0.00003  -0.00004  -0.00411
   D33        3.03507  -0.00001  -0.00030  -0.00018  -0.00048   3.03459
   D34        3.13705   0.00000   0.00004   0.00004   0.00008   3.13713
   D35       -0.10699   0.00000  -0.00026  -0.00010  -0.00036  -0.10734
   D36        1.65757   0.00001  -0.00041  -0.00005  -0.00046   1.65711
   D37       -2.93903   0.00000  -0.00057  -0.00005  -0.00063  -2.93965
   D38        0.06050   0.00000  -0.00054  -0.00006  -0.00061   0.05990
   D39       -1.42581   0.00000  -0.00061  -0.00003  -0.00064  -1.42645
   D40       -1.35945   0.00001  -0.00005   0.00012   0.00006  -1.35939
   D41        0.32714   0.00000  -0.00021   0.00011  -0.00010   0.32703
   D42       -2.95652   0.00000  -0.00018   0.00010  -0.00008  -2.95660
   D43        1.84035   0.00000  -0.00025   0.00014  -0.00011   1.84024
   D44        1.08732   0.00000  -0.00004   0.00004   0.00000   1.08731
   D45       -3.07978   0.00000  -0.00005   0.00004  -0.00001  -3.07978
   D46       -1.02791   0.00000  -0.00004   0.00003  -0.00001  -1.02791
   D47       -1.01545   0.00000  -0.00004   0.00003  -0.00001  -1.01546
   D48        1.10064   0.00000  -0.00005   0.00004  -0.00001   1.10063
   D49       -3.13067   0.00000  -0.00004   0.00003  -0.00001  -3.13069
   D50       -3.10421   0.00000  -0.00005   0.00004  -0.00001  -3.10422
   D51       -0.98811   0.00000  -0.00005   0.00004  -0.00001  -0.98813
   D52        1.06376   0.00000  -0.00005   0.00003  -0.00001   1.06374
   D53       -1.04644   0.00000   0.00001   0.00009   0.00009  -1.04634
   D54        1.07185   0.00000  -0.00002   0.00007   0.00005   1.07190
   D55       -3.12699   0.00000  -0.00001   0.00007   0.00007  -3.12693
   D56        3.10940   0.00000   0.00002   0.00008   0.00010   3.10950
   D57       -1.05549   0.00000  -0.00001   0.00006   0.00006  -1.05544
   D58        1.02885   0.00000   0.00001   0.00007   0.00007   1.02892
   D59        1.07905   0.00000   0.00000   0.00008   0.00009   1.07914
   D60       -3.08584   0.00000  -0.00003   0.00007   0.00004  -3.08580
   D61       -1.00150   0.00000  -0.00001   0.00007   0.00006  -1.00144
   D62       -0.97782   0.00000   0.00008  -0.00016  -0.00008  -0.97789
   D63        2.11569   0.00000   0.00002  -0.00011  -0.00009   2.11560
   D64       -3.11529   0.00000   0.00009  -0.00015  -0.00005  -3.11534
   D65       -0.02178   0.00000   0.00003  -0.00010  -0.00007  -0.02185
   D66        1.11045   0.00000   0.00013  -0.00015  -0.00002   1.11043
   D67       -2.07923   0.00000   0.00007  -0.00010  -0.00003  -2.07926
   D68        2.95325   0.00000  -0.00008   0.00010   0.00001   2.95326
   D69       -0.13703   0.00000  -0.00001   0.00004   0.00003  -0.13700
   D70       -2.97912   0.00000   0.00005  -0.00006  -0.00001  -2.97913
   D71        0.11475   0.00000  -0.00001  -0.00001  -0.00002   0.11472
   D72        0.06168   0.00000   0.00002  -0.00009  -0.00007   0.06161
   D73       -0.07880   0.00000   0.00001  -0.00004  -0.00003  -0.07884
   D74        2.25980  -0.00001  -0.00018  -0.00014  -0.00032   2.25948
   D75       -1.04006   0.00000   0.00009   0.00004   0.00013  -1.03993
   D76        1.08020   0.00000   0.00008   0.00002   0.00010   1.08030
   D77        3.10214   0.00000   0.00009   0.00002   0.00011   3.10225
   D78       -3.13082   0.00000   0.00011   0.00005   0.00016  -3.13066
   D79       -1.01055   0.00000   0.00010   0.00003   0.00013  -1.01042
   D80        1.01138   0.00000   0.00011   0.00003   0.00014   1.01152
   D81        1.06875   0.00000   0.00010   0.00004   0.00013   1.06889
   D82       -3.09417   0.00000   0.00009   0.00002   0.00011  -3.09406
   D83       -1.07223   0.00000   0.00010   0.00002   0.00012  -1.07212
   D84       -0.20603   0.00000   0.00029   0.00051   0.00080  -0.20523
   D85        2.91219   0.00000   0.00030   0.00042   0.00072   2.91291
   D86       -2.32533   0.00000   0.00029   0.00053   0.00082  -2.32451
   D87        0.79289   0.00000   0.00030   0.00043   0.00074   0.79363
   D88        1.93068   0.00000   0.00031   0.00053   0.00083   1.93152
   D89       -1.23428   0.00000   0.00032   0.00043   0.00075  -1.23353
   D90        3.11711   0.00000  -0.00001  -0.00002  -0.00003   3.11708
   D91        0.01355   0.00000  -0.00001  -0.00009  -0.00009   0.01346
   D92       -0.00412   0.00000  -0.00001   0.00006   0.00004  -0.00408
   D93       -3.10767   0.00000  -0.00002  -0.00001  -0.00002  -3.10770
   D94       -3.11567   0.00000   0.00001  -0.00003  -0.00002  -3.11569
   D95       -0.01132   0.00000  -0.00002   0.00004   0.00002  -0.01131
   D96        0.00819   0.00000   0.00002  -0.00010  -0.00008   0.00811
   D97        3.11254   0.00000  -0.00001  -0.00003  -0.00004   3.11249
   D98       -0.00145   0.00000   0.00001   0.00000   0.00001  -0.00144
   D99       -2.90839   0.00000   0.00033  -0.00008   0.00025  -2.90814
   D100       3.10537   0.00000   0.00001   0.00006   0.00007   3.10544
   D101       0.19843   0.00000   0.00033  -0.00002   0.00031   0.19874
   D102      -0.00949   0.00000  -0.00001   0.00010   0.00009  -0.00940
   D103       3.07614   0.00000  -0.00008   0.00001  -0.00007   3.07607
   D104      -3.11386   0.00000   0.00002   0.00004   0.00005  -3.11381
   D105      -0.02823   0.00000  -0.00005  -0.00006  -0.00011  -0.02834
   D106       0.00667   0.00000   0.00000  -0.00006  -0.00006   0.00661
   D107       2.91004   0.00000  -0.00037   0.00001  -0.00036   2.90968
   D108      -3.07974   0.00000   0.00007   0.00003   0.00010  -3.07964
   D109      -0.17637   0.00001  -0.00030   0.00010  -0.00020  -0.17657
   D110      -0.44428  -0.00001  -0.00039  -0.00023  -0.00062  -0.44490
   D111      -2.09280   0.00001  -0.00026  -0.00021  -0.00047  -2.09327
   D112       1.26116   0.00000  -0.00037  -0.00014  -0.00051   1.26065
   D113       2.83112   0.00001  -0.00033  -0.00008  -0.00041   2.83071
   D114       2.97612  -0.00001   0.00002  -0.00032  -0.00030   2.97582
   D115       1.32760   0.00001   0.00014  -0.00029  -0.00015   1.32745
   D116      -1.60163   0.00000   0.00004  -0.00023  -0.00019  -1.60182
   D117      -0.03167   0.00000   0.00008  -0.00017  -0.00009  -0.03176
   D118      -1.06336   0.00000  -0.00011  -0.00001  -0.00011  -1.06347
   D119       3.09275   0.00000  -0.00009   0.00000  -0.00010   3.09265
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   D121       1.04600   0.00000  -0.00010  -0.00001  -0.00010   1.04589
   D122      -1.08108   0.00000  -0.00008   0.00000  -0.00009  -1.08116
   D123      -3.10571   0.00000  -0.00007  -0.00001  -0.00009  -3.10580
   D124       3.13771   0.00000  -0.00012  -0.00001  -0.00013   3.13759
   D125       1.01064   0.00000  -0.00010  -0.00001  -0.00011   1.01053
   D126      -1.01400   0.00000  -0.00009  -0.00002  -0.00011  -1.01411
   D127       0.28602   0.00000  -0.00102  -0.00035  -0.00137   0.28464
   D128      -2.86214   0.00000  -0.00095  -0.00031  -0.00126  -2.86341
   D129       2.41089   0.00000  -0.00104  -0.00035  -0.00139   2.40950
   D130      -0.73727   0.00000  -0.00097  -0.00031  -0.00128  -0.73855
   D131      -1.83989   0.00000  -0.00104  -0.00035  -0.00139  -1.84129
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   D133       3.14093   0.00000   0.00010  -0.00002   0.00008   3.14101
   D134       0.01161   0.00000   0.00011  -0.00003   0.00007   0.01169
   D135       0.00503   0.00000   0.00004  -0.00005  -0.00002   0.00501
   D136      -3.12429   0.00000   0.00004  -0.00006  -0.00002  -3.12431
   D137       3.14119   0.00000  -0.00008   0.00001  -0.00007   3.14112
   D138       0.01055   0.00000  -0.00016  -0.00005  -0.00020   0.01035
   D139      -0.00543   0.00000  -0.00002   0.00004   0.00001  -0.00542
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   D141      -0.00284   0.00000  -0.00004   0.00005   0.00001  -0.00283
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   D143       3.12762   0.00000  -0.00005   0.00006   0.00002   3.12763
   D144      -0.08009   0.00000  -0.00003  -0.00005  -0.00007  -0.08016
   D145       0.00390   0.00000   0.00000   0.00000  -0.00001   0.00389
   D146      -3.13050   0.00000  -0.00005  -0.00004  -0.00009  -3.13059
   D147       3.13453   0.00000   0.00008   0.00005   0.00013   3.13466
   D148       0.00013   0.00000   0.00003   0.00001   0.00004   0.00018
   D149      -0.00068   0.00000   0.00003  -0.00003   0.00000  -0.00068
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   D151       3.13385   0.00000   0.00007   0.00001   0.00008   3.13393
   D152       0.05603   0.00000   0.00005   0.00011   0.00016   0.05619
   D153      -1.42035   0.00000  -0.00017   0.00012  -0.00005  -1.42041
   D154       0.48283   0.00000   0.00010   0.00023   0.00032   0.48315
   D155       1.79472  -0.00001  -0.00012   0.00011  -0.00001   1.79471
   D156       3.09509   0.00000  -0.00024   0.00007  -0.00016   3.09493
   D157       1.64430   0.00000  -0.00015   0.00000  -0.00015   1.64415
   D158      -2.73570   0.00000   0.00012   0.00010   0.00022  -2.73548
   D159      -1.42381  -0.00001  -0.00009  -0.00002  -0.00011  -1.42392
   D160      -0.12344   0.00000  -0.00021  -0.00005  -0.00026  -0.12371
   D161       0.04180   0.00000   0.00000   0.00005   0.00006   0.04186
   D162      -2.51629   0.00000  -0.00003   0.00010   0.00007  -2.51622
   D163       1.92571   0.00000   0.00003  -0.00013  -0.00011   1.92561
   D164       0.02818   0.00000  -0.00028  -0.00024  -0.00052   0.02766
   D165      -1.30716   0.00000  -0.00003  -0.00014  -0.00017  -1.30733
   D166      -2.59939  -0.00001   0.00009  -0.00010  -0.00001  -2.59940
   D167      -0.41844   0.00000   0.00012   0.00000   0.00012  -0.41832
   D168      -2.31598   0.00001  -0.00019  -0.00010  -0.00029  -2.31627
   D169       2.63186   0.00001   0.00006   0.00000   0.00006   2.63192
   D170       1.33964   0.00000   0.00019   0.00003   0.00022   1.33986
   D171       0.86723   0.00000   0.00000  -0.00016  -0.00016   0.86707
   D172      -2.29328   0.00000  -0.00008   0.00000  -0.00008  -2.29336
   D173       0.03272   0.00000  -0.00014   0.00021   0.00007   0.03279
   D174      -3.11754  -0.00001  -0.00006  -0.00004  -0.00010  -3.11764
   D175      -3.09098   0.00000  -0.00007   0.00006  -0.00001  -3.09100
   D176       0.04194  -0.00001   0.00001  -0.00019  -0.00018   0.04176
   D177      -1.14087   0.00000  -0.00001  -0.00013  -0.00014  -1.14101
   D178       0.90056   0.00000  -0.00001  -0.00013  -0.00015   0.90041
   D179       3.02793   0.00000   0.00000  -0.00014  -0.00014   3.02779
   D180       1.98287   0.00000  -0.00008   0.00002  -0.00006   1.98281
   D181      -2.25889   0.00000  -0.00008   0.00002  -0.00007  -2.25896
   D182      -0.13152   0.00000  -0.00007   0.00001  -0.00006  -0.13158
   D183       3.09747   0.00000  -0.00011   0.00008  -0.00003   3.09744
   D184       1.38196   0.00000   0.00000   0.00003   0.00003   1.38199
   D185      -1.63215   0.00000  -0.00003   0.00004   0.00001  -1.63214
   D186      -0.17273   0.00000   0.00001  -0.00003  -0.00003  -0.17276
   D187      -1.69223  -0.00001  -0.00042  -0.00030  -0.00072  -1.69295
   D188       0.34543   0.00000  -0.00039  -0.00034  -0.00073   0.34471
   D189       2.41240  -0.00001  -0.00040  -0.00034  -0.00074   2.41166
   D190       1.45801   0.00000  -0.00050  -0.00006  -0.00056   1.45745
   D191      -2.78751   0.00000  -0.00046  -0.00010  -0.00056  -2.78807
   D192      -0.72054   0.00000  -0.00048  -0.00010  -0.00058  -0.72112
   D193       0.80123   0.00000   0.00024   0.00005   0.00030   0.80152
   D194      -2.37339   0.00000   0.00024   0.00007   0.00031  -2.37308
   D195      -1.26715   0.00000   0.00027   0.00008   0.00035  -1.26680
   D196       1.84142   0.00000   0.00027   0.00010   0.00036   1.84179
   D197       2.96446   0.00000   0.00025   0.00009   0.00034   2.96480
   D198      -0.21015   0.00000   0.00024   0.00011   0.00035  -0.20980
   D199       1.24502   0.00000   0.00018   0.00006   0.00024   1.24526
   D200      -1.86138   0.00000   0.00018   0.00004   0.00022  -1.86116
   D201      -0.00942   0.00000  -0.00007   0.00003  -0.00004  -0.00946
   D202      -2.98132   0.00000  -0.00007   0.00010   0.00003  -2.98130
   D203       3.09839   0.00000  -0.00007   0.00004  -0.00003   3.09836
   D204       0.12649   0.00000  -0.00008   0.00012   0.00004   0.12653
   D205       2.01204   0.00001   0.00000   0.00019   0.00019   2.01223
   D206      -2.66995   0.00000  -0.00012   0.00016   0.00004  -2.66991
   D207       0.32661   0.00000   0.00001   0.00011   0.00012   0.32674
   D208      -1.26998   0.00000  -0.00005   0.00004  -0.00001  -1.26999
   D209      -2.28028   0.00000   0.00073   0.00037   0.00109  -2.27919
   D210      -0.19174   0.00000   0.00072   0.00038   0.00110  -0.19064
   D211       1.88581   0.00000   0.00071   0.00034   0.00105   1.88685
   D212       1.02925   0.00000   0.00072   0.00044   0.00116   1.03041
   D213       3.11779   0.00000   0.00071   0.00046   0.00117   3.11896
   D214      -1.08785   0.00000   0.00070   0.00042   0.00111  -1.08673
         Item               Value     Threshold  Converged?
 Maximum Force            0.000026     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.004699     0.001800     NO 
 RMS     Displacement     0.000888     0.001200     YES
 Predicted change in Energy=-6.470947D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.564876   -3.122879   -2.583810
      2          6           0       -3.837432   -1.894011   -3.193466
      3          6           0       -2.475352   -1.648975   -2.605202
      4          6           0       -1.975727   -0.634576   -1.800639
      5          7           0       -1.397727   -2.530452   -2.784960
      6          6           0       -0.309978   -2.038435   -2.103061
      7          7           0       -0.628844   -0.889227   -1.491464
      8          6           0       -5.356837   -0.392849    0.173394
      9          6           0       -5.860854    0.866414    0.911547
     10          6           0       -5.112518    2.157245    0.487677
     11          6           0       -3.626123    2.033658    0.778605
     12          8           0       -3.176290    1.771075    1.927112
     13          8           0       -2.813205    2.168265   -0.298789
     14          6           0       -2.481868   -2.866515    4.090072
     15          6           0       -1.078962   -2.469816    4.600269
     16          6           0       -0.258408   -1.729355    3.575813
     17          6           0       -0.420980   -1.514270    2.216271
     18          7           0        0.925623   -1.046224    3.905294
     19          6           0        1.430356   -0.444477    2.778605
     20          7           0        0.632690   -0.718120    1.736363
     21          6           0        4.158416   -4.730160   -0.474147
     22          6           0        4.797263   -3.512491   -1.173886
     23          6           0        3.902733   -2.302697   -1.154019
     24          6           0        2.781901   -1.985465   -0.402119
     25          7           0        4.102089   -1.188488   -1.986823
     26          6           0        3.124728   -0.258331   -1.731537
     27          7           0        2.312648   -0.719103   -0.773753
     28          1           0       -5.556925   -3.239581   -3.035784
     29          1           0       -4.692902   -3.001267   -1.502460
     30          1           0       -4.008490   -4.053586   -2.758952
     31          1           0       -4.442896   -0.996484   -3.027667
     32          1           0       -3.760894   -2.019727   -4.283770
     33          1           0       -2.484895    0.243630   -1.436209
     34          1           0       -1.419918   -3.383756   -3.328266
     35          1           0        0.651770   -2.523188   -2.077576
     36          1           0       -4.301496   -0.589462    0.401012
     37          1           0       -5.458443   -0.276342   -0.914557
     38          1           0       -5.936746   -1.275503    0.473731
     39          1           0       -6.933333    1.004660    0.717606
     40          1           0       -5.739540    0.731892    1.993675
     41          1           0       -5.254406    2.361790   -0.578632
     42          1           0       -5.508451    3.007440    1.059028
     43          1           0       -3.058251   -1.981135    3.797406
     44          1           0       -3.034969   -3.390010    4.877758
     45          1           0       -2.415794   -3.538490    3.224971
     46          1           0       -1.190467   -1.838105    5.494178
     47          1           0       -0.540988   -3.374067    4.923531
     48          1           0       -1.219396   -1.841148    1.571464
     49          1           0        1.324580   -0.978933    4.833215
     50          1           0        2.298773    0.195337    2.737835
     51          1           0        3.951698   -4.518890    0.582137
     52          1           0        3.217528   -5.017914   -0.958608
     53          1           0        4.836763   -5.589559   -0.513064
     54          1           0        5.036569   -3.775651   -2.214993
     55          1           0        5.754440   -3.275592   -0.685823
     56          1           0        2.295752   -2.558323    0.368984
     57          1           0        4.841217   -1.091760   -2.671746
     58          1           0        3.012976    0.693574   -2.222337
     59          8           0       -0.644198    1.463807    0.527046
     60          1           0       -0.914277    1.334868    1.461822
     61          1           0       -1.757742    1.892697   -0.010952
     62          6           0        3.653003    2.723149    0.984009
     63          8           0        3.028800    1.836193    1.626605
     64          7           0        3.001329    3.688673    0.250499
     65          6           0        1.544418    3.788747    0.189142
     66          6           0        0.938800    3.115229   -1.050448
     67          8           0        1.317114    1.949792   -1.410067
     68          7           0       -0.027284    3.803887   -1.697364
     69          1           0        1.123602    3.252936    1.046985
     70          1           0        1.245942    4.842136    0.253018
     71          1           0        3.553867    4.364113   -0.263393
     72          1           0       -0.300565    4.709256   -1.329418
     73          6           0       -0.853743    3.240651   -2.780574
     74          1           0       -0.864199    3.921895   -3.638482
     75          1           0       -0.421437    2.284364   -3.080659
     76          1           0       -1.874270    3.075646   -2.417436
     77          6           0        5.171546    2.802903    0.993880
     78          1           0        5.510591    3.046216    2.007611
     79          1           0        5.584398    1.821400    0.738764
     80          1           0        5.571996    3.551746    0.302218
     81         29           0        0.668992    0.219898   -0.115662
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974179      0.0703613      0.0644831
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5154.5476760861 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33945 LenP2D=  123250.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000343    0.000001    0.000069 Ang=   0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47957240     A.U. after   11 cycles
            NFock= 11  Conv=0.42D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33945 LenP2D=  123250.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001311    0.000005304   -0.000000818
      3        6          -0.000011075   -0.000009144   -0.000010850
      4        6           0.000003106    0.000004809    0.000003017
      5        7           0.000008017   -0.000001313    0.000004221
      6        6          -0.000004828    0.000000877    0.000005072
      7        7           0.000021166    0.000011700   -0.000006413
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000002932   -0.000011688   -0.000001072
     10        6          -0.000009604    0.000017628   -0.000000382
     11        6           0.000011831   -0.000014058    0.000014752
     12        8           0.000006167    0.000009005   -0.000011352
     13        8          -0.000002848    0.000004383   -0.000011022
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000836   -0.000000384   -0.000003116
     16        6          -0.000016280   -0.000001890    0.000016955
     17        6           0.000007378    0.000002755   -0.000009976
     18        7           0.000018212    0.000007672   -0.000006767
     19        6           0.000000218   -0.000000973    0.000010203
     20        7          -0.000019158    0.000000774    0.000000910
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000001664    0.000000620    0.000002889
     23        6          -0.000014309    0.000011380   -0.000006084
     24        6           0.000010544    0.000004023   -0.000007173
     25        7           0.000006055   -0.000004457    0.000005939
     26        6          -0.000007673    0.000004913   -0.000004646
     27        7          -0.000000098   -0.000008940    0.000007928
     28        1          -0.000000046   -0.000000612   -0.000000279
     29        1           0.000000103    0.000000354    0.000001115
     30        1           0.000000600   -0.000001003   -0.000001356
     31        1          -0.000000674   -0.000000990    0.000001729
     32        1           0.000001057    0.000000935    0.000000697
     33        1          -0.000001766   -0.000003442    0.000001585
     34        1          -0.000000459   -0.000000961    0.000000700
     35        1          -0.000001245    0.000001198    0.000000120
     36        1           0.000000607    0.000000217   -0.000000661
     37        1           0.000000340   -0.000000237    0.000001139
     38        1           0.000000140    0.000000123    0.000000107
     39        1          -0.000000562    0.000001292   -0.000000523
     40        1          -0.000000805    0.000001609    0.000000101
     41        1           0.000000594   -0.000002059    0.000000807
     42        1           0.000002052   -0.000003487   -0.000000025
     43        1          -0.000001163   -0.000000276    0.000000256
     44        1          -0.000000540   -0.000000239   -0.000000304
     45        1          -0.000000679   -0.000000783    0.000000404
     46        1          -0.000000737   -0.000001299   -0.000000535
     47        1           0.000001217   -0.000000763   -0.000000657
     48        1          -0.000000413   -0.000000738    0.000000427
     49        1          -0.000001285    0.000000295   -0.000000461
     50        1          -0.000005453   -0.000004682   -0.000005039
     51        1          -0.000000763   -0.000000063   -0.000000158
     52        1          -0.000001037    0.000001304   -0.000000280
     53        1          -0.000000221   -0.000000012    0.000000110
     54        1          -0.000001119   -0.000000141    0.000000065
     55        1           0.000000616   -0.000001880   -0.000000903
     56        1          -0.000002412    0.000000039    0.000004488
     57        1          -0.000000235   -0.000000782   -0.000000374
     58        1           0.000001317   -0.000001882   -0.000001033
     59        8           0.000009117    0.000000018    0.000009459
     60        1          -0.000023948   -0.000010510    0.000001336
     61        1           0.000014052    0.000014961   -0.000005758
     62        6          -0.000007911   -0.000008411    0.000019385
     63        8           0.000009859    0.000012733   -0.000020495
     64        7           0.000002540    0.000009797    0.000007814
     65        6          -0.000003634    0.000004737    0.000000121
     66        6           0.000005509   -0.000008964    0.000008071
     67        8          -0.000011275    0.000011564   -0.000004630
     68        7           0.000003916   -0.000001034   -0.000006386
     69        1           0.000000561    0.000000132   -0.000002307
     70        1          -0.000001293   -0.000000098   -0.000002025
     71        1          -0.000000883   -0.000001667   -0.000004929
     72        1           0.000001303   -0.000001499    0.000001257
     73        6          -0.000003529    0.000000169    0.000005757
     74        1          -0.000000098    0.000000342   -0.000001507
     75        1           0.000000175    0.000000155   -0.000000700
     76        1          -0.000000106    0.000003003    0.000001327
     77        6           0.000001908   -0.000000045   -0.000004944
     78        1           0.000000619    0.000000021   -0.000000131
     79        1          -0.000001537   -0.000000461    0.000000757
     80        1           0.000000790   -0.000000019    0.000000260
     81       29          -0.000003466   -0.000038359    0.000005464
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000038359 RMS     0.000006497

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000021438 RMS     0.000003301
 Search for a local minimum.
 Step number  39 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39
 DE=  3.15D-07 DEPred=-6.47D-08 R=-4.87D+00
 Trust test=-4.87D+00 RLast= 6.77D-03 DXMaxT set to 1.13D-01
 ITU= -1 -1 -1 -1  0  0  0  1  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00062   0.00143   0.00205   0.00229   0.00230
     Eigenvalues ---    0.00232   0.00233   0.00327   0.00375   0.00463
     Eigenvalues ---    0.00475   0.00530   0.00550   0.00587   0.00698
     Eigenvalues ---    0.00774   0.00861   0.00964   0.01171   0.01303
     Eigenvalues ---    0.01331   0.01355   0.01412   0.01457   0.01557
     Eigenvalues ---    0.01633   0.01684   0.01745   0.01817   0.01838
     Eigenvalues ---    0.01850   0.01877   0.02025   0.02038   0.02114
     Eigenvalues ---    0.02205   0.02238   0.02278   0.02307   0.02351
     Eigenvalues ---    0.02391   0.02575   0.02683   0.02753   0.03328
     Eigenvalues ---    0.03566   0.03694   0.03869   0.03916   0.04035
     Eigenvalues ---    0.04083   0.04134   0.04365   0.04532   0.04606
     Eigenvalues ---    0.04714   0.04769   0.05022   0.05154   0.05310
     Eigenvalues ---    0.05363   0.05374   0.05386   0.05398   0.05414
     Eigenvalues ---    0.05427   0.05464   0.05490   0.05516   0.05522
     Eigenvalues ---    0.05546   0.05698   0.06347   0.06551   0.06869
     Eigenvalues ---    0.07002   0.07094   0.07403   0.07479   0.07619
     Eigenvalues ---    0.07839   0.08083   0.08304   0.08897   0.08999
     Eigenvalues ---    0.09349   0.09454   0.09495   0.09607   0.10054
     Eigenvalues ---    0.10315   0.10684   0.11857   0.12170   0.12543
     Eigenvalues ---    0.12843   0.12960   0.13002   0.13162   0.13791
     Eigenvalues ---    0.14177   0.14518   0.15315   0.15863   0.15928
     Eigenvalues ---    0.15981   0.15985   0.15989   0.15990   0.15997
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16007   0.16010   0.16011   0.16019
     Eigenvalues ---    0.16020   0.16027   0.16051   0.16061   0.16084
     Eigenvalues ---    0.16178   0.16244   0.18335   0.19287   0.20360
     Eigenvalues ---    0.21046   0.21273   0.21870   0.22072   0.22182
     Eigenvalues ---    0.22296   0.22800   0.23053   0.23126   0.23516
     Eigenvalues ---    0.23627   0.23668   0.24067   0.24390   0.24704
     Eigenvalues ---    0.24947   0.25189   0.25303   0.25637   0.27312
     Eigenvalues ---    0.27772   0.28089   0.28120   0.28179   0.28203
     Eigenvalues ---    0.29387   0.30525   0.31402   0.31448   0.31670
     Eigenvalues ---    0.32513   0.33596   0.33628   0.33641   0.33688
     Eigenvalues ---    0.33696   0.33752   0.33764   0.33770   0.33813
     Eigenvalues ---    0.33860   0.33978   0.33981   0.34025   0.34043
     Eigenvalues ---    0.34054   0.34061   0.34087   0.34092   0.34102
     Eigenvalues ---    0.34120   0.34165   0.34173   0.34176   0.34202
     Eigenvalues ---    0.34230   0.34238   0.34261   0.34290   0.34333
     Eigenvalues ---    0.34603   0.35046   0.35249   0.36002   0.36306
     Eigenvalues ---    0.36313   0.36333   0.36349   0.36368   0.39210
     Eigenvalues ---    0.39325   0.39727   0.42398   0.42520   0.42689
     Eigenvalues ---    0.45156   0.45166   0.45230   0.45493   0.45595
     Eigenvalues ---    0.45609   0.45701   0.45850   0.48707   0.48927
     Eigenvalues ---    0.49020   0.49172   0.49316   0.54836   0.54970
     Eigenvalues ---    0.55069   0.55457   0.55748   0.71330   0.71747
     Eigenvalues ---    0.745811000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-1.44293567D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.33243   -0.01430   -0.44128   -0.06814    0.19129
 Iteration  1 RMS(Cart)=  0.00060782 RMS(Int)=  0.00000012
 Iteration  2 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000004
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00000   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977   0.00000   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00000   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00000   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00000   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473   0.00000   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00000   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00000   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00000   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93424   0.00000   0.00001   0.00000   0.00000   2.93424
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
    R4        2.07565   0.00000  -0.00001   0.00000  -0.00001   2.07565
    R5        2.84174   0.00000   0.00000   0.00000   0.00000   2.84174
    R6        2.06977   0.00000   0.00000   0.00000   0.00000   2.06977
    R7        2.07906   0.00000   0.00001   0.00000   0.00000   2.07907
    R8        2.62254  -0.00001   0.00000  -0.00001  -0.00001   2.62253
    R9        2.65275   0.00001   0.00001   0.00001   0.00001   2.65277
   R10        2.65541   0.00000   0.00001   0.00001   0.00002   2.65542
   R11        2.03820   0.00000   0.00000   0.00000   0.00000   2.03820
   R12        2.59813   0.00000  -0.00001  -0.00001  -0.00002   2.59811
   R13        1.91208   0.00000   0.00000   0.00000   0.00000   1.91209
   R14        2.53280   0.00000   0.00000   0.00000   0.00000   2.53280
   R15        2.03582   0.00000   0.00000   0.00000   0.00000   2.03581
   R16        4.14336  -0.00001  -0.00011  -0.00018  -0.00029   4.14307
   R17        2.91817   0.00000   0.00000   0.00000   0.00000   2.91817
   R18        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
   R19        2.07658   0.00000   0.00000   0.00000   0.00000   2.07659
   R20        2.07489   0.00000   0.00000   0.00000   0.00000   2.07490
   R21        2.93116  -0.00001  -0.00003   0.00000  -0.00003   2.93113
   R22        2.07607   0.00000   0.00000   0.00000   0.00000   2.07606
   R23        2.07338   0.00000   0.00000   0.00000   0.00000   2.07338
   R24        2.87169   0.00000   0.00002  -0.00001   0.00002   2.87170
   R25        2.06922   0.00000   0.00001   0.00000   0.00000   2.06922
   R26        2.07529   0.00000   0.00000   0.00000   0.00000   2.07529
   R27        2.38313   0.00001   0.00000   0.00003   0.00003   2.38316
   R28        2.56316  -0.00001  -0.00001  -0.00002  -0.00003   2.56313
   R29        4.44125  -0.00001   0.00013  -0.00160  -0.00147   4.43978
   R30        2.13195   0.00000   0.00006   0.00003   0.00009   2.13204
   R31        2.91889   0.00000  -0.00001  -0.00001  -0.00002   2.91887
   R32        2.07162   0.00000   0.00000   0.00000   0.00001   2.07162
   R33        2.07045   0.00000   0.00000   0.00000   0.00000   2.07045
   R34        2.07381   0.00000   0.00000   0.00000   0.00000   2.07381
   R35        2.84785   0.00000   0.00000   0.00000   0.00000   2.84785
   R36        2.07919   0.00000   0.00000   0.00000   0.00001   2.07919
   R37        2.08006   0.00000   0.00000   0.00000   0.00000   2.08006
   R38        2.61919  -0.00001  -0.00001  -0.00001  -0.00002   2.61918
   R39        2.65717   0.00001   0.00001   0.00001   0.00002   2.65719
   R40        2.65531   0.00000   0.00002   0.00000   0.00002   2.65533
   R41        2.03538   0.00000   0.00000   0.00000   0.00000   2.03538
   R42        2.59539   0.00000  -0.00001   0.00001   0.00000   2.59539
   R43        1.91295   0.00000   0.00000   0.00000   0.00000   1.91295
   R44        2.53352   0.00000   0.00000  -0.00001  -0.00001   2.53351
   R45        2.03983   0.00000   0.00000   0.00000   0.00000   2.03983
   R46        3.92372   0.00000  -0.00003   0.00007   0.00005   3.92376
   R47        2.91562   0.00000  -0.00001  -0.00001  -0.00002   2.91560
   R48        2.07277   0.00000   0.00000   0.00000   0.00000   2.07277
   R49        2.07248   0.00000   0.00000   0.00000   0.00000   2.07249
   R50        2.07029   0.00000   0.00000   0.00000   0.00000   2.07029
   R51        2.84351   0.00000  -0.00001   0.00000  -0.00001   2.84350
   R52        2.07906   0.00000   0.00000   0.00000   0.00000   2.07907
   R53        2.07914   0.00000   0.00000   0.00000   0.00000   2.07915
   R54        2.62002  -0.00001   0.00000  -0.00001  -0.00001   2.62001
   R55        2.65556   0.00001   0.00000   0.00001   0.00001   2.65557
   R56        2.64695   0.00001   0.00000   0.00001   0.00001   2.64697
   R57        2.03452   0.00000   0.00000   0.00000   0.00000   2.03451
   R58        2.59492   0.00000   0.00002   0.00000   0.00001   2.59493
   R59        1.91300   0.00000   0.00000   0.00000   0.00000   1.91300
   R60        2.52767  -0.00001  -0.00001   0.00000  -0.00002   2.52765
   R61        2.03485   0.00000   0.00000   0.00000   0.00000   2.03486
   R62        3.78720   0.00000   0.00011  -0.00003   0.00008   3.78728
   R63        1.85480   0.00000   0.00002   0.00002   0.00004   1.85483
   R64        2.47357  -0.00002   0.00004  -0.00011  -0.00006   2.47351
   R65        3.62751  -0.00001  -0.00004  -0.00003  -0.00007   3.62744
   R66        2.38229   0.00001   0.00001   0.00000   0.00001   2.38230
   R67        2.60135   0.00000  -0.00002   0.00000  -0.00001   2.60133
   R68        2.87365   0.00000   0.00000   0.00000   0.00001   2.87365
   R69        6.32892   0.00000   0.00127   0.00005   0.00132   6.33024
   R70        2.76209   0.00000  -0.00001   0.00001   0.00001   2.76209
   R71        1.91376   0.00000   0.00000   0.00000   0.00000   1.91377
   R72        2.90120   0.00000  -0.00001   0.00000  -0.00001   2.90118
   R73        2.07015   0.00000   0.00000   0.00000   0.00000   2.07016
   R74        2.07250   0.00000   0.00000   0.00000   0.00001   2.07251
   R75        2.41315  -0.00001   0.00002  -0.00002   0.00001   2.41316
   R76        2.55363   0.00000  -0.00003   0.00001  -0.00002   2.55361
   R77        4.26261  -0.00001  -0.00043  -0.00002  -0.00045   4.26217
   R78        1.91764   0.00000   0.00000   0.00000   0.00000   1.91764
   R79        2.78606   0.00001   0.00003   0.00000   0.00003   2.78609
   R80        2.07027   0.00000   0.00000   0.00000   0.00000   2.07027
   R81        2.06268   0.00000   0.00000   0.00000   0.00000   2.06268
   R82        2.07058   0.00000   0.00000   0.00000   0.00000   2.07058
   R83        2.07165   0.00000   0.00000   0.00000   0.00000   2.07165
   R84        2.06912   0.00000   0.00000   0.00000   0.00000   2.06912
   R85        2.06968   0.00000   0.00000   0.00000   0.00000   2.06968
    A1        1.92441   0.00000  -0.00002   0.00001  -0.00001   1.92440
    A2        1.93307   0.00000   0.00001   0.00000   0.00001   1.93308
    A3        1.95054   0.00000  -0.00002   0.00000  -0.00002   1.95052
    A4        1.88908   0.00000   0.00000   0.00000   0.00000   1.88908
    A5        1.87802   0.00000   0.00003   0.00000   0.00002   1.87805
    A6        1.88663   0.00000   0.00000   0.00000  -0.00001   1.88662
    A7        1.98200   0.00000   0.00003  -0.00001   0.00002   1.98202
    A8        1.90722   0.00000   0.00001   0.00000   0.00001   1.90723
    A9        1.90844   0.00000  -0.00003   0.00000  -0.00002   1.90842
   A10        1.88385   0.00000   0.00003   0.00000   0.00003   1.88388
   A11        1.92120   0.00000  -0.00004   0.00000  -0.00004   1.92117
   A12        1.85679   0.00000   0.00000   0.00000   0.00000   1.85679
   A13        2.30768   0.00001   0.00007   0.00001   0.00008   2.30776
   A14        2.14470  -0.00001  -0.00006  -0.00001  -0.00007   2.14463
   A15        1.83056   0.00000  -0.00001   0.00000  -0.00001   1.83055
   A16        1.91790   0.00000   0.00000   0.00000   0.00000   1.91790
   A17        2.24093   0.00000  -0.00001  -0.00002  -0.00003   2.24090
   A18        2.12434   0.00000   0.00001   0.00002   0.00003   2.12437
   A19        1.89560   0.00000   0.00001   0.00000   0.00001   1.89561
   A20        2.19134   0.00000  -0.00001   0.00000  -0.00001   2.19133
   A21        2.19625   0.00000   0.00000   0.00000   0.00000   2.19625
   A22        1.92297   0.00000   0.00000   0.00000   0.00000   1.92297
   A23        2.16157   0.00000   0.00000   0.00000  -0.00001   2.16157
   A24        2.19864   0.00000   0.00000   0.00000   0.00000   2.19865
   A25        1.85774   0.00000   0.00000   0.00000  -0.00001   1.85773
   A26        2.23161  -0.00001  -0.00003  -0.00009  -0.00013   2.23148
   A27        2.18859   0.00001   0.00002   0.00010   0.00012   2.18871
   A28        1.93997   0.00000  -0.00001   0.00001   0.00000   1.93997
   A29        1.93544   0.00000   0.00000   0.00000   0.00001   1.93544
   A30        1.93093   0.00000   0.00002  -0.00001   0.00001   1.93094
   A31        1.88944   0.00000   0.00000   0.00000   0.00000   1.88943
   A32        1.88301   0.00000  -0.00001   0.00000  -0.00001   1.88300
   A33        1.88306   0.00000   0.00000   0.00000   0.00000   1.88306
   A34        1.97201   0.00000  -0.00003   0.00002  -0.00001   1.97200
   A35        1.91437   0.00000   0.00000  -0.00001  -0.00001   1.91437
   A36        1.91280   0.00000   0.00000   0.00000   0.00000   1.91280
   A37        1.89443   0.00000   0.00001  -0.00001   0.00001   1.89444
   A38        1.89464   0.00000   0.00003   0.00000   0.00003   1.89466
   A39        1.87285   0.00000  -0.00001  -0.00001  -0.00001   1.87283
   A40        1.93040   0.00000   0.00000   0.00002   0.00002   1.93042
   A41        1.93805   0.00000   0.00001  -0.00001   0.00000   1.93805
   A42        1.90515   0.00000   0.00005  -0.00001   0.00004   1.90519
   A43        1.90538   0.00000  -0.00002   0.00000  -0.00003   1.90535
   A44        1.89231   0.00000  -0.00002  -0.00001  -0.00002   1.89229
   A45        1.89157   0.00000  -0.00002   0.00001  -0.00001   1.89156
   A46        2.14145   0.00000  -0.00001  -0.00001  -0.00002   2.14144
   A47        2.01096   0.00000  -0.00001   0.00002   0.00001   2.01097
   A48        2.12974   0.00000   0.00001  -0.00001   0.00000   2.12974
   A49        1.77385  -0.00001  -0.00001   0.00008   0.00007   1.77392
   A50        1.91113   0.00001   0.00001  -0.00006  -0.00005   1.91108
   A51        1.93724   0.00000   0.00000   0.00000   0.00000   1.93724
   A52        1.92171   0.00000   0.00000   0.00001   0.00000   1.92171
   A53        1.94224   0.00000   0.00001   0.00000   0.00001   1.94225
   A54        1.88852   0.00000  -0.00001  -0.00001  -0.00002   1.88849
   A55        1.89204   0.00000  -0.00001   0.00000  -0.00001   1.89203
   A56        1.88028   0.00000   0.00000   0.00001   0.00001   1.88029
   A57        1.97816   0.00000   0.00003   0.00000   0.00003   1.97818
   A58        1.90051   0.00000   0.00000  -0.00001  -0.00001   1.90050
   A59        1.90702   0.00000   0.00001   0.00001   0.00002   1.90704
   A60        1.90221   0.00000  -0.00002  -0.00001  -0.00002   1.90218
   A61        1.91470   0.00000  -0.00002   0.00000  -0.00002   1.91469
   A62        1.85730   0.00000   0.00000   0.00000   0.00000   1.85730
   A63        2.31745   0.00001   0.00005   0.00002   0.00007   2.31752
   A64        2.13875  -0.00001  -0.00005  -0.00002  -0.00007   2.13869
   A65        1.82680   0.00000   0.00000   0.00000   0.00000   1.82681
   A66        1.91239   0.00000   0.00000   0.00001   0.00001   1.91239
   A67        2.24860   0.00000   0.00001  -0.00001   0.00000   2.24859
   A68        2.12158   0.00000  -0.00001   0.00000   0.00000   2.12158
   A69        1.90720   0.00000   0.00000  -0.00001  -0.00001   1.90719
   A70        2.18824   0.00000   0.00000   0.00000   0.00000   2.18824
   A71        2.18710   0.00000   0.00000   0.00001   0.00000   2.18710
   A72        1.90674   0.00000   0.00001   0.00001   0.00001   1.90675
   A73        2.19733   0.00000  -0.00004  -0.00001  -0.00004   2.19729
   A74        2.17765   0.00000   0.00002   0.00000   0.00003   2.17767
   A75        1.87160   0.00000  -0.00001   0.00000  -0.00001   1.87159
   A76        2.18184   0.00001  -0.00005   0.00002  -0.00003   2.18181
   A77        2.20285  -0.00001   0.00005  -0.00001   0.00004   2.20289
   A78        1.94204   0.00000   0.00001   0.00000   0.00001   1.94204
   A79        1.94117   0.00000   0.00001   0.00001   0.00001   1.94118
   A80        1.92475   0.00000  -0.00001   0.00000  -0.00001   1.92474
   A81        1.89046   0.00000  -0.00001   0.00000  -0.00001   1.89045
   A82        1.87758   0.00000   0.00000   0.00000   0.00001   1.87759
   A83        1.88567   0.00000  -0.00001   0.00000  -0.00001   1.88566
   A84        1.96318   0.00000   0.00002   0.00000   0.00003   1.96321
   A85        1.90758   0.00000   0.00000   0.00001   0.00000   1.90759
   A86        1.90601   0.00000   0.00000   0.00000   0.00000   1.90601
   A87        1.91146   0.00000  -0.00001   0.00000  -0.00001   1.91145
   A88        1.91582   0.00000  -0.00001  -0.00001  -0.00002   1.91580
   A89        1.85672   0.00000   0.00000   0.00000   0.00000   1.85673
   A90        2.30731   0.00001   0.00004   0.00002   0.00005   2.30737
   A91        2.14756  -0.00001  -0.00004  -0.00002  -0.00006   2.14750
   A92        1.82829   0.00000   0.00001   0.00000   0.00001   1.82830
   A93        1.91113   0.00000  -0.00001   0.00000  -0.00001   1.91112
   A94        2.25456   0.00000   0.00000   0.00000   0.00000   2.25457
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   A109       2.13021   0.00001   0.00003  -0.00001   0.00002   2.13023
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   A127       2.16253  -0.00001  -0.00002  -0.00001  -0.00003   2.16250
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   A143       1.70415   0.00001   0.00006   0.00006   0.00012   1.70427
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    D8        3.10608   0.00000   0.00010   0.00004   0.00014   3.10622
    D9        1.08020   0.00000   0.00012   0.00003   0.00015   1.08036
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   D26       -3.13236   0.00000   0.00007  -0.00001   0.00006  -3.13231
   D27        0.11547   0.00000   0.00022  -0.00003   0.00019   0.11566
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   D38        0.05990   0.00000  -0.00035   0.00001  -0.00034   0.05955
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   D44        1.08731   0.00000   0.00000   0.00007   0.00007   1.08739
   D45       -3.07978   0.00000   0.00000   0.00007   0.00007  -3.07972
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   D49       -3.13069   0.00000  -0.00001   0.00006   0.00005  -3.13064
   D50       -3.10422   0.00000  -0.00001   0.00007   0.00007  -3.10415
   D51       -0.98813   0.00000  -0.00001   0.00007   0.00006  -0.98806
   D52        1.06374   0.00000  -0.00002   0.00006   0.00004   1.06378
   D53       -1.04634   0.00000   0.00000  -0.00001  -0.00001  -1.04635
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   D65       -0.02185   0.00000  -0.00006  -0.00011  -0.00017  -0.02202
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   D67       -2.07926   0.00000  -0.00001  -0.00011  -0.00013  -2.07939
   D68        2.95326   0.00000  -0.00002   0.00012   0.00010   2.95336
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   D70       -2.97913   0.00000   0.00007  -0.00011  -0.00004  -2.97917
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   D73       -0.07884   0.00000  -0.00005   0.00003  -0.00002  -0.07885
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   D81        1.06889   0.00000   0.00004  -0.00001   0.00003   1.06892
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   D83       -1.07212   0.00000   0.00003  -0.00001   0.00002  -1.07210
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   D85        2.91291   0.00000   0.00017   0.00045   0.00062   2.91353
   D86       -2.32451   0.00000   0.00017   0.00046   0.00063  -2.32388
   D87        0.79363   0.00000   0.00017   0.00047   0.00064   0.79426
   D88        1.93152   0.00000   0.00019   0.00046   0.00065   1.93216
   D89       -1.23353   0.00000   0.00019   0.00046   0.00065  -1.23288
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   D162      -2.51622   0.00000   0.00004   0.00017   0.00021  -2.51601
   D163       1.92561   0.00000   0.00013  -0.00028  -0.00015   1.92546
   D164       0.02766   0.00000   0.00001  -0.00030  -0.00029   0.02737
   D165      -1.30733   0.00000   0.00014  -0.00027  -0.00013  -1.30746
   D166      -2.59940   0.00000   0.00014  -0.00030  -0.00016  -2.59956
   D167      -0.41832   0.00000   0.00021  -0.00004   0.00017  -0.41815
   D168      -2.31627   0.00001   0.00009  -0.00005   0.00004  -2.31623
   D169       2.63192   0.00001   0.00022  -0.00003   0.00020   2.63212
   D170       1.33986   0.00000   0.00022  -0.00005   0.00017   1.34003
   D171       0.86707   0.00000  -0.00007  -0.00005  -0.00013   0.86695
   D172      -2.29336   0.00000  -0.00005  -0.00021  -0.00026  -2.29362
   D173       0.03279   0.00000   0.00001  -0.00002  -0.00001   0.03278
   D174      -3.11764  -0.00001  -0.00013  -0.00018  -0.00030  -3.11794
   D175      -3.09100   0.00000  -0.00001   0.00013   0.00012  -3.09088
   D176       0.04176   0.00000  -0.00015  -0.00003  -0.00018   0.04159
   D177      -1.14101   0.00000  -0.00002   0.00007   0.00005  -1.14096
   D178       0.90041   0.00000  -0.00002   0.00007   0.00004   0.90046
   D179       3.02779   0.00000  -0.00002   0.00005   0.00003   3.02782
   D180       1.98281   0.00000   0.00000  -0.00008  -0.00008   1.98273
   D181      -2.25896   0.00000   0.00000  -0.00008  -0.00008  -2.25904
   D182      -0.13158   0.00000   0.00000  -0.00010  -0.00009  -0.13167
   D183       3.09744   0.00000  -0.00006   0.00018   0.00012   3.09756
   D184       1.38199   0.00000  -0.00001   0.00013   0.00012   1.38211
   D185      -1.63214   0.00000  -0.00002   0.00011   0.00009  -1.63205
   D186      -0.17276   0.00000   0.00000   0.00005   0.00005  -0.17271
   D187      -1.69295  -0.00001  -0.00034  -0.00009  -0.00043  -1.69338
   D188       0.34471   0.00000  -0.00033  -0.00012  -0.00044   0.34427
   D189       2.41166   0.00000  -0.00034  -0.00012  -0.00045   2.41121
   D190       1.45745   0.00000  -0.00020   0.00007  -0.00013   1.45732
   D191      -2.78807   0.00000  -0.00019   0.00004  -0.00015  -2.78822
   D192      -0.72112   0.00000  -0.00020   0.00004  -0.00016  -0.72127
   D193       0.80152   0.00000   0.00018   0.00019   0.00037   0.80190
   D194      -2.37308   0.00000   0.00011   0.00014   0.00025  -2.37283
   D195      -1.26680   0.00000   0.00020   0.00021   0.00042  -1.26639
   D196       1.84179   0.00000   0.00014   0.00016   0.00029   1.84208
   D197       2.96480   0.00000   0.00019   0.00022   0.00040   2.96520
   D198      -0.20980   0.00000   0.00012   0.00016   0.00028  -0.20952
   D199       1.24526   0.00000   0.00002  -0.00017  -0.00016   1.24510
   D200      -1.86116   0.00000   0.00009  -0.00011  -0.00002  -1.86118
   D201      -0.00946   0.00000   0.00002   0.00005   0.00007  -0.00940
   D202      -2.98130   0.00000   0.00005   0.00004   0.00009  -2.98121
   D203       3.09836   0.00000  -0.00005  -0.00001  -0.00006   3.09830
   D204       0.12653   0.00000  -0.00002  -0.00002  -0.00004   0.12649
   D205       2.01223   0.00000   0.00014   0.00015   0.00030   2.01253
   D206      -2.66991   0.00000   0.00000   0.00016   0.00016  -2.66974
   D207       0.32674   0.00000   0.00008   0.00010   0.00017   0.32691
   D208      -1.26999   0.00000   0.00001   0.00003   0.00004  -1.26995
   D209      -2.27919   0.00000   0.00042   0.00015   0.00057  -2.27862
   D210      -0.19064   0.00000   0.00042   0.00014   0.00056  -0.19008
   D211       1.88685   0.00000   0.00039   0.00013   0.00052   1.88737
   D212       1.03041   0.00000   0.00044   0.00014   0.00058   1.03100
   D213       3.11896   0.00000   0.00045   0.00013   0.00058   3.11953
   D214      -1.08673   0.00000   0.00042   0.00012   0.00054  -1.08620
         Item               Value     Threshold  Converged?
 Maximum Force            0.000021     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.003383     0.001800     NO 
 RMS     Displacement     0.000608     0.001200     YES
 Predicted change in Energy=-4.394044D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.564676   -3.123470   -2.583259
      2          6           0       -3.837358   -1.894681   -3.193229
      3          6           0       -2.475268   -1.649380   -2.605096
      4          6           0       -1.975629   -0.634848   -1.800714
      5          7           0       -1.397553   -2.530735   -2.784960
      6          6           0       -0.309805   -2.038619   -2.103149
      7          7           0       -0.628694   -0.889379   -1.491621
      8          6           0       -5.356854   -0.392564    0.173013
      9          6           0       -5.860702    0.866540    0.911557
     10          6           0       -5.112477    2.157443    0.487768
     11          6           0       -3.626000    2.033824    0.778305
     12          8           0       -3.175887    1.771147    1.926700
     13          8           0       -2.813359    2.168439   -0.299275
     14          6           0       -2.482398   -2.865110    4.090774
     15          6           0       -1.079599   -2.468018    4.600927
     16          6           0       -0.258899   -1.728158    3.576155
     17          6           0       -0.421486   -1.513351    2.216579
     18          7           0        0.925435   -1.045404    3.905380
     19          6           0        1.430201   -0.443973    2.778538
     20          7           0        0.632392   -0.717614    1.736409
     21          6           0        4.158331   -4.730379   -0.472134
     22          6           0        4.796741   -3.513229   -1.173153
     23          6           0        3.902316   -2.303357   -1.153504
     24          6           0        2.781585   -1.985777   -0.401605
     25          7           0        4.101773   -1.189392   -1.986619
     26          6           0        3.124534   -0.259043   -1.731525
     27          7           0        2.312439   -0.719476   -0.773606
     28          1           0       -5.556653   -3.240462   -3.035315
     29          1           0       -4.692847   -3.001544   -1.501964
     30          1           0       -4.008108   -4.054133   -2.758041
     31          1           0       -4.442909   -0.997169   -3.027668
     32          1           0       -3.760819   -2.020686   -4.283501
     33          1           0       -2.484840    0.243373   -1.436374
     34          1           0       -1.419719   -3.384060   -3.328238
     35          1           0        0.651966   -2.523323   -2.077680
     36          1           0       -4.301475   -0.589255    0.400388
     37          1           0       -5.458656   -0.275800   -0.914895
     38          1           0       -5.936723   -1.275280    0.473249
     39          1           0       -6.933228    1.004813    0.717902
     40          1           0       -5.739143    0.731777    1.993629
     41          1           0       -5.254604    2.362187   -0.578473
     42          1           0       -5.508251    3.007553    1.059356
     43          1           0       -3.058775   -1.979945    3.797434
     44          1           0       -3.035613   -3.388090    4.878724
     45          1           0       -2.416174   -3.537652    3.226126
     46          1           0       -1.191285   -1.835732    5.494411
     47          1           0       -0.541615   -3.372025    4.924856
     48          1           0       -1.220046   -1.840136    1.571902
     49          1           0        1.324479   -0.978025    4.833257
     50          1           0        2.298733    0.195680    2.737629
     51          1           0        3.952395   -4.518391    0.584161
     52          1           0        3.217067   -5.018410   -0.955704
     53          1           0        4.836595   -5.589846   -0.510978
     54          1           0        5.035300   -3.777114   -2.214250
     55          1           0        5.754274   -3.276039   -0.685924
     56          1           0        2.295375   -2.558391    0.369639
     57          1           0        4.840919   -1.092895   -2.671555
     58          1           0        3.012918    0.692767   -2.222544
     59          8           0       -0.644295    1.464058    0.526442
     60          1           0       -0.914660    1.335299    1.461181
     61          1           0       -1.757794    1.892868   -0.011629
     62          6           0        3.653515    2.722964    0.983641
     63          8           0        3.029380    1.836251    1.626649
     64          7           0        3.001783    3.688235    0.249862
     65          6           0        1.544867    3.788352    0.188624
     66          6           0        0.939167    3.114924   -1.050966
     67          8           0        1.317198    1.949330   -1.410388
     68          7           0       -0.026733    3.803707   -1.698001
     69          1           0        1.124135    3.252477    1.046469
     70          1           0        1.246395    4.841739    0.252615
     71          1           0        3.554295    4.363626   -0.264125
     72          1           0       -0.299847    4.709183   -1.330194
     73          6           0       -0.853272    3.240458   -2.781166
     74          1           0       -0.863100    3.921282   -3.639416
     75          1           0       -0.421454    2.283768   -3.080662
     76          1           0       -1.873981    3.076216   -2.418198
     77          6           0        5.172060    2.802757    0.993442
     78          1           0        5.511130    3.046467    2.007070
     79          1           0        5.584902    1.821156    0.738694
     80          1           0        5.572490    3.551329    0.301475
     81         29           0        0.668806    0.219918   -0.115886
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974189      0.0703605      0.0644850
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5154.5670535408 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33945 LenP2D=  123252.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000109    0.000017    0.000036 Ang=   0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47957235     A.U. after   11 cycles
            NFock= 11  Conv=0.29D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33945 LenP2D=  123252.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000065    0.000000157    0.000001967
      3        6          -0.000000593   -0.000014096    0.000004107
      4        6          -0.000002041    0.000009378   -0.000001433
      5        7           0.000000252    0.000009358   -0.000005415
      6        6          -0.000000483   -0.000007914    0.000007733
      7        7           0.000000852    0.000013451   -0.000000264
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000077   -0.000004947    0.000000074
     10        6          -0.000000359    0.000004277   -0.000001734
     11        6           0.000003609   -0.000002525    0.000012814
     12        8           0.000003674    0.000004502   -0.000007937
     13        8           0.000008963    0.000002925   -0.000008750
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000002212    0.000000057   -0.000001728
     16        6           0.000000922    0.000008387    0.000010974
     17        6           0.000003546   -0.000001929   -0.000006482
     18        7          -0.000000349   -0.000006427   -0.000007479
     19        6           0.000010283    0.000003998    0.000007475
     20        7          -0.000026503    0.000000289   -0.000000028
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000002353    0.000000532    0.000000416
     23        6          -0.000004000    0.000005806   -0.000006677
     24        6           0.000003705    0.000002543    0.000005613
     25        7           0.000000599   -0.000008406    0.000001339
     26        6           0.000003005    0.000007513    0.000002358
     27        7          -0.000003708   -0.000011284   -0.000007884
     28        1           0.000000030    0.000000686   -0.000000289
     29        1           0.000000175    0.000000036   -0.000000339
     30        1           0.000000143    0.000000802    0.000000049
     31        1          -0.000000198    0.000000152    0.000000561
     32        1          -0.000000442   -0.000000005   -0.000000094
     33        1           0.000000353   -0.000000972   -0.000000466
     34        1          -0.000000528    0.000000804   -0.000001035
     35        1           0.000000176    0.000000461    0.000000149
     36        1           0.000000115    0.000000034   -0.000000024
     37        1           0.000000061   -0.000000461   -0.000000379
     38        1          -0.000000351   -0.000000512   -0.000000398
     39        1          -0.000000588    0.000000200   -0.000000169
     40        1           0.000000143    0.000000134   -0.000000067
     41        1          -0.000000111   -0.000000052    0.000000179
     42        1          -0.000000374   -0.000000748   -0.000000335
     43        1           0.000000132   -0.000000004    0.000000072
     44        1           0.000000237   -0.000000046    0.000000205
     45        1           0.000000270   -0.000000169    0.000000461
     46        1          -0.000000269   -0.000000596    0.000000429
     47        1          -0.000000071    0.000000355   -0.000000406
     48        1          -0.000000625   -0.000001018   -0.000000674
     49        1          -0.000001771   -0.000000706   -0.000000644
     50        1          -0.000001791   -0.000001466   -0.000000431
     51        1          -0.000000083   -0.000000583   -0.000000128
     52        1          -0.000000219    0.000000380   -0.000000045
     53        1          -0.000000491    0.000000095    0.000000036
     54        1          -0.000000564    0.000000277   -0.000000229
     55        1           0.000000244   -0.000000704    0.000000029
     56        1          -0.000002305   -0.000000161    0.000002402
     57        1          -0.000000157    0.000001063    0.000000960
     58        1          -0.000000821   -0.000000314   -0.000000135
     59        8          -0.000009550    0.000000087   -0.000001404
     60        1          -0.000015390   -0.000010534    0.000006557
     61        1           0.000011149    0.000010123   -0.000004592
     62        6          -0.000005974   -0.000000272   -0.000004345
     63        8           0.000008688    0.000006102   -0.000007135
     64        7           0.000001826    0.000000133    0.000007609
     65        6          -0.000001252    0.000000182   -0.000000357
     66        6           0.000002657    0.000008000   -0.000004235
     67        8          -0.000005811   -0.000000499    0.000002913
     68        7          -0.000003179   -0.000002503    0.000004042
     69        1          -0.000001541   -0.000001803   -0.000000249
     70        1          -0.000000248    0.000000256   -0.000001214
     71        1          -0.000000509   -0.000000659   -0.000000778
     72        1           0.000003303   -0.000002371    0.000001152
     73        6           0.000001705   -0.000000160   -0.000001623
     74        1          -0.000002092   -0.000000005   -0.000002097
     75        1           0.000000611   -0.000000593    0.000001242
     76        1          -0.000000506    0.000002328    0.000000566
     77        6           0.000000297   -0.000000974    0.000001079
     78        1          -0.000000841    0.000000730    0.000000736
     79        1           0.000001116    0.000000084    0.000000534
     80        1           0.000000129    0.000000135    0.000000707
     81       29           0.000016840   -0.000018515    0.000003016
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000026503 RMS     0.000004475

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000024497 RMS     0.000002415
 Search for a local minimum.
 Step number  40 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40
 DE=  4.94D-08 DEPred=-4.39D-08 R=-1.12D+00
 Trust test=-1.12D+00 RLast= 4.20D-03 DXMaxT set to 5.63D-02
 ITU= -1 -1 -1 -1 -1  0  0  0  1  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  0
     Eigenvalues ---    0.00057   0.00141   0.00200   0.00229   0.00230
     Eigenvalues ---    0.00232   0.00233   0.00326   0.00386   0.00441
     Eigenvalues ---    0.00474   0.00527   0.00532   0.00579   0.00712
     Eigenvalues ---    0.00781   0.00859   0.00964   0.01038   0.01295
     Eigenvalues ---    0.01322   0.01391   0.01402   0.01465   0.01560
     Eigenvalues ---    0.01632   0.01697   0.01717   0.01814   0.01838
     Eigenvalues ---    0.01873   0.01954   0.02006   0.02107   0.02155
     Eigenvalues ---    0.02206   0.02242   0.02293   0.02295   0.02357
     Eigenvalues ---    0.02453   0.02585   0.02671   0.02979   0.03304
     Eigenvalues ---    0.03567   0.03684   0.03837   0.03954   0.04036
     Eigenvalues ---    0.04094   0.04160   0.04342   0.04537   0.04626
     Eigenvalues ---    0.04717   0.04761   0.05021   0.05117   0.05312
     Eigenvalues ---    0.05360   0.05372   0.05380   0.05398   0.05407
     Eigenvalues ---    0.05426   0.05441   0.05489   0.05516   0.05519
     Eigenvalues ---    0.05545   0.05687   0.06332   0.06483   0.06865
     Eigenvalues ---    0.06998   0.07104   0.07399   0.07479   0.07618
     Eigenvalues ---    0.07771   0.08087   0.08300   0.08849   0.08984
     Eigenvalues ---    0.09349   0.09441   0.09502   0.09617   0.10080
     Eigenvalues ---    0.10348   0.10650   0.11834   0.12192   0.12538
     Eigenvalues ---    0.12836   0.12956   0.12989   0.13284   0.13788
     Eigenvalues ---    0.14047   0.14428   0.15283   0.15877   0.15934
     Eigenvalues ---    0.15981   0.15983   0.15989   0.15991   0.15997
     Eigenvalues ---    0.15997   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16002
     Eigenvalues ---    0.16005   0.16007   0.16008   0.16015   0.16019
     Eigenvalues ---    0.16025   0.16028   0.16052   0.16086   0.16109
     Eigenvalues ---    0.16206   0.16245   0.18255   0.19176   0.20101
     Eigenvalues ---    0.21130   0.21251   0.21789   0.22049   0.22166
     Eigenvalues ---    0.22302   0.22823   0.23059   0.23095   0.23455
     Eigenvalues ---    0.23538   0.23662   0.24053   0.24393   0.24699
     Eigenvalues ---    0.24968   0.25256   0.25309   0.25952   0.27300
     Eigenvalues ---    0.27742   0.28092   0.28117   0.28197   0.28207
     Eigenvalues ---    0.29427   0.30542   0.31419   0.31448   0.31664
     Eigenvalues ---    0.32480   0.33596   0.33629   0.33643   0.33688
     Eigenvalues ---    0.33694   0.33751   0.33764   0.33768   0.33825
     Eigenvalues ---    0.33862   0.33979   0.33983   0.34025   0.34043
     Eigenvalues ---    0.34052   0.34059   0.34087   0.34094   0.34102
     Eigenvalues ---    0.34120   0.34165   0.34173   0.34176   0.34203
     Eigenvalues ---    0.34231   0.34239   0.34261   0.34291   0.34330
     Eigenvalues ---    0.34604   0.35080   0.35264   0.35997   0.36307
     Eigenvalues ---    0.36312   0.36332   0.36352   0.36368   0.39101
     Eigenvalues ---    0.39226   0.39723   0.42399   0.42511   0.42687
     Eigenvalues ---    0.45102   0.45159   0.45231   0.45493   0.45594
     Eigenvalues ---    0.45608   0.45701   0.45736   0.48716   0.48950
     Eigenvalues ---    0.49042   0.49258   0.49387   0.54832   0.54990
     Eigenvalues ---    0.55084   0.55476   0.55782   0.71216   0.71694
     Eigenvalues ---    0.745691000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-7.43078769D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.01090    0.40862   -0.61137    0.02647    0.16538
 Iteration  1 RMS(Cart)=  0.00030927 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69442   0.00000   0.00000   0.00000   0.00000  -7.69442
    Y1        4.79977   0.00000   0.00000   0.00000   0.00000   4.79977
    Z1        6.72645   0.00000   0.00000   0.00000   0.00000   6.72645
    X8       -9.88385   0.00000   0.00000   0.00000   0.00000  -9.88385
    Y8        1.69844   0.00000   0.00000   0.00000   0.00000   1.69844
    Z8        0.27733   0.00000   0.00000   0.00000   0.00000   0.27733
   X14       -4.28473   0.00000   0.00000   0.00000   0.00000  -4.28473
   Y14        8.00831   0.00000   0.00000   0.00000   0.00000   8.00831
   Z14       -5.63746   0.00000   0.00000   0.00000   0.00000  -5.63746
   X21        8.85533   0.00000   0.00000   0.00000   0.00000   8.85533
   Y21        7.56519   0.00000   0.00000   0.00000   0.00000   7.56519
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93424   0.00000   0.00000   0.00000   0.00000   2.93424
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07052   0.00000   0.00000   0.00000   0.00000   2.07051
    R4        2.07565   0.00000   0.00000   0.00000   0.00000   2.07565
    R5        2.84174   0.00000   0.00000   0.00000   0.00000   2.84173
    R6        2.06977   0.00000   0.00000   0.00000   0.00000   2.06977
    R7        2.07907   0.00000   0.00000   0.00000   0.00000   2.07907
    R8        2.62253   0.00000   0.00000   0.00000  -0.00001   2.62252
    R9        2.65277   0.00000   0.00001   0.00000   0.00001   2.65278
   R10        2.65542   0.00000   0.00001   0.00000   0.00001   2.65543
   R11        2.03820   0.00000   0.00000   0.00000   0.00000   2.03821
   R12        2.59811   0.00000  -0.00001   0.00000  -0.00001   2.59810
   R13        1.91209   0.00000   0.00000   0.00000   0.00000   1.91209
   R14        2.53280   0.00000   0.00000   0.00000   0.00000   2.53280
   R15        2.03581   0.00000   0.00000   0.00000   0.00000   2.03581
   R16        4.14307   0.00001  -0.00007   0.00003  -0.00003   4.14303
   R17        2.91817   0.00000   0.00000   0.00000   0.00000   2.91818
   R18        2.07372   0.00000   0.00000   0.00000   0.00000   2.07372
   R19        2.07659   0.00000   0.00000   0.00000   0.00000   2.07659
   R20        2.07490   0.00000   0.00000   0.00000   0.00000   2.07490
   R21        2.93113   0.00000  -0.00002   0.00000  -0.00002   2.93111
   R22        2.07606   0.00000   0.00000   0.00000   0.00000   2.07607
   R23        2.07338   0.00000   0.00000   0.00000   0.00000   2.07338
   R24        2.87170   0.00000   0.00002  -0.00001   0.00001   2.87171
   R25        2.06922   0.00000   0.00000   0.00000   0.00000   2.06922
   R26        2.07529   0.00000   0.00000   0.00000   0.00000   2.07529
   R27        2.38316   0.00000   0.00000   0.00003   0.00003   2.38319
   R28        2.56313   0.00000  -0.00001  -0.00003  -0.00004   2.56310
   R29        4.43978  -0.00001   0.00011  -0.00116  -0.00105   4.43873
   R30        2.13204  -0.00001   0.00000   0.00014   0.00014   2.13218
   R31        2.91887   0.00000  -0.00001   0.00000  -0.00001   2.91886
   R32        2.07162   0.00000   0.00000   0.00000   0.00000   2.07163
   R33        2.07045   0.00000   0.00000   0.00000   0.00000   2.07045
   R34        2.07381   0.00000   0.00000   0.00000   0.00000   2.07381
   R35        2.84785   0.00000   0.00000  -0.00001   0.00000   2.84785
   R36        2.07919   0.00000   0.00000   0.00000   0.00000   2.07919
   R37        2.08006   0.00000   0.00000   0.00000   0.00000   2.08006
   R38        2.61918   0.00000  -0.00001   0.00000  -0.00001   2.61917
   R39        2.65719   0.00000   0.00001   0.00001   0.00002   2.65721
   R40        2.65533   0.00000   0.00001  -0.00001   0.00000   2.65533
   R41        2.03538   0.00000   0.00000   0.00000   0.00000   2.03538
   R42        2.59539   0.00000   0.00000   0.00000   0.00000   2.59539
   R43        1.91295   0.00000   0.00000   0.00000   0.00000   1.91295
   R44        2.53351   0.00000   0.00000   0.00000  -0.00001   2.53350
   R45        2.03983   0.00000   0.00000   0.00000   0.00000   2.03983
   R46        3.92376   0.00000   0.00000   0.00006   0.00006   3.92382
   R47        2.91560   0.00000  -0.00001   0.00000  -0.00001   2.91559
   R48        2.07277   0.00000   0.00000   0.00000   0.00000   2.07277
   R49        2.07249   0.00000   0.00000   0.00000   0.00000   2.07249
   R50        2.07029   0.00000   0.00000   0.00000   0.00000   2.07029
   R51        2.84350   0.00000   0.00000   0.00000   0.00000   2.84350
   R52        2.07907   0.00000   0.00000   0.00000   0.00000   2.07907
   R53        2.07915   0.00000   0.00000   0.00000   0.00000   2.07915
   R54        2.62001   0.00000   0.00000   0.00000  -0.00001   2.62001
   R55        2.65557   0.00000   0.00000   0.00001   0.00001   2.65559
   R56        2.64697   0.00000   0.00001   0.00000   0.00001   2.64697
   R57        2.03451   0.00000   0.00000   0.00000   0.00000   2.03451
   R58        2.59493   0.00000   0.00001   0.00000   0.00000   2.59493
   R59        1.91300   0.00000   0.00000   0.00000   0.00000   1.91300
   R60        2.52765   0.00000  -0.00001   0.00000  -0.00001   2.52764
   R61        2.03486   0.00000   0.00000   0.00000   0.00000   2.03486
   R62        3.78728   0.00000   0.00005  -0.00005   0.00001   3.78729
   R63        1.85483   0.00000   0.00001   0.00001   0.00002   1.85485
   R64        2.47351  -0.00002   0.00000  -0.00023  -0.00023   2.47327
   R65        3.62744   0.00000  -0.00003   0.00000  -0.00003   3.62741
   R66        2.38230   0.00000   0.00001   0.00000   0.00001   2.38231
   R67        2.60133   0.00000  -0.00001   0.00000  -0.00001   2.60133
   R68        2.87365   0.00000   0.00000   0.00000   0.00000   2.87366
   R69        6.33024   0.00000  -0.00006  -0.00044  -0.00050   6.32974
   R70        2.76209   0.00000   0.00000   0.00000   0.00001   2.76210
   R71        1.91377   0.00000   0.00000   0.00000   0.00000   1.91377
   R72        2.90118   0.00000  -0.00001   0.00000  -0.00001   2.90118
   R73        2.07016   0.00000   0.00000   0.00000   0.00000   2.07016
   R74        2.07251   0.00000   0.00000   0.00000   0.00000   2.07251
   R75        2.41316   0.00000   0.00000  -0.00001   0.00000   2.41316
   R76        2.55361   0.00000  -0.00001   0.00001   0.00000   2.55360
   R77        4.26217  -0.00001  -0.00028   0.00001  -0.00027   4.26190
   R78        1.91764   0.00000   0.00000   0.00000   0.00000   1.91764
   R79        2.78609   0.00000   0.00001   0.00000   0.00001   2.78610
   R80        2.07027   0.00000   0.00000   0.00000   0.00000   2.07027
   R81        2.06268   0.00000   0.00000   0.00000   0.00000   2.06268
   R82        2.07058   0.00000   0.00000   0.00000   0.00000   2.07058
   R83        2.07165   0.00000   0.00000   0.00000   0.00000   2.07165
   R84        2.06912   0.00000   0.00000   0.00000   0.00000   2.06912
   R85        2.06968   0.00000   0.00000   0.00000   0.00000   2.06968
    A1        1.92440   0.00000  -0.00001   0.00001   0.00000   1.92440
    A2        1.93308   0.00000   0.00001   0.00000   0.00000   1.93308
    A3        1.95052   0.00000  -0.00001   0.00000   0.00000   1.95052
    A4        1.88908   0.00000   0.00000   0.00000   0.00000   1.88908
    A5        1.87805   0.00000   0.00001  -0.00001   0.00001   1.87805
    A6        1.88662   0.00000   0.00000   0.00000   0.00000   1.88662
    A7        1.98202  -0.00001   0.00000  -0.00002  -0.00001   1.98200
    A8        1.90723   0.00000   0.00000   0.00000   0.00000   1.90724
    A9        1.90842   0.00000  -0.00001   0.00000   0.00000   1.90842
   A10        1.88388   0.00000   0.00001   0.00000   0.00002   1.88390
   A11        1.92117   0.00000  -0.00001   0.00001  -0.00001   1.92116
   A12        1.85679   0.00000   0.00000   0.00000   0.00000   1.85679
   A13        2.30776   0.00000   0.00003   0.00000   0.00004   2.30780
   A14        2.14463   0.00000  -0.00003   0.00000  -0.00003   2.14460
   A15        1.83055   0.00000   0.00000   0.00000  -0.00001   1.83055
   A16        1.91790   0.00000   0.00000   0.00000   0.00001   1.91791
   A17        2.24090   0.00000  -0.00001   0.00000  -0.00002   2.24089
   A18        2.12437   0.00000   0.00001   0.00000   0.00001   2.12438
   A19        1.89561   0.00000   0.00000   0.00000   0.00000   1.89561
   A20        2.19133   0.00000   0.00000   0.00000   0.00000   2.19132
   A21        2.19625   0.00000   0.00000   0.00000   0.00000   2.19625
   A22        1.92297   0.00000   0.00001   0.00000   0.00000   1.92298
   A23        2.16157   0.00000  -0.00001   0.00000   0.00000   2.16156
   A24        2.19865   0.00000   0.00000   0.00000   0.00000   2.19865
   A25        1.85773   0.00000  -0.00001   0.00000  -0.00001   1.85773
   A26        2.23148   0.00000  -0.00004  -0.00005  -0.00009   2.23139
   A27        2.18871   0.00001   0.00004   0.00006   0.00011   2.18882
   A28        1.93997   0.00000   0.00000   0.00000   0.00000   1.93997
   A29        1.93544   0.00000   0.00000   0.00000   0.00000   1.93544
   A30        1.93094   0.00000   0.00000   0.00000   0.00000   1.93094
   A31        1.88943   0.00000   0.00000   0.00000  -0.00001   1.88943
   A32        1.88300   0.00000   0.00000   0.00000   0.00000   1.88300
   A33        1.88306   0.00000   0.00000   0.00000   0.00000   1.88306
   A34        1.97200   0.00000  -0.00001   0.00001   0.00000   1.97200
   A35        1.91437   0.00000   0.00000   0.00000   0.00000   1.91436
   A36        1.91280   0.00000   0.00000   0.00000   0.00000   1.91280
   A37        1.89444   0.00000   0.00001  -0.00001   0.00000   1.89444
   A38        1.89466   0.00000   0.00001   0.00000   0.00001   1.89468
   A39        1.87283   0.00000  -0.00001   0.00000  -0.00001   1.87283
   A40        1.93042   0.00000   0.00001   0.00001   0.00002   1.93044
   A41        1.93805   0.00000   0.00000   0.00000   0.00000   1.93805
   A42        1.90519   0.00000   0.00002  -0.00001   0.00002   1.90521
   A43        1.90535   0.00000  -0.00001   0.00000  -0.00001   1.90533
   A44        1.89229   0.00000  -0.00001  -0.00001  -0.00002   1.89227
   A45        1.89156   0.00000  -0.00001   0.00001   0.00000   1.89156
   A46        2.14144   0.00000  -0.00001  -0.00002  -0.00002   2.14141
   A47        2.01097   0.00000   0.00000   0.00002   0.00002   2.01099
   A48        2.12974   0.00000   0.00001   0.00000   0.00000   2.12974
   A49        1.77392  -0.00001  -0.00003   0.00006   0.00003   1.77395
   A50        1.91108   0.00001   0.00003  -0.00008  -0.00004   1.91104
   A51        1.93724   0.00000   0.00000   0.00000   0.00000   1.93724
   A52        1.92171   0.00000   0.00000   0.00000   0.00000   1.92171
   A53        1.94225   0.00000   0.00001   0.00000   0.00000   1.94226
   A54        1.88849   0.00000  -0.00001   0.00000  -0.00001   1.88849
   A55        1.89203   0.00000  -0.00001   0.00000   0.00000   1.89202
   A56        1.88029   0.00000   0.00000   0.00000   0.00001   1.88029
   A57        1.97818   0.00000   0.00002  -0.00001   0.00001   1.97819
   A58        1.90050   0.00000   0.00000   0.00000  -0.00001   1.90049
   A59        1.90704   0.00000   0.00000   0.00001   0.00001   1.90705
   A60        1.90218   0.00000  -0.00001   0.00000  -0.00001   1.90217
   A61        1.91469   0.00000  -0.00001   0.00000   0.00000   1.91469
   A62        1.85730   0.00000   0.00000   0.00001   0.00000   1.85730
   A63        2.31752   0.00000   0.00004  -0.00001   0.00004   2.31755
   A64        2.13869   0.00000  -0.00004   0.00000  -0.00004   2.13865
   A65        1.82681   0.00000   0.00000   0.00001   0.00000   1.82681
   A66        1.91239   0.00000   0.00000   0.00000   0.00000   1.91240
   A67        2.24859   0.00000   0.00000   0.00000   0.00000   2.24859
   A68        2.12158   0.00000   0.00000   0.00000   0.00000   2.12158
   A69        1.90719   0.00000   0.00000  -0.00001  -0.00001   1.90718
   A70        2.18824   0.00000   0.00000   0.00000   0.00000   2.18824
   A71        2.18710   0.00000   0.00000   0.00001   0.00001   2.18711
   A72        1.90675   0.00000   0.00000   0.00001   0.00001   1.90676
   A73        2.19729   0.00000  -0.00001  -0.00001  -0.00001   2.19728
   A74        2.17767   0.00000   0.00000   0.00000   0.00000   2.17767
   A75        1.87159   0.00000   0.00000   0.00000   0.00000   1.87159
   A76        2.18181   0.00001   0.00005   0.00002   0.00007   2.18188
   A77        2.20289  -0.00001  -0.00001  -0.00001  -0.00002   2.20287
   A78        1.94204   0.00000   0.00000   0.00000   0.00000   1.94204
   A79        1.94118   0.00000   0.00001   0.00000   0.00001   1.94119
   A80        1.92474   0.00000   0.00000   0.00000   0.00000   1.92475
   A81        1.89045   0.00000  -0.00001   0.00000  -0.00001   1.89044
   A82        1.87759   0.00000   0.00000   0.00000   0.00000   1.87759
   A83        1.88566   0.00000   0.00000   0.00000   0.00000   1.88565
   A84        1.96321   0.00000   0.00002   0.00000   0.00001   1.96322
   A85        1.90759   0.00000   0.00000   0.00000   0.00000   1.90759
   A86        1.90601   0.00000   0.00000   0.00000   0.00000   1.90601
   A87        1.91145   0.00000  -0.00001   0.00000  -0.00001   1.91144
   A88        1.91580   0.00000  -0.00001   0.00000  -0.00001   1.91578
   A89        1.85673   0.00000   0.00000   0.00000   0.00000   1.85673
   A90        2.30737   0.00000   0.00004   0.00000   0.00003   2.30740
   A91        2.14750   0.00000  -0.00004   0.00000  -0.00004   2.14747
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   D161       0.04192   0.00000   0.00003   0.00001   0.00003   0.04196
   D162      -2.51601   0.00000   0.00005   0.00015   0.00021  -2.51580
   D163       1.92546   0.00000   0.00012  -0.00032  -0.00020   1.92526
   D164       0.02737   0.00000   0.00017  -0.00026  -0.00008   0.02729
   D165      -1.30746   0.00000   0.00017  -0.00029  -0.00013  -1.30759
   D166      -2.59956   0.00000   0.00008  -0.00037  -0.00029  -2.59984
   D167      -0.41815   0.00000   0.00015  -0.00010   0.00005  -0.41809
   D168      -2.31623   0.00000   0.00021  -0.00004   0.00017  -2.31606
   D169       2.63212   0.00000   0.00020  -0.00007   0.00012   2.63225
   D170       1.34003   0.00000   0.00012  -0.00015  -0.00003   1.33999
   D171       0.86695   0.00000  -0.00006  -0.00005  -0.00011   0.86684
   D172      -2.29362   0.00000   0.00001  -0.00006  -0.00005  -2.29367
   D173       0.03278   0.00000   0.00012   0.00000   0.00012   0.03289
   D174      -3.11794   0.00000  -0.00008  -0.00003  -0.00011  -3.11805
   D175      -3.09088   0.00000   0.00006   0.00001   0.00006  -3.09082
   D176       0.04159   0.00000  -0.00014  -0.00002  -0.00016   0.04142
   D177      -1.14096   0.00000  -0.00001   0.00000  -0.00002  -1.14097
   D178       0.90046   0.00000  -0.00001   0.00000  -0.00002   0.90044
   D179       3.02782   0.00000  -0.00002  -0.00001  -0.00002   3.02780
   D180       1.98273   0.00000   0.00005  -0.00001   0.00004   1.98277
   D181      -2.25904   0.00000   0.00005  -0.00001   0.00004  -2.25900
   D182      -0.13167   0.00000   0.00005  -0.00002   0.00003  -0.13164
   D183       3.09756   0.00001  -0.00004   0.00016   0.00012   3.09768
   D184       1.38211   0.00000  -0.00004   0.00012   0.00008   1.38218
   D185      -1.63205   0.00000  -0.00005   0.00010   0.00005  -1.63200
   D186      -0.17271   0.00000  -0.00005   0.00007   0.00002  -0.17269
   D187      -1.69338   0.00000  -0.00012   0.00000  -0.00012  -1.69350
   D188       0.34427   0.00000  -0.00013   0.00001  -0.00012   0.34415
   D189       2.41121   0.00000  -0.00013   0.00001  -0.00012   2.41108
   D190       1.45732   0.00000   0.00008   0.00003   0.00011   1.45743
   D191      -2.78822   0.00000   0.00007   0.00004   0.00011  -2.78811
   D192      -0.72127   0.00000   0.00007   0.00004   0.00010  -0.72117
   D193       0.80190   0.00000  -0.00002   0.00011   0.00009   0.80199
   D194      -2.37283   0.00000  -0.00003   0.00006   0.00003  -2.37279
   D195      -1.26639   0.00000  -0.00001   0.00010   0.00008  -1.26630
   D196       1.84208   0.00000  -0.00003   0.00005   0.00003   1.84210
   D197       2.96520   0.00000  -0.00001   0.00009   0.00008   2.96529
   D198      -0.20952   0.00000  -0.00002   0.00005   0.00003  -0.20949
   D199       1.24510   0.00000  -0.00004  -0.00020  -0.00024   1.24486
   D200      -1.86118   0.00000  -0.00003  -0.00015  -0.00018  -1.86137
   D201      -0.00940   0.00000   0.00004   0.00002   0.00006  -0.00934
   D202      -2.98121   0.00000   0.00008  -0.00001   0.00007  -2.98114
   D203       3.09830   0.00000   0.00003  -0.00003   0.00000   3.09830
   D204       0.12649   0.00000   0.00007  -0.00006   0.00002   0.12650
   D205       2.01253   0.00000   0.00018   0.00010   0.00028   2.01281
   D206      -2.66974   0.00000   0.00010   0.00011   0.00021  -2.66954
   D207       0.32691   0.00000   0.00010   0.00009   0.00019   0.32710
   D208      -1.26995   0.00000   0.00005   0.00004   0.00009  -1.26985
   D209      -2.27862   0.00000   0.00001  -0.00008  -0.00007  -2.27869
   D210      -0.19008   0.00000   0.00002  -0.00009  -0.00007  -0.19015
   D211       1.88737   0.00000   0.00000  -0.00009  -0.00009   1.88728
   D212       1.03100   0.00000   0.00005  -0.00011  -0.00006   1.03094
   D213       3.11953   0.00000   0.00006  -0.00012  -0.00006   3.11947
   D214      -1.08620   0.00000   0.00004  -0.00012  -0.00008  -1.08627
         Item               Value     Threshold  Converged?
 Maximum Force            0.000024     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001537     0.001800     YES
 RMS     Displacement     0.000309     0.001200     YES
 Predicted change in Energy=-2.170088D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.0717         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                 2.5399         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 3.5595         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -5.2303         -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 0.8988         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 0.1468         -DE/DX =    0.0                 !
 ! X14   R(14,-1)               -2.2674         -DE/DX =    0.0                 !
 ! Y14   R(14,-2)                4.2378         -DE/DX =    0.0                 !
 ! Z14   R(14,-3)               -2.9832         -DE/DX =    0.0                 !
 ! X21   R(21,-1)                4.686          -DE/DX =    0.0                 !
 ! Y21   R(21,-2)                4.0033         -DE/DX =    0.0                 !
 ! Z21   R(21,-3)                1.4882         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5527         -DE/DX =    0.0                 !
 ! R2    R(1,28)                 1.0964         -DE/DX =    0.0                 !
 ! R3    R(1,29)                 1.0957         -DE/DX =    0.0                 !
 ! R4    R(1,30)                 1.0984         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5038         -DE/DX =    0.0                 !
 ! R6    R(2,31)                 1.0953         -DE/DX =    0.0                 !
 ! R7    R(2,32)                 1.1002         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3878         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4038         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4052         -DE/DX =    0.0                 !
 ! R11   R(4,33)                 1.0786         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3749         -DE/DX =    0.0                 !
 ! R13   R(5,34)                 1.0118         -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.3403         -DE/DX =    0.0                 !
 ! R15   R(6,35)                 1.0773         -DE/DX =    0.0                 !
 ! R16   R(7,81)                 2.1924         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5442         -DE/DX =    0.0                 !
 ! R18   R(8,36)                 1.0974         -DE/DX =    0.0                 !
 ! R19   R(8,37)                 1.0989         -DE/DX =    0.0                 !
 ! R20   R(8,38)                 1.098          -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.5511         -DE/DX =    0.0                 !
 ! R22   R(9,39)                 1.0986         -DE/DX =    0.0                 !
 ! R23   R(9,40)                 1.0972         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.5196         -DE/DX =    0.0                 !
 ! R25   R(10,41)                1.095          -DE/DX =    0.0                 !
 ! R26   R(10,42)                1.0982         -DE/DX =    0.0                 !
 ! R27   R(11,12)                1.2611         -DE/DX =    0.0                 !
 ! R28   R(11,13)                1.3564         -DE/DX =    0.0                 !
 ! R29   R(12,60)                2.3494         -DE/DX =    0.0                 !
 ! R30   R(13,61)                1.1282         -DE/DX =    0.0                 !
 ! R31   R(14,15)                1.5446         -DE/DX =    0.0                 !
 ! R32   R(14,43)                1.0963         -DE/DX =    0.0                 !
 ! R33   R(14,44)                1.0956         -DE/DX =    0.0                 !
 ! R34   R(14,45)                1.0974         -DE/DX =    0.0                 !
 ! R35   R(15,16)                1.507          -DE/DX =    0.0                 !
 ! R36   R(15,46)                1.1003         -DE/DX =    0.0                 !
 ! R37   R(15,47)                1.1007         -DE/DX =    0.0                 !
 ! R38   R(16,17)                1.386          -DE/DX =    0.0                 !
 ! R39   R(16,18)                1.4061         -DE/DX =    0.0                 !
 ! R40   R(17,20)                1.4051         -DE/DX =    0.0                 !
 ! R41   R(17,48)                1.0771         -DE/DX =    0.0                 !
 ! R42   R(18,19)                1.3734         -DE/DX =    0.0                 !
 ! R43   R(18,49)                1.0123         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3407         -DE/DX =    0.0                 !
 ! R45   R(19,50)                1.0794         -DE/DX =    0.0                 !
 ! R46   R(20,81)                2.0764         -DE/DX =    0.0                 !
 ! R47   R(21,22)                1.5429         -DE/DX =    0.0                 !
 ! R48   R(21,51)                1.0969         -DE/DX =    0.0                 !
 ! R49   R(21,52)                1.0967         -DE/DX =    0.0                 !
 ! R50   R(21,53)                1.0956         -DE/DX =    0.0                 !
 ! R51   R(22,23)                1.5047         -DE/DX =    0.0                 !
 ! R52   R(22,54)                1.1002         -DE/DX =    0.0                 !
 ! R53   R(22,55)                1.1002         -DE/DX =    0.0                 !
 ! R54   R(23,24)                1.3865         -DE/DX =    0.0                 !
 ! R55   R(23,25)                1.4053         -DE/DX =    0.0                 !
 ! R56   R(24,27)                1.4007         -DE/DX =    0.0                 !
 ! R57   R(24,56)                1.0766         -DE/DX =    0.0                 !
 ! R58   R(25,26)                1.3732         -DE/DX =    0.0                 !
 ! R59   R(25,57)                1.0123         -DE/DX =    0.0                 !
 ! R60   R(26,27)                1.3376         -DE/DX =    0.0                 !
 ! R61   R(26,58)                1.0768         -DE/DX =    0.0                 !
 ! R62   R(27,81)                2.0041         -DE/DX =    0.0                 !
 ! R63   R(59,60)                0.9815         -DE/DX =    0.0                 !
 ! R64   R(59,61)                1.3089         -DE/DX =    0.0                 !
 ! R65   R(59,81)                1.9196         -DE/DX =    0.0                 !
 ! R66   R(62,63)                1.2607         -DE/DX =    0.0                 !
 ! R67   R(62,64)                1.3766         -DE/DX =    0.0                 !
 ! R68   R(62,77)                1.5207         -DE/DX =    0.0                 !
 ! R69   R(63,81)                3.3498         -DE/DX =    0.0                 !
 ! R70   R(64,65)                1.4616         -DE/DX =    0.0                 !
 ! R71   R(64,71)                1.0127         -DE/DX =    0.0                 !
 ! R72   R(65,66)                1.5352         -DE/DX =    0.0                 !
 ! R73   R(65,69)                1.0955         -DE/DX =    0.0                 !
 ! R74   R(65,70)                1.0967         -DE/DX =    0.0                 !
 ! R75   R(66,67)                1.277          -DE/DX =    0.0                 !
 ! R76   R(66,68)                1.3513         -DE/DX =    0.0                 !
 ! R77   R(67,81)                2.2554         -DE/DX =    0.0                 !
 ! R78   R(68,72)                1.0148         -DE/DX =    0.0                 !
 ! R79   R(68,73)                1.4743         -DE/DX =    0.0                 !
 ! R80   R(73,74)                1.0955         -DE/DX =    0.0                 !
 ! R81   R(73,75)                1.0915         -DE/DX =    0.0                 !
 ! R82   R(73,76)                1.0957         -DE/DX =    0.0                 !
 ! R83   R(77,78)                1.0963         -DE/DX =    0.0                 !
 ! R84   R(77,79)                1.0949         -DE/DX =    0.0                 !
 ! R85   R(77,80)                1.0952         -DE/DX =    0.0                 !
 ! A1    A(2,1,28)             110.2598         -DE/DX =    0.0                 !
 ! A2    A(2,1,29)             110.7575         -DE/DX =    0.0                 !
 ! A3    A(2,1,30)             111.7568         -DE/DX =    0.0                 !
 ! A4    A(28,1,29)            108.2365         -DE/DX =    0.0                 !
 ! A5    A(28,1,30)            107.6041         -DE/DX =    0.0                 !
 ! A6    A(29,1,30)            108.0955         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              113.5612         -DE/DX =    0.0                 !
 ! A8    A(1,2,31)             109.2765         -DE/DX =    0.0                 !
 ! A9    A(1,2,32)             109.3443         -DE/DX =    0.0                 !
 ! A10   A(3,2,31)             107.9383         -DE/DX =    0.0                 !
 ! A11   A(3,2,32)             110.0747         -DE/DX =    0.0                 !
 ! A12   A(31,2,32)            106.386          -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              132.2249         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              122.8783         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.883          -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              109.8877         -DE/DX =    0.0                 !
 ! A17   A(3,4,33)             128.3943         -DE/DX =    0.0                 !
 ! A18   A(7,4,33)             121.7174         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              108.6102         -DE/DX =    0.0                 !
 ! A20   A(3,5,34)             125.5537         -DE/DX =    0.0                 !
 ! A21   A(6,5,34)             125.8359         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              110.1782         -DE/DX =    0.0                 !
 ! A23   A(5,6,35)             123.8486         -DE/DX =    0.0                 !
 ! A24   A(7,6,35)             125.9731         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              106.4402         -DE/DX =    0.0                 !
 ! A26   A(4,7,81)             127.8543         -DE/DX =    0.0                 !
 ! A27   A(6,7,81)             125.4041         -DE/DX =    0.0                 !
 ! A28   A(9,8,36)             111.1519         -DE/DX =    0.0                 !
 ! A29   A(9,8,37)             110.8928         -DE/DX =    0.0                 !
 ! A30   A(9,8,38)             110.6348         -DE/DX =    0.0                 !
 ! A31   A(36,8,37)            108.2566         -DE/DX =    0.0                 !
 ! A32   A(36,8,38)            107.888          -DE/DX =    0.0                 !
 ! A33   A(37,8,38)            107.8911         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             112.9873         -DE/DX =    0.0                 !
 ! A35   A(8,9,39)             109.6851         -DE/DX =    0.0                 !
 ! A36   A(8,9,40)             109.5954         -DE/DX =    0.0                 !
 ! A37   A(10,9,39)            108.5435         -DE/DX =    0.0                 !
 ! A38   A(10,9,40)            108.5563         -DE/DX =    0.0                 !
 ! A39   A(39,9,40)            107.3055         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            110.6049         -DE/DX =    0.0                 !
 ! A41   A(9,10,41)            111.0422         -DE/DX =    0.0                 !
 ! A42   A(9,10,42)            109.1594         -DE/DX =    0.0                 !
 ! A43   A(11,10,41)           109.1684         -DE/DX =    0.0                 !
 ! A44   A(11,10,42)           108.4201         -DE/DX =    0.0                 !
 ! A45   A(41,10,42)           108.3786         -DE/DX =    0.0                 !
 ! A46   A(10,11,12)           122.6953         -DE/DX =    0.0                 !
 ! A47   A(10,11,13)           115.2201         -DE/DX =    0.0                 !
 ! A48   A(12,11,13)           122.025          -DE/DX =    0.0                 !
 ! A49   A(11,12,60)           101.6379         -DE/DX =    0.0                 !
 ! A50   A(11,13,61)           109.4969         -DE/DX =    0.0                 !
 ! A51   A(15,14,43)           110.9957         -DE/DX =    0.0                 !
 ! A52   A(15,14,44)           110.1059         -DE/DX =    0.0                 !
 ! A53   A(15,14,45)           111.283          -DE/DX =    0.0                 !
 ! A54   A(43,14,44)           108.2028         -DE/DX =    0.0                 !
 ! A55   A(43,14,45)           108.4053         -DE/DX =    0.0                 !
 ! A56   A(44,14,45)           107.7326         -DE/DX =    0.0                 !
 ! A57   A(14,15,16)           113.3416         -DE/DX =    0.0                 !
 ! A58   A(14,15,46)           108.8904         -DE/DX =    0.0                 !
 ! A59   A(14,15,47)           109.2654         -DE/DX =    0.0                 !
 ! A60   A(16,15,46)           108.9871         -DE/DX =    0.0                 !
 ! A61   A(16,15,47)           109.7035         -DE/DX =    0.0                 !
 ! A62   A(46,15,47)           106.4155         -DE/DX =    0.0                 !
 ! A63   A(15,16,17)           132.784          -DE/DX =    0.0                 !
 ! A64   A(15,16,18)           122.5377         -DE/DX =    0.0                 !
 ! A65   A(17,16,18)           104.6682         -DE/DX =    0.0                 !
 ! A66   A(16,17,20)           109.5721         -DE/DX =    0.0                 !
 ! A67   A(16,17,48)           128.8348         -DE/DX =    0.0                 !
 ! A68   A(20,17,48)           121.5575         -DE/DX =    0.0                 !
 ! A69   A(16,18,19)           109.2738         -DE/DX =    0.0                 !
 ! A70   A(16,18,49)           125.3769         -DE/DX =    0.0                 !
 ! A71   A(19,18,49)           125.3115         -DE/DX =    0.0                 !
 ! A72   A(18,19,20)           109.2489         -DE/DX =    0.0                 !
 ! A73   A(18,19,50)           125.8955         -DE/DX =    0.0                 !
 ! A74   A(20,19,50)           124.7713         -DE/DX =    0.0                 !
 ! A75   A(17,20,19)           107.2343         -DE/DX =    0.0                 !
 ! A76   A(17,20,81)           125.0087         -DE/DX =    0.0                 !
 ! A77   A(19,20,81)           126.2164         -DE/DX =    0.0                 !
 ! A78   A(22,21,51)           111.2709         -DE/DX =    0.0                 !
 ! A79   A(22,21,52)           111.2217         -DE/DX =    0.0                 !
 ! A80   A(22,21,53)           110.2797         -DE/DX =    0.0                 !
 ! A81   A(51,21,52)           108.3148         -DE/DX =    0.0                 !
 ! A82   A(51,21,53)           107.5778         -DE/DX =    0.0                 !
 ! A83   A(52,21,53)           108.0402         -DE/DX =    0.0                 !
 ! A84   A(21,22,23)           112.4834         -DE/DX =    0.0                 !
 ! A85   A(21,22,54)           109.2966         -DE/DX =    0.0                 !
 ! A86   A(21,22,55)           109.2064         -DE/DX =    0.0                 !
 ! A87   A(23,22,54)           109.5179         -DE/DX =    0.0                 !
 ! A88   A(23,22,55)           109.767          -DE/DX =    0.0                 !
 ! A89   A(54,22,55)           106.3826         -DE/DX =    0.0                 !
 ! A90   A(22,23,24)           132.2023         -DE/DX =    0.0                 !
 ! A91   A(22,23,25)           123.0429         -DE/DX =    0.0                 !
 ! A92   A(24,23,25)           104.754          -DE/DX =    0.0                 !
 ! A93   A(23,24,27)           109.4991         -DE/DX =    0.0                 !
 ! A94   A(23,24,56)           129.1773         -DE/DX =    0.0                 !
 ! A95   A(27,24,56)           121.32           -DE/DX =    0.0                 !
 ! A96   A(23,25,26)           109.0217         -DE/DX =    0.0                 !
 ! A97   A(23,25,57)           125.4732         -DE/DX =    0.0                 !
 ! A98   A(26,25,57)           125.5019         -DE/DX =    0.0                 !
 ! A99   A(25,26,27)           109.384          -DE/DX =    0.0                 !
 ! A100  A(25,26,58)           126.0102         -DE/DX =    0.0                 !
 ! A101  A(27,26,58)           124.6045         -DE/DX =    0.0                 !
 ! A102  A(24,27,26)           107.3402         -DE/DX =    0.0                 !
 ! A103  A(24,27,81)           127.6817         -DE/DX =    0.0                 !
 ! A104  A(26,27,81)           124.8623         -DE/DX =    0.0                 !
 ! A105  A(60,59,61)           101.5445         -DE/DX =    0.0                 !
 ! A106  A(60,59,81)           114.9655         -DE/DX =    0.0                 !
 ! A107  A(61,59,81)           131.0494         -DE/DX =    0.0                 !
 ! A108  A(12,60,59)           115.4339         -DE/DX =    0.0                 !
 ! A109  A(63,62,64)           122.0531         -DE/DX =    0.0                 !
 ! A110  A(63,62,77)           121.8713         -DE/DX =    0.0                 !
 ! A111  A(64,62,77)           116.0673         -DE/DX =    0.0                 !
 ! A112  A(62,63,81)           115.0204         -DE/DX =    0.0                 !
 ! A113  A(62,64,65)           122.8392         -DE/DX =    0.0                 !
 ! A114  A(62,64,71)           118.678          -DE/DX =    0.0                 !
 ! A115  A(65,64,71)           118.4809         -DE/DX =    0.0                 !
 ! A116  A(64,65,66)           113.3932         -DE/DX =    0.0                 !
 ! A117  A(64,65,69)           108.4518         -DE/DX =    0.0                 !
 ! A118  A(64,65,70)           109.5491         -DE/DX =    0.0                 !
 ! A119  A(66,65,69)           105.437          -DE/DX =    0.0                 !
 ! A120  A(66,65,70)           111.1649         -DE/DX =    0.0                 !
 ! A121  A(69,65,70)           108.6405         -DE/DX =    0.0                 !
 ! A122  A(65,66,67)           120.7202         -DE/DX =    0.0                 !
 ! A123  A(65,66,68)           116.4254         -DE/DX =    0.0                 !
 ! A124  A(67,66,68)           122.8255         -DE/DX =    0.0                 !
 ! A125  A(66,67,81)           116.9517         -DE/DX =    0.0                 !
 ! A126  A(66,68,72)           118.271          -DE/DX =    0.0                 !
 ! A127  A(66,68,73)           123.902          -DE/DX =    0.0                 !
 ! A128  A(72,68,73)           117.1481         -DE/DX =    0.0                 !
 ! A129  A(68,73,74)           110.0698         -DE/DX =    0.0                 !
 ! A130  A(68,73,75)           108.3392         -DE/DX =    0.0                 !
 ! A131  A(68,73,76)           109.6418         -DE/DX =    0.0                 !
 ! A132  A(74,73,75)           109.4681         -DE/DX =    0.0                 !
 ! A133  A(74,73,76)           110.1397         -DE/DX =    0.0                 !
 ! A134  A(75,73,76)           109.1502         -DE/DX =    0.0                 !
 ! A135  A(62,77,78)           109.0557         -DE/DX =    0.0                 !
 ! A136  A(62,77,79)           109.1462         -DE/DX =    0.0                 !
 ! A137  A(62,77,80)           113.3841         -DE/DX =    0.0                 !
 ! A138  A(78,77,79)           107.3257         -DE/DX =    0.0                 !
 ! A139  A(78,77,80)           108.6114         -DE/DX =    0.0                 !
 ! A140  A(79,77,80)           109.1409         -DE/DX =    0.0                 !
 ! A141  A(7,81,20)            108.72           -DE/DX =    0.0                 !
 ! A142  A(7,81,27)             92.4222         -DE/DX =    0.0                 !
 ! A143  A(7,81,59)             97.6474         -DE/DX =    0.0                 !
 ! A144  A(7,81,67)            101.417          -DE/DX =    0.0                 !
 ! A145  A(20,81,27)            95.4804         -DE/DX =    0.0                 !
 ! A146  A(20,81,59)            88.9768         -DE/DX =    0.0                 !
 ! A147  A(20,81,63)            76.4775         -DE/DX =    0.0                 !
 ! A148  A(27,81,63)            79.5694         -DE/DX =    0.0                 !
 ! A149  A(27,81,67)            86.2894         -DE/DX =    0.0                 !
 ! A150  A(59,81,63)            89.7278         -DE/DX =    0.0                 !
 ! A151  A(59,81,67)            83.7846         -DE/DX =    0.0                 !
 ! A152  A(63,81,67)            74.0975         -DE/DX =    0.0                 !
 ! A153  L(13,61,59,3,-1)      180.6316         -DE/DX =    0.0                 !
 ! A154  L(7,81,63,20,-1)      185.1975         -DE/DX =    0.0                 !
 ! A155  L(20,81,67,7,-1)      210.137          -DE/DX =    0.0                 !
 ! A156  L(27,81,59,7,-1)      190.0696         -DE/DX =    0.0                 !
 ! A157  L(13,61,59,3,-2)      191.3167         -DE/DX =    0.0                 !
 ! A158  L(7,81,63,20,-2)      172.3055         -DE/DX =    0.0                 !
 ! A159  L(20,81,67,7,-2)      176.6797         -DE/DX =    0.0                 !
 ! A160  L(27,81,59,7,-2)      188.136          -DE/DX =    0.0                 !
 ! D1    D(28,1,2,3)           178.9039         -DE/DX =    0.0                 !
 ! D2    D(28,1,2,31)           58.3417         -DE/DX =    0.0                 !
 ! D3    D(28,1,2,32)          -57.7318         -DE/DX =    0.0                 !
 ! D4    D(29,1,2,3)            59.1263         -DE/DX =    0.0                 !
 ! D5    D(29,1,2,31)          -61.4359         -DE/DX =    0.0                 !
 ! D6    D(29,1,2,32)         -177.5094         -DE/DX =    0.0                 !
 ! D7    D(30,1,2,3)           -61.4644         -DE/DX =    0.0                 !
 ! D8    D(30,1,2,31)          177.9733         -DE/DX =    0.0                 !
 ! D9    D(30,1,2,32)           61.8998         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)           -111.6877         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)             66.7476         -DE/DX =    0.0                 !
 ! D12   D(31,2,3,4)             9.6262         -DE/DX =    0.0                 !
 ! D13   D(31,2,3,5)          -171.9386         -DE/DX =    0.0                 !
 ! D14   D(32,2,3,4)           125.3485         -DE/DX =    0.0                 !
 ! D15   D(32,2,3,5)           -56.2163         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)            178.4451         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,33)            -1.8408         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)             -0.1952         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,33)           179.5189         -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)           -178.7493         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,34)             1.3891         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)              0.0518         -DE/DX =    0.0                 !
 ! D23   D(4,3,5,34)          -179.8098         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)              0.2687         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,81)          -173.6367         -DE/DX =    0.0                 !
 ! D26   D(33,4,7,6)          -179.4679         -DE/DX =    0.0                 !
 ! D27   D(33,4,7,81)            6.6267         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)              0.1168         -DE/DX =    0.0                 !
 ! D29   D(3,5,6,35)          -179.8634         -DE/DX =    0.0                 !
 ! D30   D(34,5,6,7)           179.9779         -DE/DX =    0.0                 !
 ! D31   D(34,5,6,35)           -0.0024         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)             -0.2332         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,81)           173.8636         -DE/DX =    0.0                 !
 ! D34   D(35,6,7,4)           179.7465         -DE/DX =    0.0                 !
 ! D35   D(35,6,7,81)           -6.1566         -DE/DX =    0.0                 !
 ! D36   D(4,7,81,20)           94.9293         -DE/DX =    0.0                 !
 ! D37   D(4,7,81,27)         -168.4518         -DE/DX =    0.0                 !
 ! D38   D(4,7,81,59)            3.4122         -DE/DX =    0.0                 !
 ! D39   D(4,7,81,67)          -81.7504         -DE/DX =    0.0                 !
 ! D40   D(6,7,81,20)          -77.8939         -DE/DX =    0.0                 !
 ! D41   D(6,7,81,27)           18.725          -DE/DX =    0.0                 !
 ! D42   D(6,7,81,59)         -169.411          -DE/DX =    0.0                 !
 ! D43   D(6,7,81,67)          105.4264         -DE/DX =    0.0                 !
 ! D44   D(36,8,9,10)           62.3026         -DE/DX =    0.0                 !
 ! D45   D(36,8,9,39)         -176.4547         -DE/DX =    0.0                 !
 ! D46   D(36,8,9,40)          -58.8925         -DE/DX =    0.0                 !
 ! D47   D(37,8,9,10)          -58.1772         -DE/DX =    0.0                 !
 ! D48   D(37,8,9,39)           63.0655         -DE/DX =    0.0                 !
 ! D49   D(37,8,9,40)         -179.3723         -DE/DX =    0.0                 !
 ! D50   D(38,8,9,10)         -177.8545         -DE/DX =    0.0                 !
 ! D51   D(38,8,9,39)          -56.6118         -DE/DX =    0.0                 !
 ! D52   D(38,8,9,40)           60.9504         -DE/DX =    0.0                 !
 ! D53   D(8,9,10,11)          -59.9516         -DE/DX =    0.0                 !
 ! D54   D(8,9,10,41)           61.4134         -DE/DX =    0.0                 !
 ! D55   D(8,9,10,42)         -179.1608         -DE/DX =    0.0                 !
 ! D56   D(39,9,10,11)         178.1617         -DE/DX =    0.0                 !
 ! D57   D(39,9,10,41)         -60.4733         -DE/DX =    0.0                 !
 ! D58   D(39,9,10,42)          58.9525         -DE/DX =    0.0                 !
 ! D59   D(40,9,10,11)          61.8302         -DE/DX =    0.0                 !
 ! D60   D(40,9,10,41)        -176.8048         -DE/DX =    0.0                 !
 ! D61   D(40,9,10,42)         -57.379          -DE/DX =    0.0                 !
 ! D62   D(9,10,11,12)         -56.0361         -DE/DX =    0.0                 !
 ! D63   D(9,10,11,13)         121.2049         -DE/DX =    0.0                 !
 ! D64   D(41,10,11,12)       -178.5025         -DE/DX =    0.0                 !
 ! D65   D(41,10,11,13)         -1.2615         -DE/DX =    0.0                 !
 ! D66   D(42,10,11,12)         63.619          -DE/DX =    0.0                 !
 ! D67   D(42,10,11,13)       -119.1401         -DE/DX =    0.0                 !
 ! D68   D(10,11,12,60)        169.2152         -DE/DX =    0.0                 !
 ! D69   D(13,11,12,60)         -7.8406         -DE/DX =    0.0                 !
 ! D70   D(10,11,13,61)       -170.694          -DE/DX =    0.0                 !
 ! D71   D(12,11,13,61)          6.5674         -DE/DX =    0.0                 !
 ! D72   D(11,12,60,59)          3.5191         -DE/DX =    0.0                 !
 ! D73   D(11,13,59,60)         -4.518          -DE/DX =    0.0                 !
 ! D74   D(11,13,59,81)        129.4437         -DE/DX =    0.0                 !
 ! D75   D(43,14,15,16)        -59.5821         -DE/DX =    0.0                 !
 ! D76   D(43,14,15,46)         61.8974         -DE/DX =    0.0                 !
 ! D77   D(43,14,15,47)        177.7468         -DE/DX =    0.0                 !
 ! D78   D(44,14,15,16)       -179.3705         -DE/DX =    0.0                 !
 ! D79   D(44,14,15,46)        -57.891          -DE/DX =    0.0                 !
 ! D80   D(44,14,15,47)         57.9584         -DE/DX =    0.0                 !
 ! D81   D(45,14,15,16)         61.2445         -DE/DX =    0.0                 !
 ! D82   D(45,14,15,46)       -177.2761         -DE/DX =    0.0                 !
 ! D83   D(45,14,15,47)        -61.4266         -DE/DX =    0.0                 !
 ! D84   D(14,15,16,17)        -11.7234         -DE/DX =    0.0                 !
 ! D85   D(14,15,16,18)        166.9331         -DE/DX =    0.0                 !
 ! D86   D(46,15,16,17)       -133.1486         -DE/DX =    0.0                 !
 ! D87   D(46,15,16,18)         45.5079         -DE/DX =    0.0                 !
 ! D88   D(47,15,16,17)        110.7049         -DE/DX =    0.0                 !
 ! D89   D(47,15,16,18)        -70.6386         -DE/DX =    0.0                 !
 ! D90   D(15,16,17,20)        178.5897         -DE/DX =    0.0                 !
 ! D91   D(15,16,17,48)          0.7666         -DE/DX =    0.0                 !
 ! D92   D(18,16,17,20)         -0.2396         -DE/DX =    0.0                 !
 ! D93   D(18,16,17,48)       -178.0626         -DE/DX =    0.0                 !
 ! D94   D(15,16,18,19)       -178.5069         -DE/DX =    0.0                 !
 ! D95   D(15,16,18,49)         -0.6491         -DE/DX =    0.0                 !
 ! D96   D(17,16,18,19)          0.4739         -DE/DX =    0.0                 !
 ! D97   D(17,16,18,49)        178.3317         -DE/DX =    0.0                 !
 ! D98   D(16,17,20,19)         -0.0818         -DE/DX =    0.0                 !
 ! D99   D(16,17,20,81)       -166.6249         -DE/DX =    0.0                 !
 ! D100  D(48,17,20,19)        177.9282         -DE/DX =    0.0                 !
 ! D101  D(48,17,20,81)         11.3851         -DE/DX =    0.0                 !
 ! D102  D(16,18,19,20)         -0.5475         -DE/DX =    0.0                 !
 ! D103  D(16,18,19,50)        176.2331         -DE/DX =    0.0                 !
 ! D104  D(49,18,19,20)       -178.407          -DE/DX =    0.0                 !
 ! D105  D(49,18,19,50)         -1.6264         -DE/DX =    0.0                 !
 ! D106  D(18,19,20,17)          0.3837         -DE/DX =    0.0                 !
 ! D107  D(18,19,20,81)        166.7181         -DE/DX =    0.0                 !
 ! D108  D(50,19,20,17)       -176.4414         -DE/DX =    0.0                 !
 ! D109  D(50,19,20,81)        -10.107          -DE/DX =    0.0                 !
 ! D110  D(17,20,81,7)         -25.5119         -DE/DX =    0.0                 !
 ! D111  D(17,20,81,27)       -119.9477         -DE/DX =    0.0                 !
 ! D112  D(17,20,81,59)         72.2165         -DE/DX =    0.0                 !
 ! D113  D(17,20,81,63)        162.1826         -DE/DX =    0.0                 !
 ! D114  D(19,20,81,7)         170.4795         -DE/DX =    0.0                 !
 ! D115  D(19,20,81,27)         76.0437         -DE/DX =    0.0                 !
 ! D116  D(19,20,81,59)        -91.792          -DE/DX =    0.0                 !
 ! D117  D(19,20,81,63)         -1.826          -DE/DX =    0.0                 !
 ! D118  D(51,21,22,23)        -60.9343         -DE/DX =    0.0                 !
 ! D119  D(51,21,22,54)        177.1941         -DE/DX =    0.0                 !
 ! D120  D(51,21,22,55)         61.1907         -DE/DX =    0.0                 !
 ! D121  D(52,21,22,23)         59.9236         -DE/DX =    0.0                 !
 ! D122  D(52,21,22,54)        -61.948          -DE/DX =    0.0                 !
 ! D123  D(52,21,22,55)       -177.9514         -DE/DX =    0.0                 !
 ! D124  D(53,21,22,23)        179.7683         -DE/DX =    0.0                 !
 ! D125  D(53,21,22,54)         57.8967         -DE/DX =    0.0                 !
 ! D126  D(53,21,22,55)        -58.1067         -DE/DX =    0.0                 !
 ! D127  D(21,22,23,24)         16.2665         -DE/DX =    0.0                 !
 ! D128  D(21,22,23,25)       -164.1057         -DE/DX =    0.0                 !
 ! D129  D(54,22,23,24)        138.0124         -DE/DX =    0.0                 !
 ! D130  D(54,22,23,25)        -42.3597         -DE/DX =    0.0                 !
 ! D131  D(55,22,23,24)       -105.5406         -DE/DX =    0.0                 !
 ! D132  D(55,22,23,25)         74.0872         -DE/DX =    0.0                 !
 ! D133  D(22,23,24,27)        179.9684         -DE/DX =    0.0                 !
 ! D134  D(22,23,24,56)          0.6635         -DE/DX =    0.0                 !
 ! D135  D(25,23,24,27)          0.291          -DE/DX =    0.0                 !
 ! D136  D(25,23,24,56)       -179.014          -DE/DX =    0.0                 !
 ! D137  D(22,23,25,26)        179.9732         -DE/DX =    0.0                 !
 ! D138  D(22,23,25,57)          0.5877         -DE/DX =    0.0                 !
 ! D139  D(24,23,25,26)         -0.3118         -DE/DX =    0.0                 !
 ! D140  D(24,23,25,57)       -179.6973         -DE/DX =    0.0                 !
 ! D141  D(23,24,27,26)         -0.1667         -DE/DX =    0.0                 !
 ! D142  D(23,24,27,81)        176.0368         -DE/DX =    0.0                 !
 ! D143  D(56,24,27,26)        179.2026         -DE/DX =    0.0                 !
 ! D144  D(56,24,27,81)         -4.5938         -DE/DX =    0.0                 !
 ! D145  D(23,25,26,27)          0.2217         -DE/DX =    0.0                 !
 ! D146  D(23,25,26,58)       -179.3732         -DE/DX =    0.0                 !
 ! D147  D(57,25,26,27)        179.6069         -DE/DX =    0.0                 !
 ! D148  D(57,25,26,58)          0.0121         -DE/DX =    0.0                 !
 ! D149  D(25,26,27,24)         -0.0353         -DE/DX =    0.0                 !
 ! D150  D(25,26,27,81)       -176.3737         -DE/DX =    0.0                 !
 ! D151  D(58,26,27,24)        179.5665         -DE/DX =    0.0                 !
 ! D152  D(58,26,27,81)          3.2281         -DE/DX =    0.0                 !
 ! D153  D(24,27,81,7)         -81.3895         -DE/DX =    0.0                 !
 ! D154  D(24,27,81,20)         27.683          -DE/DX =    0.0                 !
 ! D155  D(24,27,81,63)        102.82           -DE/DX =    0.0                 !
 ! D156  D(24,27,81,67)        177.3191         -DE/DX =    0.0                 !
 ! D157  D(26,27,81,7)          94.1927         -DE/DX =    0.0                 !
 ! D158  D(26,27,81,20)       -156.7348         -DE/DX =    0.0                 !
 ! D159  D(26,27,81,63)        -81.5978         -DE/DX =    0.0                 !
 ! D160  D(26,27,81,67)         -7.0986         -DE/DX =    0.0                 !
 ! D161  D(61,59,60,12)          2.402          -DE/DX =    0.0                 !
 ! D162  D(81,59,60,12)       -144.1568         -DE/DX =    0.0                 !
 ! D163  D(60,59,81,7)         110.3205         -DE/DX =    0.0                 !
 ! D164  D(60,59,81,20)          1.5682         -DE/DX =    0.0                 !
 ! D165  D(60,59,81,63)        -74.912          -DE/DX =    0.0                 !
 ! D166  D(60,59,81,67)       -148.9436         -DE/DX =    0.0                 !
 ! D167  D(61,59,81,7)         -23.9581         -DE/DX =    0.0                 !
 ! D168  D(61,59,81,20)       -132.7104         -DE/DX =    0.0                 !
 ! D169  D(61,59,81,63)        150.8095         -DE/DX =    0.0                 !
 ! D170  D(61,59,81,67)         76.7779         -DE/DX =    0.0                 !
 ! D171  D(64,62,63,81)         49.6724         -DE/DX =    0.0                 !
 ! D172  D(77,62,63,81)       -131.4147         -DE/DX =    0.0                 !
 ! D173  D(63,62,64,65)          1.878          -DE/DX =    0.0                 !
 ! D174  D(63,62,64,71)       -178.645          -DE/DX =    0.0                 !
 ! D175  D(77,62,64,65)       -177.0943         -DE/DX =    0.0                 !
 ! D176  D(77,62,64,71)          2.3827         -DE/DX =    0.0                 !
 ! D177  D(63,62,77,78)        -65.3722         -DE/DX =    0.0                 !
 ! D178  D(63,62,77,79)         51.5923         -DE/DX =    0.0                 !
 ! D179  D(63,62,77,80)        173.4815         -DE/DX =    0.0                 !
 ! D180  D(64,62,77,78)        113.6022         -DE/DX =    0.0                 !
 ! D181  D(64,62,77,79)       -129.4333         -DE/DX =    0.0                 !
 ! D182  D(64,62,77,80)         -7.5441         -DE/DX =    0.0                 !
 ! D183  D(62,63,81,20)        177.4771         -DE/DX =    0.0                 !
 ! D184  D(62,63,81,27)         79.189          -DE/DX =    0.0                 !
 ! D185  D(62,63,81,59)        -93.5098         -DE/DX =    0.0                 !
 ! D186  D(62,63,81,67)         -9.8956         -DE/DX =    0.0                 !
 ! D187  D(62,64,65,66)        -97.0236         -DE/DX =    0.0                 !
 ! D188  D(62,64,65,69)         19.725          -DE/DX =    0.0                 !
 ! D189  D(62,64,65,70)        138.1521         -DE/DX =    0.0                 !
 ! D190  D(71,64,65,66)         83.4984         -DE/DX =    0.0                 !
 ! D191  D(71,64,65,69)       -159.753          -DE/DX =    0.0                 !
 ! D192  D(71,64,65,70)        -41.3259         -DE/DX =    0.0                 !
 ! D193  D(64,65,66,67)         45.9454         -DE/DX =    0.0                 !
 ! D194  D(64,65,66,68)       -135.9529         -DE/DX =    0.0                 !
 ! D195  D(69,65,66,67)        -72.5585         -DE/DX =    0.0                 !
 ! D196  D(69,65,66,68)        105.5432         -DE/DX =    0.0                 !
 ! D197  D(70,65,66,67)        169.8936         -DE/DX =    0.0                 !
 ! D198  D(70,65,66,68)        -12.0047         -DE/DX =    0.0                 !
 ! D199  D(65,66,67,81)         71.339          -DE/DX =    0.0                 !
 ! D200  D(68,66,67,81)       -106.638          -DE/DX =    0.0                 !
 ! D201  D(65,66,68,72)         -0.5384         -DE/DX =    0.0                 !
 ! D202  D(65,66,68,73)       -170.8108         -DE/DX =    0.0                 !
 ! D203  D(67,66,68,72)        177.5196         -DE/DX =    0.0                 !
 ! D204  D(67,66,68,73)          7.2472         -DE/DX =    0.0                 !
 ! D205  D(66,67,81,7)         115.3095         -DE/DX =    0.0                 !
 ! D206  D(66,67,81,27)       -152.9651         -DE/DX =    0.0                 !
 ! D207  D(66,67,81,59)         18.7305         -DE/DX =    0.0                 !
 ! D208  D(66,67,81,63)        -72.7626         -DE/DX =    0.0                 !
 ! D209  D(66,68,73,74)       -130.5552         -DE/DX =    0.0                 !
 ! D210  D(66,68,73,75)        -10.8908         -DE/DX =    0.0                 !
 ! D211  D(66,68,73,76)        108.1385         -DE/DX =    0.0                 !
 ! D212  D(72,68,73,74)         59.0717         -DE/DX =    0.0                 !
 ! D213  D(72,68,73,75)        178.7362         -DE/DX =    0.0                 !
 ! D214  D(72,68,73,76)        -62.2345         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.564676   -3.123470   -2.583259
      2          6           0       -3.837358   -1.894681   -3.193229
      3          6           0       -2.475268   -1.649380   -2.605096
      4          6           0       -1.975629   -0.634848   -1.800714
      5          7           0       -1.397553   -2.530735   -2.784960
      6          6           0       -0.309805   -2.038619   -2.103149
      7          7           0       -0.628694   -0.889379   -1.491621
      8          6           0       -5.356854   -0.392564    0.173013
      9          6           0       -5.860702    0.866540    0.911557
     10          6           0       -5.112477    2.157443    0.487768
     11          6           0       -3.626000    2.033824    0.778305
     12          8           0       -3.175887    1.771147    1.926700
     13          8           0       -2.813359    2.168439   -0.299275
     14          6           0       -2.482398   -2.865110    4.090774
     15          6           0       -1.079599   -2.468018    4.600927
     16          6           0       -0.258899   -1.728158    3.576155
     17          6           0       -0.421486   -1.513351    2.216579
     18          7           0        0.925435   -1.045404    3.905380
     19          6           0        1.430201   -0.443973    2.778538
     20          7           0        0.632392   -0.717614    1.736409
     21          6           0        4.158331   -4.730379   -0.472134
     22          6           0        4.796741   -3.513229   -1.173153
     23          6           0        3.902316   -2.303357   -1.153504
     24          6           0        2.781585   -1.985777   -0.401605
     25          7           0        4.101773   -1.189392   -1.986619
     26          6           0        3.124534   -0.259043   -1.731525
     27          7           0        2.312439   -0.719476   -0.773606
     28          1           0       -5.556653   -3.240462   -3.035315
     29          1           0       -4.692847   -3.001544   -1.501964
     30          1           0       -4.008108   -4.054133   -2.758041
     31          1           0       -4.442909   -0.997169   -3.027668
     32          1           0       -3.760819   -2.020686   -4.283501
     33          1           0       -2.484840    0.243373   -1.436374
     34          1           0       -1.419719   -3.384060   -3.328238
     35          1           0        0.651966   -2.523323   -2.077680
     36          1           0       -4.301475   -0.589255    0.400388
     37          1           0       -5.458656   -0.275800   -0.914895
     38          1           0       -5.936723   -1.275280    0.473249
     39          1           0       -6.933228    1.004813    0.717902
     40          1           0       -5.739143    0.731777    1.993629
     41          1           0       -5.254604    2.362187   -0.578473
     42          1           0       -5.508251    3.007553    1.059356
     43          1           0       -3.058775   -1.979945    3.797434
     44          1           0       -3.035613   -3.388090    4.878724
     45          1           0       -2.416174   -3.537652    3.226126
     46          1           0       -1.191285   -1.835732    5.494411
     47          1           0       -0.541615   -3.372025    4.924856
     48          1           0       -1.220046   -1.840136    1.571902
     49          1           0        1.324479   -0.978025    4.833257
     50          1           0        2.298733    0.195680    2.737629
     51          1           0        3.952395   -4.518391    0.584161
     52          1           0        3.217067   -5.018410   -0.955704
     53          1           0        4.836595   -5.589846   -0.510978
     54          1           0        5.035300   -3.777114   -2.214250
     55          1           0        5.754274   -3.276039   -0.685924
     56          1           0        2.295375   -2.558391    0.369639
     57          1           0        4.840919   -1.092895   -2.671555
     58          1           0        3.012918    0.692767   -2.222544
     59          8           0       -0.644295    1.464058    0.526442
     60          1           0       -0.914660    1.335299    1.461181
     61          1           0       -1.757794    1.892868   -0.011629
     62          6           0        3.653515    2.722964    0.983641
     63          8           0        3.029380    1.836251    1.626649
     64          7           0        3.001783    3.688235    0.249862
     65          6           0        1.544867    3.788352    0.188624
     66          6           0        0.939167    3.114924   -1.050966
     67          8           0        1.317198    1.949330   -1.410388
     68          7           0       -0.026733    3.803707   -1.698001
     69          1           0        1.124135    3.252477    1.046469
     70          1           0        1.246395    4.841739    0.252615
     71          1           0        3.554295    4.363626   -0.264125
     72          1           0       -0.299847    4.709183   -1.330194
     73          6           0       -0.853272    3.240458   -2.781166
     74          1           0       -0.863100    3.921282   -3.639416
     75          1           0       -0.421454    2.283768   -3.080662
     76          1           0       -1.873981    3.076216   -2.418198
     77          6           0        5.172060    2.802757    0.993442
     78          1           0        5.511130    3.046467    2.007070
     79          1           0        5.584902    1.821156    0.738694
     80          1           0        5.572490    3.551329    0.301475
     81         29           0        0.668806    0.219918   -0.115886
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974189      0.0703605      0.0644850

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.21083 -19.20387 -19.18854 -19.17478 -19.17051
 Alpha  occ. eigenvalues --  -14.49850 -14.48171 -14.48144 -14.46282 -14.45755
 Alpha  occ. eigenvalues --  -14.45294 -14.43783 -14.43053 -10.40673 -10.40109
 Alpha  occ. eigenvalues --  -10.36933 -10.36221 -10.34789 -10.34451 -10.34284
 Alpha  occ. eigenvalues --  -10.32825 -10.32684 -10.32229 -10.31498 -10.30019
 Alpha  occ. eigenvalues --  -10.29943 -10.29529 -10.29000 -10.28370 -10.28169
 Alpha  occ. eigenvalues --  -10.28142 -10.26964 -10.25646 -10.25261 -10.24405
 Alpha  occ. eigenvalues --  -10.24065 -10.23139  -4.49246  -3.03499  -2.99173
 Alpha  occ. eigenvalues --   -2.96659  -1.13893  -1.13670  -1.12986  -1.12551
 Alpha  occ. eigenvalues --   -1.11957  -1.11705  -1.03892  -1.02529  -1.02097
 Alpha  occ. eigenvalues --   -1.01501  -0.99573  -0.97797  -0.97517  -0.89913
 Alpha  occ. eigenvalues --   -0.88165  -0.87912  -0.86209  -0.84556  -0.83314
 Alpha  occ. eigenvalues --   -0.82101  -0.81666  -0.81642  -0.77702  -0.76116
 Alpha  occ. eigenvalues --   -0.74321  -0.73559  -0.72631  -0.72471  -0.71766
 Alpha  occ. eigenvalues --   -0.71040  -0.69460  -0.69270  -0.68865  -0.68445
 Alpha  occ. eigenvalues --   -0.67623  -0.66919  -0.64814  -0.63046  -0.62927
 Alpha  occ. eigenvalues --   -0.62641  -0.60942  -0.59726  -0.57424  -0.57127
 Alpha  occ. eigenvalues --   -0.56485  -0.56308  -0.55538  -0.55300  -0.54829
 Alpha  occ. eigenvalues --   -0.54671  -0.54603  -0.54033  -0.53905  -0.53666
 Alpha  occ. eigenvalues --   -0.53577  -0.53024  -0.52872  -0.52537  -0.52031
 Alpha  occ. eigenvalues --   -0.51831  -0.51679  -0.51601  -0.51355  -0.51257
 Alpha  occ. eigenvalues --   -0.50808  -0.50538  -0.50400  -0.49398  -0.49202
 Alpha  occ. eigenvalues --   -0.48417  -0.48076  -0.47923  -0.47356  -0.47030
 Alpha  occ. eigenvalues --   -0.46680  -0.46494  -0.45843  -0.45678  -0.45527
 Alpha  occ. eigenvalues --   -0.45244  -0.45074  -0.45031  -0.44953  -0.44721
 Alpha  occ. eigenvalues --   -0.44322  -0.44084  -0.43918  -0.43401  -0.43184
 Alpha  occ. eigenvalues --   -0.43005  -0.42676  -0.40617  -0.40200  -0.39346
 Alpha  occ. eigenvalues --   -0.38934  -0.38912  -0.38523  -0.37804  -0.37402
 Alpha  occ. eigenvalues --   -0.36859  -0.35540  -0.34882  -0.34493  -0.34276
 Alpha  occ. eigenvalues --   -0.33969  -0.33488  -0.32923  -0.32313  -0.32067
 Alpha  occ. eigenvalues --   -0.30786
 Alpha virt. eigenvalues --   -0.09926  -0.09717  -0.08483  -0.08197  -0.07809
 Alpha virt. eigenvalues --   -0.06254  -0.05813  -0.05604  -0.04814  -0.04689
 Alpha virt. eigenvalues --   -0.04328  -0.03881  -0.02286  -0.01427  -0.00020
 Alpha virt. eigenvalues --    0.00216   0.00332   0.01003   0.02622   0.02784
 Alpha virt. eigenvalues --    0.03156   0.03894   0.04188   0.04754   0.05053
 Alpha virt. eigenvalues --    0.05443   0.05740   0.06415   0.06825   0.07232
 Alpha virt. eigenvalues --    0.07471   0.07634   0.07936   0.08064   0.08349
 Alpha virt. eigenvalues --    0.08439   0.08975   0.09248   0.09397   0.09620
 Alpha virt. eigenvalues --    0.09869   0.10021   0.10305   0.10594   0.10705
 Alpha virt. eigenvalues --    0.10770   0.11284   0.11607   0.11713   0.11925
 Alpha virt. eigenvalues --    0.12194   0.12272   0.12424   0.12742   0.12827
 Alpha virt. eigenvalues --    0.13150   0.13230   0.13459   0.13758   0.13983
 Alpha virt. eigenvalues --    0.14170   0.14328   0.14605   0.14828   0.15173
 Alpha virt. eigenvalues --    0.15418   0.15445   0.15852   0.16045   0.16219
 Alpha virt. eigenvalues --    0.16474   0.17326   0.17466   0.17622   0.18121
 Alpha virt. eigenvalues --    0.18338   0.18861   0.19240   0.19521   0.19880
 Alpha virt. eigenvalues --    0.20306   0.20363   0.20558   0.20857   0.21165
 Alpha virt. eigenvalues --    0.21466   0.21694   0.22080   0.22258   0.22654
 Alpha virt. eigenvalues --    0.22906   0.23454   0.23831   0.23995   0.24199
 Alpha virt. eigenvalues --    0.24920   0.25235   0.25512   0.25611   0.25879
 Alpha virt. eigenvalues --    0.26301   0.26621   0.27058   0.27347   0.27556
 Alpha virt. eigenvalues --    0.28069   0.28294   0.29237   0.29592   0.29899
 Alpha virt. eigenvalues --    0.30614   0.30917   0.31358   0.31582   0.32516
 Alpha virt. eigenvalues --    0.32582   0.33330   0.33451   0.33537   0.34264
 Alpha virt. eigenvalues --    0.35032   0.35406   0.35739   0.35879   0.35892
 Alpha virt. eigenvalues --    0.36242   0.36815   0.36853   0.37214   0.37601
 Alpha virt. eigenvalues --    0.37754   0.38036   0.38614   0.38853   0.38984
 Alpha virt. eigenvalues --    0.39474   0.39639   0.40306   0.40655   0.40736
 Alpha virt. eigenvalues --    0.41040   0.41530   0.42326   0.43116   0.43375
 Alpha virt. eigenvalues --    0.43861   0.44121   0.44375   0.44919   0.45262
 Alpha virt. eigenvalues --    0.45612   0.46511   0.46649   0.47171   0.47733
 Alpha virt. eigenvalues --    0.48176   0.49115   0.49620   0.50011   0.50752
 Alpha virt. eigenvalues --    0.51587   0.51853   0.52722   0.53307   0.54392
 Alpha virt. eigenvalues --    0.54559   0.55135   0.56432   0.57415   0.57555
 Alpha virt. eigenvalues --    0.59143   0.60219   0.62869   0.63267   0.64900
 Alpha virt. eigenvalues --    0.66630   0.67185   0.67504   0.69097   0.70781
 Alpha virt. eigenvalues --    0.71463   0.71897   0.72972   0.73930   0.74230
 Alpha virt. eigenvalues --    0.74778   0.76108   0.76999   0.77383   0.78507
 Alpha virt. eigenvalues --    0.79027   0.79402   0.80505   0.80552   0.81567
 Alpha virt. eigenvalues --    0.82368   0.83718   0.85147   0.86361   0.86567
 Alpha virt. eigenvalues --    0.87000   0.88050   0.89007   0.90132   0.90770
 Alpha virt. eigenvalues --    0.92316   0.92910   0.94461   0.94812   0.95356
 Alpha virt. eigenvalues --    0.96452   0.97112   0.97636   0.98298   0.99320
 Alpha virt. eigenvalues --    0.99944   1.00299   1.00606   1.01234   1.02197
 Alpha virt. eigenvalues --    1.02645   1.02849   1.03454   1.03821   1.04140
 Alpha virt. eigenvalues --    1.04290   1.04473   1.05081   1.05828   1.06017
 Alpha virt. eigenvalues --    1.06362   1.06549   1.06870   1.07521   1.07732
 Alpha virt. eigenvalues --    1.08239   1.08421   1.09050   1.09352   1.09964
 Alpha virt. eigenvalues --    1.10129   1.10555   1.10939   1.11994   1.12590
 Alpha virt. eigenvalues --    1.13314   1.14624   1.15205   1.15603   1.15877
 Alpha virt. eigenvalues --    1.16649   1.17877   1.18352   1.19471   1.20468
 Alpha virt. eigenvalues --    1.21006   1.21673   1.21694   1.24381   1.25572
 Alpha virt. eigenvalues --    1.25685   1.26964   1.28087   1.28790   1.32043
 Alpha virt. eigenvalues --    1.33099   1.36349   1.37099   1.40052   1.41712
 Alpha virt. eigenvalues --    1.42851   1.43606   1.45613   1.47951   1.48649
 Alpha virt. eigenvalues --    1.49254   1.52809   1.54448   1.56195   1.58519
 Alpha virt. eigenvalues --    1.62036   1.68176   1.70882   1.74326   1.82611
 Alpha virt. eigenvalues --    1.87189   1.88065   1.97969   2.07064   8.99462
  Beta  occ. eigenvalues --  -19.21022 -19.20386 -19.18829 -19.17105 -19.17044
  Beta  occ. eigenvalues --  -14.49843 -14.48170 -14.48139 -14.46254 -14.45755
  Beta  occ. eigenvalues --  -14.45100 -14.43563 -14.42974 -10.40669 -10.40108
  Beta  occ. eigenvalues --  -10.36935 -10.36222 -10.34792 -10.34455 -10.34278
  Beta  occ. eigenvalues --  -10.32826 -10.32677 -10.32226 -10.31502 -10.30017
  Beta  occ. eigenvalues --  -10.29942 -10.29531 -10.29001 -10.28369 -10.28169
  Beta  occ. eigenvalues --  -10.28142 -10.26964 -10.25646 -10.25261 -10.24402
  Beta  occ. eigenvalues --  -10.24065 -10.23139  -4.44632  -2.95224  -2.94975
  Beta  occ. eigenvalues --   -2.94611  -1.13824  -1.13594  -1.12958  -1.12512
  Beta  occ. eigenvalues --   -1.11873  -1.11677  -1.03701  -1.02468  -1.02084
  Beta  occ. eigenvalues --   -1.00826  -0.99410  -0.97611  -0.97453  -0.89903
  Beta  occ. eigenvalues --   -0.88152  -0.87908  -0.86205  -0.84551  -0.83291
  Beta  occ. eigenvalues --   -0.82096  -0.81658  -0.81615  -0.77697  -0.76107
  Beta  occ. eigenvalues --   -0.74297  -0.73414  -0.72604  -0.72458  -0.71614
  Beta  occ. eigenvalues --   -0.70996  -0.69438  -0.69256  -0.68842  -0.68436
  Beta  occ. eigenvalues --   -0.67606  -0.66892  -0.64750  -0.62980  -0.62910
  Beta  occ. eigenvalues --   -0.62632  -0.60850  -0.59694  -0.57375  -0.57007
  Beta  occ. eigenvalues --   -0.56454  -0.56033  -0.55470  -0.55163  -0.54643
  Beta  occ. eigenvalues --   -0.54567  -0.54236  -0.53919  -0.53879  -0.53633
  Beta  occ. eigenvalues --   -0.53024  -0.52876  -0.52568  -0.52047  -0.51804
  Beta  occ. eigenvalues --   -0.51701  -0.51545  -0.51298  -0.51182  -0.50818
  Beta  occ. eigenvalues --   -0.50573  -0.50419  -0.50112  -0.49200  -0.48432
  Beta  occ. eigenvalues --   -0.48011  -0.47952  -0.47459  -0.46746  -0.46426
  Beta  occ. eigenvalues --   -0.46095  -0.45703  -0.45514  -0.45276  -0.45064
  Beta  occ. eigenvalues --   -0.44995  -0.44908  -0.44636  -0.44575  -0.44275
  Beta  occ. eigenvalues --   -0.43812  -0.43593  -0.43400  -0.43096  -0.42650
  Beta  occ. eigenvalues --   -0.42245  -0.40806  -0.40391  -0.39787  -0.39289
  Beta  occ. eigenvalues --   -0.38931  -0.38505  -0.38031  -0.37193  -0.36094
  Beta  occ. eigenvalues --   -0.35790  -0.35200  -0.34432  -0.34393  -0.33923
  Beta  occ. eigenvalues --   -0.33801  -0.33015  -0.32295  -0.32081  -0.30835
  Beta virt. eigenvalues --   -0.18712  -0.09807  -0.09521  -0.08444  -0.08149
  Beta virt. eigenvalues --   -0.07768  -0.06186  -0.05799  -0.05591  -0.04797
  Beta virt. eigenvalues --   -0.04673  -0.04278  -0.03843  -0.02215  -0.01396
  Beta virt. eigenvalues --    0.00005   0.00238   0.00353   0.01077   0.02635
  Beta virt. eigenvalues --    0.02799   0.03188   0.03919   0.04199   0.04766
  Beta virt. eigenvalues --    0.05081   0.05466   0.05823   0.06432   0.06837
  Beta virt. eigenvalues --    0.07255   0.07489   0.07646   0.07965   0.08083
  Beta virt. eigenvalues --    0.08362   0.08469   0.08994   0.09258   0.09415
  Beta virt. eigenvalues --    0.09660   0.09893   0.10040   0.10313   0.10607
  Beta virt. eigenvalues --    0.10732   0.10794   0.11297   0.11626   0.11727
  Beta virt. eigenvalues --    0.11932   0.12218   0.12291   0.12437   0.12750
  Beta virt. eigenvalues --    0.12844   0.13161   0.13242   0.13472   0.13773
  Beta virt. eigenvalues --    0.13992   0.14176   0.14340   0.14612   0.14845
  Beta virt. eigenvalues --    0.15209   0.15450   0.15523   0.15870   0.16060
  Beta virt. eigenvalues --    0.16262   0.16493   0.17349   0.17531   0.17634
  Beta virt. eigenvalues --    0.18140   0.18354   0.18888   0.19255   0.19544
  Beta virt. eigenvalues --    0.19915   0.20315   0.20373   0.20590   0.20884
  Beta virt. eigenvalues --    0.21203   0.21478   0.21709   0.22120   0.22274
  Beta virt. eigenvalues --    0.22697   0.22921   0.23488   0.23881   0.24014
  Beta virt. eigenvalues --    0.24220   0.24932   0.25270   0.25527   0.25628
  Beta virt. eigenvalues --    0.25904   0.26310   0.26648   0.27076   0.27405
  Beta virt. eigenvalues --    0.27591   0.28091   0.28311   0.29259   0.29626
  Beta virt. eigenvalues --    0.29930   0.30646   0.30957   0.31390   0.31601
  Beta virt. eigenvalues --    0.32529   0.32617   0.33352   0.33475   0.33592
  Beta virt. eigenvalues --    0.34285   0.35069   0.35425   0.35759   0.35906
  Beta virt. eigenvalues --    0.35921   0.36278   0.36851   0.36883   0.37232
  Beta virt. eigenvalues --    0.37642   0.37789   0.38060   0.38631   0.38880
  Beta virt. eigenvalues --    0.39009   0.39538   0.39666   0.40376   0.40678
  Beta virt. eigenvalues --    0.40755   0.41056   0.41543   0.42366   0.43154
  Beta virt. eigenvalues --    0.43408   0.43895   0.44148   0.44445   0.44961
  Beta virt. eigenvalues --    0.45307   0.45656   0.46552   0.46687   0.47194
  Beta virt. eigenvalues --    0.47753   0.48209   0.49131   0.49660   0.50043
  Beta virt. eigenvalues --    0.50766   0.51613   0.51882   0.52743   0.53340
  Beta virt. eigenvalues --    0.54419   0.54590   0.55153   0.56466   0.57478
  Beta virt. eigenvalues --    0.57580   0.59185   0.60243   0.62966   0.63355
  Beta virt. eigenvalues --    0.64989   0.66671   0.67227   0.67550   0.69134
  Beta virt. eigenvalues --    0.70828   0.71553   0.71944   0.73004   0.73994
  Beta virt. eigenvalues --    0.74270   0.74864   0.76151   0.77032   0.77418
  Beta virt. eigenvalues --    0.78538   0.79047   0.79457   0.80549   0.80670
  Beta virt. eigenvalues --    0.81612   0.82417   0.83746   0.85220   0.86450
  Beta virt. eigenvalues --    0.86631   0.87088   0.88149   0.89051   0.90201
  Beta virt. eigenvalues --    0.90838   0.92409   0.92968   0.94504   0.94869
  Beta virt. eigenvalues --    0.95407   0.96534   0.97129   0.97654   0.98330
  Beta virt. eigenvalues --    0.99395   1.00014   1.00435   1.00668   1.01270
  Beta virt. eigenvalues --    1.02247   1.02670   1.02896   1.03515   1.03847
  Beta virt. eigenvalues --    1.04159   1.04382   1.04487   1.05130   1.05846
  Beta virt. eigenvalues --    1.06039   1.06410   1.06573   1.06900   1.07556
  Beta virt. eigenvalues --    1.07760   1.08334   1.08479   1.09069   1.09373
  Beta virt. eigenvalues --    1.10016   1.10156   1.10766   1.11211   1.12052
  Beta virt. eigenvalues --    1.12798   1.13361   1.14809   1.15268   1.15645
  Beta virt. eigenvalues --    1.15908   1.16696   1.18253   1.18428   1.19538
  Beta virt. eigenvalues --    1.20949   1.21334   1.21712   1.21749   1.24518
  Beta virt. eigenvalues --    1.25641   1.26000   1.27229   1.28210   1.28832
  Beta virt. eigenvalues --    1.32105   1.33262   1.36364   1.37132   1.40099
  Beta virt. eigenvalues --    1.41727   1.42858   1.43639   1.45629   1.47960
  Beta virt. eigenvalues --    1.48659   1.49277   1.52942   1.54506   1.56356
  Beta virt. eigenvalues --    1.58561   1.62092   1.68314   1.71071   1.74385
  Beta virt. eigenvalues --    1.82892   1.87228   1.88077   1.98059   2.07241
  Beta virt. eigenvalues --    8.99213
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.622975   0.000019
     2  C   -0.454730   0.000085
     3  C    0.370770   0.001400
     4  C   -0.386001  -0.001708
     5  N   -0.410473   0.000113
     6  C   -0.100198  -0.003045
     7  N   -0.170635   0.026072
     8  C   -0.628039   0.000011
     9  C   -0.331711  -0.000006
    10  C   -0.402721   0.000957
    11  C    0.240033  -0.001283
    12  O   -0.349441   0.002224
    13  O   -0.520968   0.008094
    14  C   -0.620264   0.000023
    15  C   -0.425528   0.000465
    16  C    0.340539   0.003022
    17  C   -0.292677  -0.002223
    18  N   -0.399485   0.001237
    19  C   -0.104160  -0.006182
    20  N   -0.260021   0.074679
    21  C   -0.615169   0.000024
    22  C   -0.426775   0.000284
    23  C    0.323312   0.002747
    24  C   -0.310791  -0.003039
    25  N   -0.397816   0.001206
    26  C   -0.071663  -0.005805
    27  N   -0.239968   0.074719
    28  H    0.225334   0.000007
    29  H    0.229227   0.000002
    30  H    0.184479  -0.000002
    31  H    0.224290   0.000010
    32  H    0.209503   0.000093
    33  H    0.332906   0.000144
    34  H    0.325843   0.000387
    35  H    0.262864   0.000327
    36  H    0.213949   0.000009
    37  H    0.182232   0.000002
    38  H    0.199915  -0.000003
    39  H    0.193051   0.000013
    40  H    0.212520  -0.000007
    41  H    0.202345  -0.000051
    42  H    0.214710   0.000066
    43  H    0.227617  -0.000007
    44  H    0.217825  -0.000001
    45  H    0.197955   0.000016
    46  H    0.214877   0.000232
    47  H    0.220557   0.000014
    48  H    0.267967   0.000446
    49  H    0.333775   0.001051
    50  H    0.330747   0.000792
    51  H    0.207699   0.000011
    52  H    0.204395  -0.000007
    53  H    0.224270   0.000000
    54  H    0.209203   0.000185
    55  H    0.230450   0.000023
    56  H    0.286681   0.000788
    57  H    0.334641   0.001325
    58  H    0.305088   0.000767
    59  O   -0.805485   0.136625
    60  H    0.405612  -0.003374
    61  H    0.440355  -0.002742
    62  C    0.338717  -0.000120
    63  O   -0.332128   0.000306
    64  N   -0.362114   0.000083
    65  C   -0.454597  -0.000319
    66  C    0.470046   0.000308
    67  O   -0.389218   0.013280
    68  N   -0.355490   0.012584
    69  H    0.313558  -0.000305
    70  H    0.217918  -0.000075
    71  H    0.311409   0.000005
    72  H    0.319180  -0.000353
    73  C   -0.581541  -0.000934
    74  H    0.221408   0.000473
    75  H    0.262702   0.000050
    76  H    0.280511   0.000681
    77  C   -0.716022   0.000043
    78  H    0.255278  -0.000005
    79  H    0.243790   0.000005
    80  H    0.208519   0.000003
    81  Cu   0.548233   0.663058
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.016065   0.000026
     2  C   -0.020937   0.000189
     3  C    0.370770   0.001400
     4  C   -0.053095  -0.001565
     5  N   -0.084630   0.000500
     6  C    0.162666  -0.002718
     7  N   -0.170635   0.026072
     8  C   -0.031943   0.000020
     9  C    0.073859   0.000001
    10  C    0.014333   0.000972
    11  C    0.240033  -0.001283
    12  O   -0.349441   0.002224
    13  O   -0.080613   0.005351
    14  C    0.023133   0.000031
    15  C    0.009906   0.000711
    16  C    0.340539   0.003022
    17  C   -0.024710  -0.001777
    18  N   -0.065711   0.002287
    19  C    0.226586  -0.005390
    20  N   -0.260021   0.074679
    21  C    0.021196   0.000029
    22  C    0.012878   0.000493
    23  C    0.323312   0.002747
    24  C   -0.024110  -0.002251
    25  N   -0.063175   0.002531
    26  C    0.233425  -0.005039
    27  N   -0.239968   0.074719
    59  O   -0.399872   0.133252
    62  C    0.338717  -0.000120
    63  O   -0.332128   0.000306
    64  N   -0.050705   0.000088
    65  C    0.076879  -0.000699
    66  C    0.470046   0.000308
    67  O   -0.389218   0.013280
    68  N   -0.036309   0.012231
    73  C    0.183080   0.000269
    77  C   -0.008434   0.000047
    81  Cu   0.548233   0.663058
 Electronic spatial extent (au):  <R**2>=          20628.3291
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              8.9747    Y=             -2.7811    Z=             -4.1574  Tot=             10.2744
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -154.4455   YY=           -158.7155   ZZ=           -177.2293
   XY=             11.9321   XZ=              2.0716   YZ=             -3.5210
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              9.0180   YY=              4.7479   ZZ=            -13.7659
   XY=             11.9321   XZ=              2.0716   YZ=             -3.5210
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            215.7494  YYY=            152.6310  ZZZ=             82.8259  XYY=            110.1604
  XXY=             -9.6379  XXZ=           -111.8799  XZZ=             44.0228  YZZ=            -98.5316
  YYZ=            -81.8231  XYZ=             19.0694
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -11062.8087 YYYY=          -6483.3688 ZZZZ=          -4977.9471 XXXY=              1.5967
 XXXZ=           -240.7943 YYYX=            157.1219 YYYZ=            -10.7653 ZZZX=            147.6021
 ZZZY=           -175.4667 XXYY=          -2798.8430 XXZZ=          -2841.3444 YYZZ=          -1985.2338
 XXYZ=            190.3013 YYXZ=             21.7451 ZZXY=            105.6628
 N-N= 5.154567053541D+03 E-N=-1.485149962299D+04  KE= 1.871185690719D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00002       0.02212       0.00789       0.00738
     2  C(13)              0.00006       0.06304       0.02249       0.02103
     3  C(13)              0.00100       1.12401       0.40107       0.37493
     4  C(13)             -0.00017      -0.18845      -0.06724      -0.06286
     5  N(14)              0.00157       0.50869       0.18151       0.16968
     6  C(13)              0.00066       0.74633       0.26631       0.24895
     7  N(14)              0.04424      14.29334       5.10022       4.76775
     8  C(13)              0.00002       0.01939       0.00692       0.00647
     9  C(13)             -0.00005      -0.05333      -0.01903      -0.01779
    10  C(13)              0.00079       0.88885       0.31717       0.29649
    11  C(13)             -0.00052      -0.58811      -0.20985      -0.19617
    12  O(17)              0.00061      -0.37019      -0.13209      -0.12348
    13  O(17)              0.00137      -0.82801      -0.29546      -0.27620
    14  C(13)              0.00003       0.03689       0.01316       0.01231
    15  C(13)              0.00027       0.30483       0.10877       0.10168
    16  C(13)              0.00289       3.25326       1.16085       1.08517
    17  C(13)              0.00129       1.44967       0.51728       0.48356
    18  N(14)              0.00512       1.65391       0.59016       0.55169
    19  C(13)              0.00206       2.31889       0.82744       0.77350
    20  N(14)              0.12115      39.14504      13.96792      13.05738
    21  C(13)              0.00004       0.04296       0.01533       0.01433
    22  C(13)              0.00018       0.20666       0.07374       0.06893
    23  C(13)              0.00230       2.58560       0.92260       0.86246
    24  C(13)             -0.00028      -0.31654      -0.11295      -0.10559
    25  N(14)              0.00620       2.00377       0.71499       0.66838
    26  C(13)              0.00491       5.51771       1.96886       1.84051
    27  N(14)              0.10691      34.54273      12.32570      11.52221
    28  H(1)               0.00001       0.02339       0.00835       0.00780
    29  H(1)               0.00000       0.00047       0.00017       0.00016
    30  H(1)               0.00000      -0.00456      -0.00163      -0.00152
    31  H(1)               0.00001       0.02758       0.00984       0.00920
    32  H(1)               0.00004       0.17382       0.06202       0.05798
    33  H(1)               0.00008       0.36223       0.12925       0.12083
    34  H(1)               0.00013       0.57171       0.20400       0.19070
    35  H(1)               0.00008       0.37639       0.13431       0.12555
    36  H(1)               0.00000      -0.00185      -0.00066      -0.00062
    37  H(1)               0.00000       0.00038       0.00013       0.00013
    38  H(1)               0.00000      -0.00458      -0.00163      -0.00153
    39  H(1)               0.00002       0.06912       0.02466       0.02306
    40  H(1)               0.00000       0.00332       0.00119       0.00111
    41  H(1)              -0.00003      -0.11891      -0.04243      -0.03966
    42  H(1)               0.00001       0.05710       0.02037       0.01904
    43  H(1)               0.00000      -0.00753      -0.00269      -0.00251
    44  H(1)               0.00000       0.00511       0.00182       0.00170
    45  H(1)               0.00000       0.01904       0.00680       0.00635
    46  H(1)               0.00011       0.48865       0.17436       0.16299
    47  H(1)               0.00001       0.03087       0.01101       0.01030
    48  H(1)               0.00022       0.99726       0.35585       0.33265
    49  H(1)               0.00032       1.43040       0.51040       0.47713
    50  H(1)               0.00026       1.15081       0.41064       0.38387
    51  H(1)               0.00000       0.01258       0.00449       0.00420
    52  H(1)               0.00000      -0.00903      -0.00322      -0.00301
    53  H(1)               0.00000       0.00052       0.00019       0.00017
    54  H(1)               0.00009       0.39915       0.14243       0.13314
    55  H(1)               0.00001       0.05128       0.01830       0.01710
    56  H(1)               0.00031       1.40433       0.50110       0.46843
    57  H(1)               0.00040       1.79601       0.64086       0.59908
    58  H(1)               0.00038       1.68574       0.60151       0.56230
    59  O(17)              0.07970     -48.31543     -17.24015     -16.11629
    60  H(1)              -0.00144      -6.44655      -2.30029      -2.15034
    61  H(1)              -0.00071      -3.19059      -1.13848      -1.06427
    62  C(13)             -0.00001      -0.01029      -0.00367      -0.00343
    63  O(17)              0.00056      -0.33861      -0.12083      -0.11295
    64  N(14)              0.00001       0.00381       0.00136       0.00127
    65  C(13)             -0.00038      -0.42241      -0.15073      -0.14090
    66  C(13)              0.00076       0.85573       0.30535       0.28544
    67  O(17)              0.03391     -20.55413      -7.33423      -6.85612
    68  N(14)              0.00358       1.15737       0.41298       0.38606
    69  H(1)               0.00006       0.24863       0.08872       0.08293
    70  H(1)              -0.00002      -0.10880      -0.03882      -0.03629
    71  H(1)               0.00000       0.00047       0.00017       0.00016
    72  H(1)              -0.00012      -0.53020      -0.18919      -0.17685
    73  C(13)             -0.00042      -0.47576      -0.16976      -0.15870
    74  H(1)               0.00025       1.10273       0.39348       0.36783
    75  H(1)               0.00001       0.05519       0.01969       0.01841
    76  H(1)               0.00035       1.55271       0.55405       0.51793
    77  C(13)              0.00005       0.05978       0.02133       0.01994
    78  H(1)               0.00000      -0.00632      -0.00225      -0.00211
    79  H(1)               0.00000       0.01160       0.00414       0.00387
    80  H(1)               0.00000      -0.00003      -0.00001      -0.00001
    81  Cu(63)             0.00000      -0.00009      -0.00003      -0.00003
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000378     -0.000075     -0.000303
     2   Atom        0.000604     -0.000494     -0.000111
     3   Atom        0.000249     -0.000977      0.000728
     4   Atom        0.005378     -0.003437     -0.001941
     5   Atom        0.000221      0.000141     -0.000362
     6   Atom       -0.001898      0.003035     -0.001137
     7   Atom        0.001680     -0.002203      0.000523
     8   Atom        0.001260     -0.000575     -0.000685
     9   Atom        0.001068     -0.000548     -0.000520
    10   Atom        0.002710     -0.001308     -0.001402
    11   Atom        0.002985     -0.001744     -0.001241
    12   Atom        0.013035     -0.006804     -0.006231
    13   Atom        0.033409     -0.019585     -0.013825
    14   Atom       -0.000053     -0.000141      0.000195
    15   Atom       -0.000849     -0.000633      0.001482
    16   Atom       -0.003202     -0.001931      0.005133
    17   Atom        0.001503     -0.003779      0.002276
    18   Atom       -0.002875     -0.006376      0.009250
    19   Atom       -0.004580     -0.007613      0.012193
    20   Atom       -0.084829     -0.034368      0.119197
    21   Atom       -0.000067      0.000704     -0.000637
    22   Atom        0.000568      0.000437     -0.001005
    23   Atom        0.001595     -0.000455     -0.001140
    24   Atom       -0.000840      0.007573     -0.006733
    25   Atom        0.002104      0.000470     -0.002575
    26   Atom        0.002198     -0.004953      0.002755
    27   Atom        0.076955     -0.033435     -0.043520
    28   Atom        0.000287     -0.000109     -0.000177
    29   Atom        0.000553     -0.000097     -0.000456
    30   Atom        0.000145      0.000100     -0.000245
    31   Atom        0.000736     -0.000548     -0.000188
    32   Atom        0.000174     -0.000335      0.000161
    33   Atom        0.004690     -0.003080     -0.001611
    34   Atom       -0.000486      0.000414      0.000072
    35   Atom       -0.003117      0.003263     -0.000146
    36   Atom        0.002016     -0.000879     -0.001137
    37   Atom        0.001155     -0.000564     -0.000592
    38   Atom        0.000833     -0.000359     -0.000474
    39   Atom        0.000689     -0.000339     -0.000350
    40   Atom        0.000888     -0.000505     -0.000383
    41   Atom        0.001189     -0.000611     -0.000577
    42   Atom        0.000785     -0.000282     -0.000503
    43   Atom        0.000228     -0.000398      0.000170
    44   Atom       -0.000060     -0.000079      0.000139
    45   Atom       -0.000095      0.000215     -0.000120
    46   Atom       -0.000510     -0.000402      0.000912
    47   Atom       -0.000586      0.000076      0.000510
    48   Atom        0.000866      0.000863     -0.001729
    49   Atom       -0.000994     -0.001161      0.002155
    50   Atom       -0.000520     -0.003641      0.004161
    51   Atom       -0.000070      0.000755     -0.000686
    52   Atom       -0.000341      0.001008     -0.000667
    53   Atom       -0.000017      0.000412     -0.000395
    54   Atom        0.000207      0.000141     -0.000348
    55   Atom        0.000674     -0.000051     -0.000623
    56   Atom       -0.001494      0.004980     -0.003486
    57   Atom        0.001127     -0.000909     -0.000218
    58   Atom        0.002084     -0.003537      0.001452
    59   Atom       -0.051365      0.292018     -0.240654
    60   Atom       -0.009967     -0.010501      0.020468
    61   Atom        0.014563     -0.007618     -0.006945
    62   Atom        0.001283      0.000148     -0.001430
    63   Atom        0.003057     -0.001617     -0.001440
    64   Atom        0.000476      0.001456     -0.001933
    65   Atom       -0.001725      0.004285     -0.002561
    66   Atom       -0.003014      0.004570     -0.001556
    67   Atom       -0.038191      0.025999      0.012193
    68   Atom        0.007387     -0.008269      0.000882
    69   Atom       -0.002565      0.005213     -0.002648
    70   Atom       -0.001215      0.002531     -0.001316
    71   Atom        0.000115      0.000959     -0.001073
    72   Atom       -0.001943      0.003643     -0.001700
    73   Atom       -0.001120      0.000486      0.000634
    74   Atom       -0.000763      0.000132      0.000632
    75   Atom       -0.001908     -0.000480      0.002388
    76   Atom       -0.000060      0.000009      0.000051
    77   Atom        0.001121     -0.000297     -0.000824
    78   Atom        0.000620     -0.000217     -0.000403
    79   Atom        0.001509     -0.000637     -0.000872
    80   Atom        0.000695     -0.000046     -0.000649
    81   Atom        0.917831     -0.445480     -0.472351
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000595      0.000406      0.000271
     2   Atom        0.000690      0.001045      0.000517
     3   Atom        0.001807      0.002096      0.001360
     4   Atom        0.001608      0.005830      0.002555
     5   Atom        0.001689      0.003032      0.003730
     6   Atom        0.000397      0.002180      0.008926
     7   Atom        0.037869      0.033622      0.029667
     8   Atom        0.000311     -0.000056      0.000016
     9   Atom       -0.000037     -0.000252     -0.000009
    10   Atom       -0.000726     -0.000279      0.000030
    11   Atom       -0.001656     -0.000912     -0.000017
    12   Atom       -0.004082     -0.001982      0.000691
    13   Atom       -0.001645      0.020989      0.000387
    14   Atom        0.000592     -0.000663     -0.000699
    15   Atom        0.000551     -0.001128     -0.001414
    16   Atom        0.000162     -0.001619     -0.002262
    17   Atom        0.007763     -0.007563     -0.007622
    18   Atom        0.001746     -0.002446     -0.001897
    19   Atom        0.006277      0.007541      0.000594
    20   Atom       -0.003023     -0.020895     -0.091015
    21   Atom       -0.000887     -0.000098      0.000038
    22   Atom       -0.001647     -0.000550      0.000486
    23   Atom       -0.003259     -0.001818      0.002043
    24   Atom       -0.009286     -0.002405     -0.001534
    25   Atom       -0.006203     -0.006604      0.002090
    26   Atom       -0.002783     -0.014660     -0.005351
    27   Atom       -0.080222     -0.058779      0.043704
    28   Atom        0.000351      0.000292      0.000172
    29   Atom        0.000693      0.000291      0.000190
    30   Atom        0.000553      0.000337      0.000324
    31   Atom        0.000333      0.000827      0.000239
    32   Atom        0.000368      0.000679      0.000372
    33   Atom        0.000094      0.003740      0.000561
    34   Atom        0.000698      0.000678      0.001223
    35   Atom        0.000174      0.000191      0.004835
    36   Atom        0.000714     -0.000249     -0.000040
    37   Atom        0.000239      0.000282      0.000060
    38   Atom        0.000355     -0.000093     -0.000022
    39   Atom       -0.000049     -0.000094      0.000002
    40   Atom       -0.000017     -0.000448     -0.000009
    41   Atom       -0.000564      0.000280     -0.000093
    42   Atom       -0.000582     -0.000260      0.000161
    43   Atom        0.000562     -0.000937     -0.000609
    44   Atom        0.000341     -0.000435     -0.000437
    45   Atom        0.000767     -0.000594     -0.000749
    46   Atom        0.000186     -0.000544     -0.000533
    47   Atom        0.000169     -0.000295     -0.000912
    48   Atom        0.004670     -0.002821     -0.003357
    49   Atom       -0.000048      0.000617     -0.000669
    50   Atom        0.000446      0.005258      0.000515
    51   Atom       -0.001009      0.000120     -0.000242
    52   Atom       -0.000760     -0.000142      0.000271
    53   Atom       -0.000560     -0.000044      0.000044
    54   Atom       -0.000817     -0.000432      0.000404
    55   Atom       -0.000892     -0.000101      0.000092
    56   Atom       -0.004808      0.000457     -0.001736
    57   Atom       -0.000681     -0.001645      0.000327
    58   Atom        0.001377     -0.006062     -0.001874
    59   Atom       -0.350339     -0.079854      0.123770
    60   Atom       -0.008601     -0.017826     -0.000138
    61   Atom       -0.010582      0.010488     -0.001805
    62   Atom        0.002517      0.001019      0.000946
    63   Atom        0.003631      0.003725      0.002385
    64   Atom        0.002288      0.000360      0.000306
    65   Atom        0.002192     -0.000076      0.000548
    66   Atom       -0.000506     -0.004653     -0.002354
    67   Atom        0.021550     -0.018825     -0.061574
    68   Atom        0.009977     -0.021069     -0.011537
    69   Atom        0.002514      0.000865      0.003479
    70   Atom        0.000823      0.000080      0.000359
    71   Atom        0.001503     -0.000019     -0.000053
    72   Atom       -0.000972     -0.000536     -0.000381
    73   Atom       -0.000864      0.001087     -0.002323
    74   Atom       -0.000524      0.000676     -0.001286
    75   Atom       -0.000969      0.001618     -0.002792
    76   Atom       -0.001472      0.001529     -0.001663
    77   Atom        0.001075      0.000458      0.000276
    78   Atom        0.000715      0.000541      0.000311
    79   Atom        0.000818      0.000432      0.000156
    80   Atom        0.000885      0.000116      0.000074
    81   Atom       -2.617016     -1.556017      0.187010
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0005    -0.066    -0.024    -0.022 -0.5735  0.3287  0.7503
     1 C(13)  Bbb    -0.0005    -0.064    -0.023    -0.021 -0.2791  0.7827 -0.5562
              Bcc     0.0010     0.131     0.047     0.044  0.7702  0.5285  0.3572
 
              Baa    -0.0009    -0.116    -0.042    -0.039 -0.3759 -0.4366  0.8173
     2 C(13)  Bbb    -0.0008    -0.111    -0.039    -0.037 -0.5371  0.8214  0.1918
              Bcc     0.0017     0.227     0.081     0.076  0.7551  0.3669  0.5433
 
              Baa    -0.0023    -0.306    -0.109    -0.102 -0.6239  0.7770  0.0834
     3 C(13)  Bbb    -0.0014    -0.186    -0.066    -0.062 -0.4671 -0.4563  0.7574
              Bcc     0.0037     0.492     0.176     0.164  0.6266  0.4336  0.6476
 
              Baa    -0.0061    -0.822    -0.293    -0.274 -0.3162 -0.5475  0.7748
     4 C(13)  Bbb    -0.0030    -0.408    -0.145    -0.136 -0.4301  0.8107  0.3973
              Bcc     0.0092     1.230     0.439     0.410  0.8456  0.2076  0.4918
 
              Baa    -0.0042    -0.163    -0.058    -0.054 -0.3258 -0.5386  0.7770
     5 N(14)  Bbb    -0.0015    -0.056    -0.020    -0.019  0.7858 -0.6112 -0.0941
              Bcc     0.0057     0.219     0.078     0.073  0.5256  0.5800  0.6224
 
              Baa    -0.0085    -1.147    -0.409    -0.383 -0.2192 -0.5909  0.7764
     6 C(13)  Bbb    -0.0018    -0.241    -0.086    -0.081  0.9661 -0.2425  0.0883
              Bcc     0.0103     1.388     0.495     0.463  0.1361  0.7695  0.6240
 
              Baa    -0.0384    -1.481    -0.528    -0.494  0.7365 -0.6638 -0.1302
     7 N(14)  Bbb    -0.0292    -1.126    -0.402    -0.376 -0.2951 -0.4885  0.8212
              Bcc     0.0676     2.607     0.930     0.870  0.6087  0.5664  0.5556
 
              Baa    -0.0007    -0.093    -0.033    -0.031  0.0791 -0.3291  0.9410
     8 C(13)  Bbb    -0.0006    -0.083    -0.030    -0.028 -0.1441  0.9302  0.3375
              Bcc     0.0013     0.176     0.063     0.059  0.9864  0.1623 -0.0262
 
              Baa    -0.0006    -0.076    -0.027    -0.025  0.1363  0.5838  0.8004
     9 C(13)  Bbb    -0.0005    -0.072    -0.026    -0.024 -0.0720  0.8116 -0.5797
              Bcc     0.0011     0.149     0.053     0.050  0.9880 -0.0213 -0.1527
 
              Baa    -0.0014    -0.194    -0.069    -0.065  0.1787  0.8085  0.5607
    10 C(13)  Bbb    -0.0014    -0.189    -0.067    -0.063 -0.0434 -0.5629  0.8254
              Bcc     0.0029     0.383     0.137     0.128  0.9829 -0.1718 -0.0655
 
              Baa    -0.0024    -0.316    -0.113    -0.105  0.3280  0.9014  0.2827
    11 C(13)  Bbb    -0.0013    -0.176    -0.063    -0.059  0.0756 -0.3233  0.9433
              Bcc     0.0037     0.491     0.175     0.164  0.9416 -0.2880 -0.1742
 
              Baa    -0.0077     0.556     0.198     0.185  0.1671  0.9590 -0.2288
    12 O(17)  Bbb    -0.0064     0.461     0.165     0.154  0.1422  0.2062  0.9681
              Bcc     0.0141    -1.017    -0.363    -0.339  0.9756 -0.1943 -0.1019
 
              Baa    -0.0222     1.603     0.572     0.535 -0.3402 -0.3489  0.8732
    13 O(17)  Bbb    -0.0193     1.394     0.497     0.465 -0.1038  0.9369  0.3339
              Bcc     0.0414    -2.997    -1.069    -1.000  0.9346 -0.0229  0.3549
 
              Baa    -0.0007    -0.096    -0.034    -0.032 -0.3910  0.8454  0.3639
    14 C(13)  Bbb    -0.0006    -0.081    -0.029    -0.027  0.7431  0.0566  0.6668
              Bcc     0.0013     0.177     0.063     0.059 -0.5431 -0.5312  0.6503
 
              Baa    -0.0013    -0.180    -0.064    -0.060  0.2363  0.8279  0.5086
    15 C(13)  Bbb    -0.0013    -0.174    -0.062    -0.058  0.9108 -0.3711  0.1809
              Bcc     0.0026     0.355     0.127     0.118 -0.3385 -0.4205  0.8418
 
              Baa    -0.0036    -0.479    -0.171    -0.160  0.9434  0.2328  0.2360
    16 C(13)  Bbb    -0.0025    -0.336    -0.120    -0.112 -0.2846  0.9339  0.2163
              Bcc     0.0061     0.815     0.291     0.272 -0.1701 -0.2712  0.9474
 
              Baa    -0.0099    -1.330    -0.475    -0.444 -0.3923  0.8695  0.3002
    17 C(13)  Bbb    -0.0057    -0.759    -0.271    -0.253  0.6913  0.0634  0.7198
              Bcc     0.0156     2.090     0.746     0.697 -0.6068 -0.4899  0.6260
 
              Baa    -0.0071    -0.275    -0.098    -0.092 -0.3503  0.9350  0.0559
    18 N(14)  Bbb    -0.0029    -0.111    -0.040    -0.037  0.9146  0.3285  0.2358
              Bcc     0.0100     0.387     0.138     0.129 -0.2021 -0.1338  0.9702
 
              Baa    -0.0133    -1.789    -0.638    -0.597 -0.6716  0.7183  0.1817
    19 C(13)  Bbb    -0.0021    -0.284    -0.101    -0.095  0.6334  0.6839 -0.3622
              Bcc     0.0154     2.073     0.740     0.691  0.3844  0.1282  0.9142
 
              Baa    -0.0938    -3.619    -1.291    -1.207  0.8283  0.4813  0.2869
    20 N(14)  Bbb    -0.0689    -2.659    -0.949    -0.887 -0.5557  0.7709  0.3112
              Bcc     0.1628     6.277     2.240     2.094 -0.0714 -0.4172  0.9060
 
              Baa    -0.0007    -0.095    -0.034    -0.032  0.6263  0.3756  0.6832
    21 C(13)  Bbb    -0.0006    -0.078    -0.028    -0.026 -0.5537 -0.4026  0.7289
              Bcc     0.0013     0.173     0.062     0.058 -0.5488  0.8348  0.0442
 
              Baa    -0.0012    -0.159    -0.057    -0.053  0.5258  0.2943  0.7981
    22 C(13)  Bbb    -0.0011    -0.151    -0.054    -0.050  0.4753  0.6764 -0.5626
              Bcc     0.0023     0.310     0.111     0.104  0.7054 -0.6752 -0.2158
 
              Baa    -0.0032    -0.425    -0.152    -0.142  0.3638  0.7987 -0.4792
    23 C(13)  Bbb    -0.0020    -0.264    -0.094    -0.088  0.5861  0.2035  0.7842
              Bcc     0.0051     0.689     0.246     0.230  0.7239 -0.5662 -0.3941
 
              Baa    -0.0096    -1.293    -0.461    -0.431  0.5994  0.3860  0.7012
    24 C(13)  Bbb    -0.0039    -0.527    -0.188    -0.176 -0.5890 -0.3805  0.7130
              Bcc     0.0136     1.820     0.649     0.607 -0.5420  0.8404  0.0007
 
              Baa    -0.0079    -0.303    -0.108    -0.101  0.6520  0.3120  0.6910
    25 N(14)  Bbb    -0.0028    -0.109    -0.039    -0.036  0.2275  0.7889 -0.5709
              Bcc     0.0107     0.412     0.147     0.138  0.7232 -0.5295 -0.4434
 
              Baa    -0.0154    -2.063    -0.736    -0.688  0.6040  0.4857  0.6318
    26 C(13)  Bbb    -0.0019    -0.259    -0.092    -0.086 -0.4068  0.8697 -0.2797
              Bcc     0.0173     2.322     0.829     0.775 -0.6853 -0.0881  0.7229
 
              Baa    -0.0842    -3.248    -1.159    -1.083  0.1764  0.7873 -0.5908
    27 N(14)  Bbb    -0.0625    -2.412    -0.861    -0.805  0.5469  0.4206  0.7238
              Bcc     0.1467     5.660     2.019     1.888  0.8184 -0.4508 -0.3564
 
              Baa    -0.0003    -0.170    -0.061    -0.057 -0.1285 -0.4924  0.8608
    28 H(1)   Bbb    -0.0003    -0.168    -0.060    -0.056 -0.5911  0.7350  0.3322
              Bcc     0.0006     0.338     0.121     0.113  0.7963  0.4662  0.3856
 
              Baa    -0.0005    -0.289    -0.103    -0.096 -0.3421  0.7669 -0.5430
    29 H(1)   Bbb    -0.0005    -0.284    -0.101    -0.095 -0.4543  0.3709  0.8100
              Bcc     0.0011     0.572     0.204     0.191  0.8225  0.5238  0.2215
 
              Baa    -0.0004    -0.235    -0.084    -0.078 -0.2492 -0.2975  0.9216
    30 H(1)   Bbb    -0.0004    -0.230    -0.082    -0.077 -0.7037  0.7095  0.0387
              Bcc     0.0009     0.465     0.166     0.155  0.6654  0.6389  0.3861
 
              Baa    -0.0007    -0.372    -0.133    -0.124 -0.3347 -0.5168  0.7880
    31 H(1)   Bbb    -0.0006    -0.328    -0.117    -0.109 -0.4262  0.8288  0.3625
              Bcc     0.0013     0.700     0.250     0.233  0.8404  0.2145  0.4977
 
              Baa    -0.0005    -0.285    -0.102    -0.095 -0.1006  0.9148 -0.3912
    32 H(1)   Bbb    -0.0005    -0.272    -0.097    -0.091  0.7415 -0.1932 -0.6426
              Bcc     0.0010     0.558     0.199     0.186  0.6634  0.3547  0.6588
 
              Baa    -0.0037    -1.978    -0.706    -0.660 -0.3183 -0.6051  0.7298
    33 H(1)   Bbb    -0.0027    -1.459    -0.520    -0.487 -0.2806  0.7954  0.5371
              Bcc     0.0064     3.436     1.226     1.146  0.9055  0.0338  0.4230
 
              Baa    -0.0010    -0.540    -0.193    -0.180 -0.3385 -0.5119  0.7896
    34 H(1)   Bbb    -0.0009    -0.462    -0.165    -0.154  0.8607 -0.5076  0.0399
              Bcc     0.0019     1.002     0.357     0.334  0.3803  0.6931  0.6123
 
              Baa    -0.0036    -1.908    -0.681    -0.636 -0.1218 -0.5710  0.8119
    35 H(1)   Bbb    -0.0031    -1.663    -0.593    -0.555  0.9922 -0.0912  0.0847
              Bcc     0.0067     3.570     1.274     1.191  0.0257  0.8159  0.5776
 
              Baa    -0.0012    -0.618    -0.221    -0.206  0.1069 -0.1319  0.9855
    36 H(1)   Bbb    -0.0010    -0.557    -0.199    -0.186 -0.2129  0.9651  0.1523
              Bcc     0.0022     1.175     0.419     0.392  0.9712  0.2261 -0.0751
 
              Baa    -0.0006    -0.345    -0.123    -0.115 -0.0881 -0.4076  0.9089
    37 H(1)   Bbb    -0.0006    -0.313    -0.112    -0.105 -0.1863  0.9031  0.3870
              Bcc     0.0012     0.658     0.235     0.219  0.9785  0.1352  0.1555
 
              Baa    -0.0005    -0.257    -0.092    -0.086  0.0991 -0.1064  0.9894
    38 H(1)   Bbb    -0.0005    -0.243    -0.087    -0.081 -0.2546  0.9585  0.1286
              Bcc     0.0009     0.500     0.178     0.167  0.9619  0.2647 -0.0679
 
              Baa    -0.0004    -0.192    -0.068    -0.064  0.0958  0.1563  0.9831
    39 H(1)   Bbb    -0.0003    -0.182    -0.065    -0.061  0.0322  0.9866 -0.1600
              Bcc     0.0007     0.374     0.133     0.125  0.9949 -0.0469 -0.0895
 
              Baa    -0.0005    -0.284    -0.101    -0.095  0.2740  0.4464  0.8518
    40 H(1)   Bbb    -0.0005    -0.266    -0.095    -0.089 -0.1276  0.8948 -0.4279
              Bcc     0.0010     0.549     0.196     0.183  0.9532 -0.0085 -0.3022
 
              Baa    -0.0008    -0.413    -0.147    -0.138  0.2648  0.9611  0.0789
    41 H(1)   Bbb    -0.0006    -0.331    -0.118    -0.110 -0.1638 -0.0358  0.9858
              Bcc     0.0014     0.744     0.266     0.248  0.9503 -0.2740  0.1480
 
              Baa    -0.0006    -0.316    -0.113    -0.105 -0.1102 -0.6116  0.7835
    42 H(1)   Bbb    -0.0005    -0.270    -0.096    -0.090  0.4271  0.6827  0.5929
              Bcc     0.0011     0.586     0.209     0.195  0.8975 -0.3999 -0.1859
 
              Baa    -0.0008    -0.423    -0.151    -0.141  0.2110  0.7200  0.6611
    43 H(1)   Bbb    -0.0007    -0.377    -0.134    -0.126  0.7280 -0.5671  0.3852
              Bcc     0.0015     0.799     0.285     0.267  0.6523  0.4000 -0.6438
 
              Baa    -0.0004    -0.224    -0.080    -0.075 -0.0467  0.8044  0.5923
    44 H(1)   Bbb    -0.0004    -0.216    -0.077    -0.072  0.8468 -0.2826  0.4507
              Bcc     0.0008     0.441     0.157     0.147 -0.5299 -0.5226  0.6679
 
              Baa    -0.0007    -0.389    -0.139    -0.130 -0.5071  0.7494  0.4258
    45 H(1)   Bbb    -0.0007    -0.374    -0.134    -0.125  0.6746  0.0376  0.7372
              Bcc     0.0014     0.764     0.272     0.255  0.5365  0.6610 -0.5246
 
              Baa    -0.0007    -0.370    -0.132    -0.124  0.9507 -0.0452  0.3068
    46 H(1)   Bbb    -0.0006    -0.315    -0.112    -0.105 -0.0568  0.9472  0.3155
              Bcc     0.0013     0.685     0.245     0.229 -0.3049 -0.3174  0.8980
 
              Baa    -0.0007    -0.371    -0.132    -0.124  0.7014  0.4752  0.5313
    47 H(1)   Bbb    -0.0006    -0.318    -0.113    -0.106  0.6906 -0.6376 -0.3415
              Bcc     0.0013     0.689     0.246     0.230 -0.1765 -0.6064  0.7753
 
              Baa    -0.0041    -2.207    -0.788    -0.736 -0.3092  0.7121  0.6303
    48 H(1)   Bbb    -0.0034    -1.840    -0.657    -0.614  0.7123 -0.2657  0.6496
              Bcc     0.0076     4.047     1.444     1.350  0.6301  0.6499 -0.4250
 
              Baa    -0.0013    -0.701    -0.250    -0.234 -0.3118  0.9211  0.2331
    49 H(1)   Bbb    -0.0011    -0.577    -0.206    -0.193  0.9332  0.3430 -0.1070
              Bcc     0.0024     1.279     0.456     0.427  0.1785 -0.1841  0.9666
 
              Baa    -0.0040    -2.116    -0.755    -0.706  0.8068 -0.3111 -0.5023
    50 H(1)   Bbb    -0.0037    -1.948    -0.695    -0.650  0.2303  0.9485 -0.2176
              Bcc     0.0076     4.064     1.450     1.356  0.5441  0.0599  0.8369
 
              Baa    -0.0008    -0.411    -0.147    -0.137  0.6505  0.5180  0.5555
    51 H(1)   Bbb    -0.0007    -0.371    -0.132    -0.124 -0.5221 -0.2262  0.8223
              Bcc     0.0015     0.782     0.279     0.261 -0.5516  0.8249 -0.1233
 
              Baa    -0.0007    -0.385    -0.137    -0.128  0.4517  0.0591  0.8902
    52 H(1)   Bbb    -0.0007    -0.359    -0.128    -0.120  0.7941  0.4282 -0.4314
              Bcc     0.0014     0.744     0.265     0.248 -0.4066  0.9018  0.1465
 
              Baa    -0.0004    -0.219    -0.078    -0.073  0.6446  0.4034  0.6494
    53 H(1)   Bbb    -0.0004    -0.207    -0.074    -0.069 -0.5134 -0.4010  0.7587
              Bcc     0.0008     0.427     0.152     0.142 -0.5665  0.8225  0.0514
 
              Baa    -0.0006    -0.344    -0.123    -0.115  0.7132  0.6950  0.0913
    54 H(1)   Bbb    -0.0006    -0.305    -0.109    -0.102  0.1869 -0.3140  0.9308
              Bcc     0.0012     0.648     0.231     0.216  0.6756 -0.6468 -0.3539
 
              Baa    -0.0007    -0.354    -0.126    -0.118  0.4379  0.7180 -0.5410
    55 H(1)   Bbb    -0.0006    -0.331    -0.118    -0.110  0.3523  0.4166  0.8380
              Bcc     0.0013     0.685     0.244     0.229  0.8271 -0.5576 -0.0706
 
              Baa    -0.0043    -2.315    -0.826    -0.772  0.6841  0.4586  0.5672
    56 H(1)   Bbb    -0.0035    -1.852    -0.661    -0.618 -0.5664 -0.1560  0.8093
              Bcc     0.0078     4.167     1.487     1.390 -0.4596  0.8748 -0.1530
 
              Baa    -0.0014    -0.726    -0.259    -0.242  0.5815  0.3413  0.7385
    57 H(1)   Bbb    -0.0010    -0.554    -0.198    -0.185 -0.0209  0.9137 -0.4059
              Bcc     0.0024     1.281     0.457     0.427  0.8133 -0.2206 -0.5385
 
              Baa    -0.0046    -2.441    -0.871    -0.814  0.4961  0.5517  0.6704
    58 H(1)   Bbb    -0.0037    -1.978    -0.706    -0.660 -0.5029  0.8121 -0.2960
              Bcc     0.0083     4.419     1.577     1.474  0.7077  0.1903 -0.6804
 
              Baa    -0.2715    19.645     7.010     6.553  0.7386  0.3300  0.5879
    59 O(17)  Bbb    -0.2668    19.308     6.890     6.440 -0.4287 -0.4431  0.7873
              Bcc     0.5383   -38.952   -13.899   -12.993 -0.5204  0.8335  0.1858
 
              Baa    -0.0232   -12.361    -4.411    -4.123  0.7819  0.5344  0.3211
    60 H(1)   Bbb    -0.0058    -3.115    -1.111    -1.039 -0.4507  0.8404 -0.3011
              Bcc     0.0290    15.476     5.522     5.162 -0.4307  0.0906  0.8979
 
              Baa    -0.0134    -7.169    -2.558    -2.391  0.4686  0.6756 -0.5692
    61 H(1)   Bbb    -0.0091    -4.835    -1.725    -1.613 -0.0381  0.6592  0.7510
              Bcc     0.0225    12.004     4.283     4.004  0.8826 -0.3302  0.3346
 
              Baa    -0.0019    -0.260    -0.093    -0.087 -0.3795  0.7207 -0.5802
    62 C(13)  Bbb    -0.0017    -0.233    -0.083    -0.078 -0.5409  0.3360  0.7711
              Bcc     0.0037     0.493     0.176     0.164  0.7506  0.6064  0.2623
 
              Baa    -0.0039     0.283     0.101     0.095 -0.0233  0.7374 -0.6751
    63 O(17)  Bbb    -0.0034     0.243     0.087     0.081  0.6293 -0.5139 -0.5830
              Bcc     0.0073    -0.526    -0.188    -0.176  0.7768  0.4385  0.4521
 
              Baa    -0.0020    -0.077    -0.027    -0.026 -0.1644  0.0217  0.9861
    64 N(14)  Bbb    -0.0014    -0.053    -0.019    -0.018  0.7610 -0.6333  0.1409
              Bcc     0.0033     0.129     0.046     0.043  0.6276  0.7736  0.0876
 
              Baa    -0.0028    -0.372    -0.133    -0.124  0.5451 -0.2320  0.8056
    65 C(13)  Bbb    -0.0023    -0.304    -0.108    -0.101  0.7800 -0.2119 -0.5888
              Bcc     0.0050     0.675     0.241     0.225  0.3073  0.9494  0.0654
 
              Baa    -0.0073    -0.981    -0.350    -0.327  0.7338  0.1620  0.6597
    66 C(13)  Bbb     0.0018     0.237     0.084     0.079  0.6581 -0.4107 -0.6311
              Bcc     0.0055     0.744     0.266     0.248  0.1687  0.8973 -0.4080
 
              Baa    -0.0448     3.239     1.156     1.080  0.9612 -0.2750  0.0204
    67 O(17)  Bbb    -0.0428     3.098     1.105     1.033  0.1638  0.6289  0.7601
              Bcc     0.0876    -6.336    -2.261    -2.114  0.2219  0.7273 -0.6495
 
              Baa    -0.0183    -0.704    -0.251    -0.235  0.4711  0.4233  0.7739
    68 N(14)  Bbb    -0.0130    -0.500    -0.179    -0.167 -0.5393  0.8325 -0.1270
              Bcc     0.0312     1.204     0.430     0.402  0.6980  0.3575 -0.6205
 
              Baa    -0.0040    -2.121    -0.757    -0.708  0.1109 -0.3783  0.9190
    69 H(1)   Bbb    -0.0033    -1.747    -0.624    -0.583  0.9588 -0.2024 -0.1991
              Bcc     0.0073     3.869     1.381     1.291  0.2614  0.9033  0.3403
 
              Baa    -0.0014    -0.741    -0.264    -0.247  0.9733 -0.1930 -0.1241
    70 H(1)   Bbb    -0.0013    -0.720    -0.257    -0.240  0.1035 -0.1133  0.9882
              Bcc     0.0027     1.460     0.521     0.487  0.2048  0.9746  0.0903
 
              Baa    -0.0011    -0.576    -0.205    -0.192 -0.2223  0.1889  0.9565
    71 H(1)   Bbb    -0.0010    -0.544    -0.194    -0.181  0.7655 -0.5738  0.2912
              Bcc     0.0021     1.120     0.399     0.373  0.6038  0.7969 -0.0170
 
              Baa    -0.0025    -1.352    -0.482    -0.451  0.7952  0.1612  0.5845
    72 H(1)   Bbb    -0.0013    -0.688    -0.245    -0.229 -0.5845 -0.0526  0.8097
              Bcc     0.0038     2.039     0.728     0.680 -0.1613  0.9855 -0.0524
 
              Baa    -0.0018    -0.245    -0.087    -0.082 -0.4081  0.5668  0.7157
    73 C(13)  Bbb    -0.0015    -0.200    -0.071    -0.067  0.8630  0.4951  0.1001
              Bcc     0.0033     0.445     0.159     0.148  0.2976 -0.6585  0.6912
 
              Baa    -0.0010    -0.553    -0.197    -0.185  0.9309  0.0154 -0.3650
    74 H(1)   Bbb    -0.0009    -0.492    -0.176    -0.164  0.2094  0.7962  0.5676
              Bcc     0.0020     1.046     0.373     0.349  0.2994 -0.6048  0.7379
 
              Baa    -0.0025    -1.308    -0.467    -0.436  0.9592  0.0935 -0.2667
    75 H(1)   Bbb    -0.0022    -1.165    -0.416    -0.389  0.0567  0.8609  0.5057
              Bcc     0.0046     2.473     0.883     0.825  0.2769 -0.5002  0.8205
 
              Baa    -0.0016    -0.873    -0.312    -0.291 -0.1219  0.6494  0.7506
    76 H(1)   Bbb    -0.0015    -0.788    -0.281    -0.263  0.8222  0.4897 -0.2901
              Bcc     0.0031     1.661     0.593     0.554  0.5560 -0.5818  0.5936
 
              Baa    -0.0009    -0.126    -0.045    -0.042  0.0051 -0.4000  0.9165
    77 C(13)  Bbb    -0.0009    -0.116    -0.041    -0.039 -0.5067  0.7891  0.3472
              Bcc     0.0018     0.243     0.087     0.081  0.8621  0.4662  0.1987
 
              Baa    -0.0006    -0.340    -0.121    -0.113 -0.2331 -0.2917  0.9277
    78 H(1)   Bbb    -0.0006    -0.334    -0.119    -0.112 -0.5344  0.8354  0.1283
              Bcc     0.0013     0.674     0.241     0.225  0.8124  0.4659  0.3506
 
              Baa    -0.0010    -0.508    -0.181    -0.169 -0.0715 -0.2890  0.9547
    79 H(1)   Bbb    -0.0009    -0.486    -0.173    -0.162 -0.3497  0.9036  0.2473
              Bcc     0.0019     0.994     0.355     0.331  0.9341  0.3162  0.1657
 
              Baa    -0.0007    -0.352    -0.125    -0.117 -0.1332  0.0737  0.9883
    80 H(1)   Bbb    -0.0006    -0.339    -0.121    -0.113 -0.5411  0.8301 -0.1348
              Bcc     0.0013     0.690     0.246     0.230  0.8304  0.5527  0.0706
 
              Baa    -2.7906  -395.104  -140.983  -131.793  0.6343  0.6782  0.3710
    81 Cu(63) Bbb    -0.6286   -88.994   -31.755   -29.685  0.0270 -0.4991  0.8662
              Bcc     3.4192   484.098   172.738   161.478  0.7726 -0.5394 -0.3348
 

 ---------------------------------------------------------------------------------

 1\1\GINC-LONG-70A4001LUX\FOpt\UB3LYP\LANL2DZ\C24H43Cu1N8O5(1+,2)\LONG\
 18-Jun-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\1,2\C,-4.0
 717114074,2.5399274922,3.5594859603\C,-3.4486471693,1.1252963381,3.706
 418843\C,-2.1397844376,0.9668649431,2.9831360613\C,-1.7728064719,0.221
 7243866,1.8713639392\N,-0.9740057461,1.6531809617,3.3580213012\C,0.034
 139804,1.3139986188,2.4869069633\N,-0.4192620905,0.4483906143,1.569541
 4498\C,-5.2303087993,0.8987771212,0.1467582179\C,-5.8831321964,-0.0150
 387552,-0.9131532206\C,-5.2521664066,-1.4310972269,-0.9634356731\C,-3.
 7722080046,-1.3455799866,-1.2976779418\O,-3.3399016875,-0.7708549809,-
 2.3336385282\O,-2.9386616969,-1.8816478434,-0.3716548131\C,-2.26738228
 58,4.2378151192,-2.983213818\C,-0.9303171634,3.9078798579,-3.682631165
 5\C,-0.1508347247,2.8160197833,-2.9960830026\C,-0.2848549935,2.1957505
 111,-1.7638788706\N,0.9471117445,2.1769790367,-3.5988519045\C,1.429874
 9887,1.2097845492,-2.7516467435\N,0.7013120199,1.2043148493,-1.6262239
 819\C,4.6860364925,4.0033252674,1.4882096398\C,5.2251291814,2.57821847
 32,1.7308994216\C,4.2147276924,1.5155341497,1.3933172792\C,3.041603442
 7,1.5467192839,0.6550402846\N,4.3323503262,0.1824861062,1.8221882034\C
 ,3.2589014521,-0.5346207984,1.3541232378\N,2.4626047072,0.2713298286,0
 .6431651236\H,-5.0301988494,2.5895349127,4.0894864516\H,-4.2502636911,
 2.7779885586,2.5050011825\H,-3.4194381229,3.3176841057,3.979110217\H,-
 4.1460008828,0.3800038769,3.3090918097\H,-3.3207084454,0.8925282402,4.
 7740706193\H,-2.3796072622,-0.4503488382,1.2853411538\H,-0.8916263334,
 2.2891236323,4.1407055021\H,1.0377879331,1.7002285693,2.5509877445\H,-
 4.1694890546,1.0690929012,-0.0765503915\H,-5.3039310318,0.4521810601,1
 .1480937461\H,-5.7299901738,1.8760473722,0.1757113002\H,-6.9564107235,
 -0.1180523862,-0.7024480822\H,-5.7878637838,0.4450750549,-1.9046352892
 \H,-5.3754151137,-1.9506095047,-0.0074509125\H,-5.7508421944,-2.020353
 4924,-1.7445485693\H,-2.9179547392,3.3563575957,-2.9436612398\H,-2.793
 9049426,5.0275225073,-3.5305296635\H,-2.1034967713,4.5937825224,-1.958
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 50003\RMSD=2.866e-09\RMSF=4.475e-06\Dipole=3.6788731,0.2225392,1.66023
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 341032\PG=C01 [X(C24H43Cu1N8O5)]\\@


 EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN.
 THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE
 OBTAINED THE SPECTRA SHOWN IN FIGURE 8.
 A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969)
 Job cpu time:       0 days 21 hours 47 minutes 25.1 seconds.
 File lengths (MBytes):  RWF=    213 Int=      0 D2E=      0 Chk=     23 Scr=      1
 Normal termination of Gaussian 09 at Thu Jun 18 17:32:29 2020.
